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CifPow CIF dictionary

Version 2.5.0 (2023-04-07)

The CIF_POW dictionary records the definitions of data items needed in powder diffraction studies. Note that unlike most IUCr CIF dictionaries, the data name is not always constructed as ..

Category tree view of data-item definitions

PD_AMORPHOUS
CIF
This section contains information about peaks in an amorphous phase
extracted from the measured or, if present, the processed diffractogram.
Each peak in this table will have a unique label
(see _pd_amorphous.peak_id).
See PD_PEAK for details on the specific peak parameters that may be
recorded. Each amorphous peak may or may not be associated with an indexed
reflection, and as such, an "amorphous" phase could represent a material
with a unknown crystal structure. Amorphous peaks do not correspond to
background, and should not be used as such.
Note that peak positions are customarily determined from the processed
diffractogram, and thus corrections for position and intensity will have
been previously applied.
save_PD_AMORPHOUS

    _definition.id                PD_AMORPHOUS
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2023-01-08
    _description.text
;
    This section contains information about peaks in an amorphous phase
    extracted from the measured or, if present, the processed diffractogram.
    Each peak in this table will have a unique label
    (see _pd_amorphous.peak_id).

    See PD_PEAK for details on the specific peak parameters that may be
    recorded. Each amorphous peak may or may not be associated with an indexed
    reflection, and as such, an "amorphous" phase could represent a material
    with a unknown crystal structure. Amorphous peaks do not correspond to
    background, and should not be used as such.

    Note that peak positions are customarily determined from the processed
    diffractogram, and thus corrections for position and intensity will have
    been previously applied.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_AMORPHOUS

    loop_
      _category_key.name
         '_pd_amorphous.peak_id'
         '_pd_amorphous.phase_id'

save_
_pd_amorphous.peak_id
CIF
An arbitrary code is assigned to each peak in an amorphous phase.
Used to link with _pd_peak.id. Each peak will have a unique code. In cases
where two peaks are severely overlapped, it may be desirable to list them as
a single peak.
A peak ID must be included for every amorphous peak.
save_pd_amorphous.peak_id

    _definition.id                '_pd_amorphous.peak_id'
    _definition.update            2023-01-08
    _description.text
;
    An arbitrary code is assigned to each peak in an amorphous phase.

    Used to link with _pd_peak.id. Each peak will have a unique code. In cases
    where two peaks are severely overlapped, it may be desirable to list them as
    a single peak.

    A peak ID must be included for every amorphous peak.
;
    _name.category_id             pd_amorphous
    _name.object_id               peak_id
    _name.linked_item_id          '_pd_peak.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_
_pd_amorphous.phase_id
CIF
The phase (see _pd_phase.id) to which the amorphous peak relates.
save_pd_amorphous.phase_id

    _definition.id                '_pd_amorphous.phase_id'
    _definition.update            2023-01-08
    _description.text
;
    The phase (see _pd_phase.id) to which the amorphous peak relates.
;
    _name.category_id             pd_amorphous
    _name.object_id               phase_id
    _name.linked_item_id          '_pd_phase.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_
PD_BACKGROUND
CIF
This category defines various background functions that could be used when
calculating diffractograms.
The data items list here allow for the recording of the various coefficients
used, rather than a complete enumeration of the value of the background
calculated at every data point; although doing so is still possible - see
_pd_proc.intensity_bkg_calc.
The computed background values should include all normalization corrections,
and thus are specified on the same scale as the observed intensities
(_pd_meas.counts_* or _pd_meas.intensity_*, and _pd_calc.intensity_total).
If more than one type of background is specified for a particular
diffractogram, then it is assumed they are linearly additive.
Examples:
_pd_diffractogram.id   A_DIFFRACTION_PATTERN
         loop_
         _pd_background.id
         _pd_background.air_or_thermal_diffuse_order
         _pd_background.air_or_thermal_diffuse_coef_1
         _pd_background.air_or_thermal_diffuse_coef_2
         1   0   1.5       0
         2   1   0.0747    0.954
         3   2   0.00132   0.912
_pd_diffractogram.id   A_DIFFRACTION_PATTERN
         loop_
         _pd_background.id
         _pd_background.air_or_thermal_diffuse_coefs_1
         _pd_background.air_or_thermal_diffuse_coefs_2
         1   [1.5 0.0747 0.00132]   [0   0.954  0.912]
_pd_diffractogram.id   A_DIFFRACTION_PATTERN
         loop_
         _pd_background.id
         _pd_background.Chebyshev_order
         _pd_background.Chebyshev_coef
         _pd_background.Chebyshev_coef_su
         _pd_background.X_coordinate
         1   0     4.219   1.30   time-of-flight
         2   1    25.114   1.62   time-of-flight
         3   2   -10.012   1.02   time-of-flight
         4   3     6.720   0.66   time-of-flight
_pd_diffractogram.id   A_DIFFRACTION_PATTERN
         loop_
         _pd_background.id
         _pd_background.Chebyshev_coefs
         _pd_background.Chebyshev_coefs_su
         1   [4.219 25.114 -10.012 6.720]   [1.30 1.62 1.02 0.66]
_pd_diffractogram.id   A_DIFFRACTION_PATTERN
         loop_
         _pd_background.id
         _pd_background.line_segment_X
         _pd_background.line_segment_intensity
         _pd_background.X_coordinate
         1    5.0   150.7   2theta_corrected
         2   10.0    74.3   2theta_corrected
         3   20.0    36.5   2theta_corrected
         4   40.0    33.2   2theta_corrected
         5   80.0    24.5   2theta_corrected
         6  147.0    35.6   2theta_corrected
_pd_diffractogram.id   A_DIFFRACTION_PATTERN
         loop_
         _pd_background.id
         _pd_background.Chebyshev_coefs
         _pd_background.polynomial_coefs
         _pd_background.polynomial_powers
         _pd_background.X_coordinate
         1
         [4.219 25.114 -10.012 6.720]
         [1049.69  5016.63]   [-1 -2]
         2theta
save_PD_BACKGROUND

    _definition.id                PD_BACKGROUND
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2023-01-09
    _description.text
;
    This category defines various background functions that could be used when
    calculating diffractograms.

    The data items list here allow for the recording of the various coefficients
    used, rather than a complete enumeration of the value of the background
    calculated at every data point; although doing so is still possible - see
    _pd_proc.intensity_bkg_calc.

    The computed background values should include all normalization corrections,
    and thus are specified on the same scale as the observed intensities
    (_pd_meas.counts_* or _pd_meas.intensity_*, and _pd_calc.intensity_total).

    If more than one type of background is specified for a particular
    diffractogram, then it is assumed they are linearly additive.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_BACKGROUND

    loop_
      _category_key.name
         '_pd_background.diffractogram_id'
         '_pd_background.id'

    loop_
      _description_example.case
      _description_example.detail
;
         _pd_diffractogram.id   A_DIFFRACTION_PATTERN
         loop_
         _pd_background.id
         _pd_background.air_or_thermal_diffuse_order
         _pd_background.air_or_thermal_diffuse_coef_1
         _pd_background.air_or_thermal_diffuse_coef_2
         1   0   1.5       0
         2   1   0.0747    0.954
         3   2   0.00132   0.912
;
;
         Corresponds to a 2nd order thermal diffuse scattering background
         equation:

         bkg = (1.5) +
               (0.0747*q^2 + 0.954/q^2) +
               (0.0132*(q^4/2) + 0.912*(2/q^4))
;
;
         _pd_diffractogram.id   A_DIFFRACTION_PATTERN
         loop_
         _pd_background.id
         _pd_background.air_or_thermal_diffuse_coefs_1
         _pd_background.air_or_thermal_diffuse_coefs_2
         1   [1.5 0.0747 0.00132]   [0   0.954  0.912]
;
;
         Corresponds to a 2nd order thermal diffuse scattering background
         equation:

         bkg = (1.5) +
               (0.0747*q^2 + 0.954/q^2) +
               (0.0132*(q^4/2) + 0.912*(2/q^4))
;
;
         _pd_diffractogram.id   A_DIFFRACTION_PATTERN
         loop_
         _pd_background.id
         _pd_background.Chebyshev_order
         _pd_background.Chebyshev_coef
         _pd_background.Chebyshev_coef_su
         _pd_background.X_coordinate
         1   0     4.219   1.30   time-of-flight
         2   1    25.114   1.62   time-of-flight
         3   2   -10.012   1.02   time-of-flight
         4   3     6.720   0.66   time-of-flight
;
;
         Corresponds to a 3rd order Chebyshev polynomial with the zeroth
         through third order coefficients having the values 4.219, 25.114,
         -10.012, and 6.720. Each value has a standard uncertainty of 1.30,
         1.62, 1.02, and 0.66, respectively.

         The X-coordinate against which the background function is calculated
         is time-of-flight in microseconds.
;
;
         _pd_diffractogram.id   A_DIFFRACTION_PATTERN
         loop_
         _pd_background.id
         _pd_background.Chebyshev_coefs
         _pd_background.Chebyshev_coefs_su
         1   [4.219 25.114 -10.012 6.720]   [1.30 1.62 1.02 0.66]
;
;
         Corresponds to a 3rd order Chebyshev polynomial with the zeroth
         through third order coefficients having the values 4.219, 25.114,
         -10.012, and 6.720. Each value has a standard uncertainty of 1.30,
         1.62, 1.02, and 0.66, respectively.
;
;
         _pd_diffractogram.id   A_DIFFRACTION_PATTERN
         loop_
         _pd_background.id
         _pd_background.line_segment_X
         _pd_background.line_segment_intensity
         _pd_background.X_coordinate
         1    5.0   150.7   2theta_corrected
         2   10.0    74.3   2theta_corrected
         3   20.0    36.5   2theta_corrected
         4   40.0    33.2   2theta_corrected
         5   80.0    24.5   2theta_corrected
         6  147.0    35.6   2theta_corrected
;
;
         Corresponds to a 5 line-segment background, fixed at the six X,Y
         coordinate pairs given. Values of the background for any given x are
         found by linearly interpolating between the nearest X values given in
         the above loop.

         The X-coordinate against which the background function is calculated
         is corrected 2\q in degrees.
;
;
         _pd_diffractogram.id   A_DIFFRACTION_PATTERN
         loop_
         _pd_background.id
         _pd_background.Chebyshev_coefs
         _pd_background.polynomial_coefs
         _pd_background.polynomial_powers
         _pd_background.X_coordinate
         1
         [4.219 25.114 -10.012 6.720]
         [1049.69  5016.63]   [-1 -2]
         2theta
;
;
         Corresponds to the linear combination of a 3rd order Chebyshev
         polynomial with a standard polynomial background.

         The Chebyshev polynomial coefficients are 4.219, 25.114, -10.012, and
         6.720. The standard polynomial equation is
             bkg = 1049.69/X + 5016.63/X^2^

         The X-coordinate against which the background function is calculated
         is 2\q in degrees.
;

save_
_pd_background.air_or_thermal_diffuse_coef_1
CIF
The value of the first coefficient used in an equation representing the
background due to thermal diffuse scatering and/or air scattering, in a
calculated diffractogram. This equation can account for background
contributions at both high and low q. The first coefficient accounts for
background contributions that increase with q. Must be given with a
_pd_background.air_or_thermal_diffuse_order value.
The background equation is of the form:
bkg = Sum( C1~j~ * (q~2*j~/j!) + C2~j~ * (j!/q~2*j~), j=0:N)
where C1 and C2 represent _pd_background.air_or_thermal_diffuse_coef_1 and
coef_2, respectively, j is the order of the equation as given in
_pd_background.air_or_thermal_diffuse_order, and q is the magnitude of the
diffraction vector, defined as
q = 4 * Pi * sin(theta) / lambda
where theta is the diffraction angle and lambda is the wavelength of the
incident radiation in angstroms.
save_pd_background.air_or_thermal_diffuse_coef_1

    _definition.id                '_pd_background.air_or_thermal_diffuse_coef_1'
    _definition.update            2023-02-02
    _description.text
;
    The value of the first coefficient used in an equation representing the
    background due to thermal diffuse scatering and/or air scattering, in a
    calculated diffractogram. This equation can account for background
    contributions at both high and low q. The first coefficient accounts for
    background contributions that increase with q. Must be given with a
    _pd_background.air_or_thermal_diffuse_order value.

    The background equation is of the form:

        bkg = Sum( C1~j~ * (q~2*j~/j!) + C2~j~ * (j!/q~2*j~), j=0:N)

    where C1 and C2 represent _pd_background.air_or_thermal_diffuse_coef_1 and
    coef_2, respectively, j is the order of the equation as given in
    _pd_background.air_or_thermal_diffuse_order, and q is the magnitude of the
    diffraction vector, defined as

        q = 4 * Pi * sin(theta) / lambda

    where theta is the diffraction angle and lambda is the wavelength of the
    incident radiation in angstroms.
;
    _name.category_id             pd_background
    _name.object_id               air_or_thermal_diffuse_coef_1
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_
_pd_background.air_or_thermal_diffuse_coef_1_su
CIF
Standard uncertainty of pd_background.air_or_thermal_diffuse_coef_1.
save_pd_background.air_or_thermal_diffuse_coef_1_su

    _definition.id
        '_pd_background.air_or_thermal_diffuse_coef_1_su'
    _definition.update            2023-02-02
    _description.text
;
    Standard uncertainty of pd_background.air_or_thermal_diffuse_coef_1.
;
    _name.category_id             pd_background
    _name.object_id               air_or_thermal_diffuse_coef_1_su
    _name.linked_item_id          '_pd_background.air_or_thermal_diffuse_coef_1'
    _units.code                   none

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_background.air_or_thermal_diffuse_coef_2
CIF
The value of the first coefficient used in an equation representing the
background due to thermal diffuse scatering and/or air scattering, in a
calculated diffractogram. This equation can account for background
contributions at both high and low q. The second coefficient accounts for
background contributions that decrease with q. Must be given with a
_pd_background.air_or_thermal_diffuse_order value.
The background equation is of the form:
bkg = Sum( C1~j~ * (q~2*j~/j!) + C2~j~ * (j!/q~2*j~), j=0:N)
where C1 and C2 represent _pd_background.air_or_thermal_diffuse_coef_1 and
coef_2, respectively, j is the order of the equation as given in
_pd_background.air_or_thermal_diffuse_order, and q is the magnitude of the
diffraction vector, defined as
q = 4 * Pi * sin(theta) / lambda
where theta is the diffraction angle and lambda is the wavelength of the
incident radiation in angstroms.
save_pd_background.air_or_thermal_diffuse_coef_2

    _definition.id                '_pd_background.air_or_thermal_diffuse_coef_2'
    _definition.update            2023-02-02
    _description.text
;
    The value of the first coefficient used in an equation representing the
    background due to thermal diffuse scatering and/or air scattering, in a
    calculated diffractogram. This equation can account for background
    contributions at both high and low q. The second coefficient accounts for
    background contributions that decrease with q. Must be given with a
    _pd_background.air_or_thermal_diffuse_order value.

    The background equation is of the form:

        bkg = Sum( C1~j~ * (q~2*j~/j!) + C2~j~ * (j!/q~2*j~), j=0:N)

    where C1 and C2 represent _pd_background.air_or_thermal_diffuse_coef_1 and
    coef_2, respectively, j is the order of the equation as given in
    _pd_background.air_or_thermal_diffuse_order, and q is the magnitude of the
    diffraction vector, defined as

        q = 4 * Pi * sin(theta) / lambda

    where theta is the diffraction angle and lambda is the wavelength of the
    incident radiation in angstroms.
;
    _name.category_id             pd_background
    _name.object_id               air_or_thermal_diffuse_coef_2
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_
_pd_background.air_or_thermal_diffuse_coef_2_su
CIF
Standard uncertainty of pd_background.air_or_thermal_diffuse_coef_2.
save_pd_background.air_or_thermal_diffuse_coef_2_su

    _definition.id
        '_pd_background.air_or_thermal_diffuse_coef_2_su'
    _definition.update            2023-02-02
    _description.text
;
    Standard uncertainty of pd_background.air_or_thermal_diffuse_coef_2.
;
    _name.category_id             pd_background
    _name.object_id               air_or_thermal_diffuse_coef_2_su
    _name.linked_item_id          '_pd_background.air_or_thermal_diffuse_coef_2'
    _units.code                   none

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_background.air_or_thermal_diffuse_coefs_1
CIF
List of the first coefficients used in an equation representing the
background due to thermal diffuse scatering and/or air scattering, in a
calculated diffractogram.
See _pd_background.air_or_thermal_diffuse_coef_1.
The position of the coefficient in the list is significant, denoting the
order to which it corresponds. The first is the zeroth order, the second
is the first, and so on.
save_pd_background.air_or_thermal_diffuse_coefs_1

    _definition.id
        '_pd_background.air_or_thermal_diffuse_coefs_1'
    _definition.update            2023-02-02
    _description.text
;
    List of the first coefficients used in an equation representing the
    background due to thermal diffuse scatering and/or air scattering, in a
    calculated diffractogram.

    See _pd_background.air_or_thermal_diffuse_coef_1.

    The position of the coefficient in the list is significant, denoting the
    order to which it corresponds. The first is the zeroth order, the second
    is the first, and so on.
;
    _name.category_id             pd_background
    _name.object_id               air_or_thermal_diffuse_coefs_1
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Matrix
    _type.dimension               '[]'
    _type.contents                Real
    _units.code                   none

save_
_pd_background.air_or_thermal_diffuse_coefs_1_su
CIF
Standard uncertainty of pd_background.air_or_thermal_diffuse_coefs_1.
save_pd_background.air_or_thermal_diffuse_coefs_1_su

    _definition.id
        '_pd_background.air_or_thermal_diffuse_coefs_1_su'
    _definition.update            2023-02-02
    _description.text
;
    Standard uncertainty of pd_background.air_or_thermal_diffuse_coefs_1.
;
    _name.category_id             pd_background
    _name.object_id               air_or_thermal_diffuse_coefs_1_su
    _name.linked_item_id
        '_pd_background.air_or_thermal_diffuse_coefs_1'
    _type.purpose                 SU
    _type.source                  Derived
    _type.container               Matrix
    _type.contents                Real
    _units.code                   none

save_
_pd_background.air_or_thermal_diffuse_coefs_2
CIF
List of the second coefficients used in an equation representing the
background due to thermal diffuse scatering and/or air scattering, in a
calculated diffractogram.
See _pd_background.air_or_thermal_diffuse_coef_2.
The position of the coefficient in the list is significant, denoting the
order to which it corresponds. The first is the zeroth order, the second
is the first, and so on.
save_pd_background.air_or_thermal_diffuse_coefs_2

    _definition.id
        '_pd_background.air_or_thermal_diffuse_coefs_2'
    _definition.update            2023-02-02
    _description.text
;
    List of the second coefficients used in an equation representing the
    background due to thermal diffuse scatering and/or air scattering, in a
    calculated diffractogram.

    See _pd_background.air_or_thermal_diffuse_coef_2.

    The position of the coefficient in the list is significant, denoting the
    order to which it corresponds. The first is the zeroth order, the second
    is the first, and so on.
;
    _name.category_id             pd_background
    _name.object_id               air_or_thermal_diffuse_coefs_2
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Matrix
    _type.dimension               '[]'
    _type.contents                Real
    _units.code                   none

save_
_pd_background.air_or_thermal_diffuse_coefs_2_su
CIF
Standard uncertainty of pd_background.air_or_thermal_diffuse_coefs_2.
save_pd_background.air_or_thermal_diffuse_coefs_2_su

    _definition.id
        '_pd_background.air_or_thermal_diffuse_coefs_2_su'
    _definition.update            2023-01-14
    _description.text
;
    Standard uncertainty of pd_background.air_or_thermal_diffuse_coefs_2.
;
    _name.category_id             pd_background
    _name.object_id               air_or_thermal_diffuse_coefs_2_su
    _name.linked_item_id
        '_pd_background.air_or_thermal_diffuse_coefs_2'
    _type.purpose                 SU
    _type.source                  Derived
    _type.container               Matrix
    _type.contents                Real
    _units.code                   none

save_
_pd_background.air_or_thermal_diffuse_order
CIF
The value of an order used in an equation representing the
background due to thermal diffuse scatering and/or air scattering, in a
calculated diffractogram. Must be given with a
_pd_background.air_or_thermal_diffuse_coef value.
The background equation is of the form:
bkg = Sum( C1~j~ * (q~2*j~/j!) + C2~j~ * (j!/q~2*j~), j=0:N)
where C1 and C2 represent _pd_background.air_or_thermal_diffuse_coef_1 and
coef_2, respectively, j is the order of the equation as given in
_pd_background.air_or_thermal_diffuse_order, and q is the magnitude of the
diffraction vector, defined as
q = 4 * Pi * sin(theta) / lambda
where theta is the diffraction angle and lambda is the wavelength of the
incident radiation in angstroms.
save_pd_background.air_or_thermal_diffuse_order

    _definition.id                '_pd_background.air_or_thermal_diffuse_order'
    _definition.update            2023-02-02
    _description.text
;
    The value of an order used in an equation representing the
    background due to thermal diffuse scatering and/or air scattering, in a
    calculated diffractogram. Must be given with a
    _pd_background.air_or_thermal_diffuse_coef value.

    The background equation is of the form:

        bkg = Sum( C1~j~ * (q~2*j~/j!) + C2~j~ * (j!/q~2*j~), j=0:N)

    where C1 and C2 represent _pd_background.air_or_thermal_diffuse_coef_1 and
    coef_2, respectively, j is the order of the equation as given in
    _pd_background.air_or_thermal_diffuse_order, and q is the magnitude of the
    diffraction vector, defined as

        q = 4 * Pi * sin(theta) / lambda

    where theta is the diffraction angle and lambda is the wavelength of the
    incident radiation in angstroms.
;
    _name.category_id             pd_background
    _name.object_id               air_or_thermal_diffuse_order
    _type.purpose                 Number
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Integer
    _enumeration.range            0:
    _units.code                   none

save_
_pd_background.Chebyshev_coef
CIF
The value of a coefficient used in a Chebyshev polynomial equation
representing the background in a calculated diffractogram. Must be given
with a _pd_background.Chebyshev_order value.
The Chebyshev polynomial is of the first kind, and can be represented by the
recurrence relation
T~0~(x) = 1
T~1~(x) = x
T~n+1~(x) = 2 * x * T~n~(x) - T~n-1~(x).
where n represents the order of the polynomial, and x is the X-coordinate in
which the diffractogram was calculated, normalised to the range -1:1.
The background equation using Chebyshev polynomials is of the form:
bkg = Sum( coeff * T~n~(x))
save_pd_background.Chebyshev_coef

    _definition.id                '_pd_background.Chebyshev_coef'
    _definition.update            2023-02-02
    _description.text
;
    The value of a coefficient used in a Chebyshev polynomial equation
    representing the background in a calculated diffractogram. Must be given
    with a _pd_background.Chebyshev_order value.

    The Chebyshev polynomial is of the first kind, and can be represented by the
    recurrence relation

        T~0~(x) = 1
        T~1~(x) = x
        T~n+1~(x) = 2 * x * T~n~(x) - T~n-1~(x).

    where n represents the order of the polynomial, and x is the X-coordinate in
    which the diffractogram was calculated, normalised to the range -1:1.

    The background equation using Chebyshev polynomials is of the form:

        bkg = Sum( coeff * T~n~(x))
;
    _name.category_id             pd_background
    _name.object_id               Chebyshev_coef
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_
_pd_background.Chebyshev_coef_su
CIF
Standard uncertainty of pd_background.Chebyshev_coef.
save_pd_background.Chebyshev_coef_su

    _definition.id                '_pd_background.Chebyshev_coef_su'
    _definition.update            2023-02-02
    _description.text
;
    Standard uncertainty of pd_background.Chebyshev_coef.
;
    _name.category_id             pd_background
    _name.object_id               Chebyshev_coef_su
    _name.linked_item_id          '_pd_background.Chebyshev_coef'
    _units.code                   none

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_background.Chebyshev_coefs
CIF
List of coefficients used in a Chebyshev equation representing the
background in a calculated diffractogram.
See _pd_background.Chebyshev_coef.
The position of the coefficient in the list is significant, denoting the
order to which it corresponds. The first is the zeroth order, the second
is the first, and so on.
save_pd_background.Chebyshev_coefs

    _definition.id                '_pd_background.Chebyshev_coefs'
    _definition.update            2023-02-02
    _description.text
;
    List of coefficients used in a Chebyshev equation representing the
    background in a calculated diffractogram.

    See _pd_background.Chebyshev_coef.

    The position of the coefficient in the list is significant, denoting the
    order to which it corresponds. The first is the zeroth order, the second
    is the first, and so on.
;
    _name.category_id             pd_background
    _name.object_id               Chebyshev_coefs
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Matrix
    _type.dimension               '[]'
    _type.contents                Real
    _units.code                   none

save_
_pd_background.Chebyshev_coefs_su
CIF
Standard uncertainty of pd_background.Chebyshev_coefs.
save_pd_background.Chebyshev_coefs_su

    _definition.id                '_pd_background.Chebyshev_coefs_su'
    _definition.update            2023-02-02
    _description.text
;
    Standard uncertainty of pd_background.Chebyshev_coefs.
;
    _name.category_id             pd_background
    _name.object_id               Chebyshev_coefs_su
    _name.linked_item_id          '_pd_background.Chebyshev_coefs'
    _type.purpose                 SU
    _type.source                  Derived
    _type.container               Matrix
    _type.contents                Real
    _units.code                   none

save_
_pd_background.Chebyshev_order
CIF
The value of an order used in a Chebyshev polynomial equation
representing the background in a calculated diffractogram. Must be given
with a _pd_background.Chebyshev_coef value.
The Chebyshev polynomial is of the first kind, and can be represented by the
recurrence relation
T~0~(x) = 1
T~1~(x) = x
T~n+1~(x) = 2 * x * T~n~(x) - T~n-1~(x).
where n represents the order of the polynomial, and x is the X-coordinate in
which the diffractogram was calculated, normalised to the range -1:1.
The background equation using Chebyshev polynomials is of the form:
bkg = Sum( coeff * T~n~(x))
save_pd_background.Chebyshev_order

    _definition.id                '_pd_background.Chebyshev_order'
    _definition.update            2023-02-02
    _description.text
;
    The value of an order used in a Chebyshev polynomial equation
    representing the background in a calculated diffractogram. Must be given
    with a _pd_background.Chebyshev_coef value.

    The Chebyshev polynomial is of the first kind, and can be represented by the
    recurrence relation

        T~0~(x) = 1
        T~1~(x) = x
        T~n+1~(x) = 2 * x * T~n~(x) - T~n-1~(x).

    where n represents the order of the polynomial, and x is the X-coordinate in
    which the diffractogram was calculated, normalised to the range -1:1.

    The background equation using Chebyshev polynomials is of the form:

        bkg = Sum( coeff * T~n~(x))
;
    _name.category_id             pd_background
    _name.object_id               Chebyshev_order
    _type.purpose                 Number
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Integer
    _enumeration.range            0:
    _units.code                   none

save_
_pd_background.cosine_Fourier_series_coef
CIF
The value of a coefficient used in a cosine Fourier series equation
representing the background in a calculated diffractogram. Must be given
with a _pd_background.cosine_Fourier_series_order value.
The background equation using a cosine Fourier series is of the form:
bkg = C~0~ + Sum( C~j~ * cos(x * j), j=1:N)
where x is the 2 value for that particular step, or some other
X-coordinate normalised to the range 0:180 degrees, j is the order
of the coefficient, and N represent the upper limit on the number of
coefficients used.
save_pd_background.cosine_Fourier_series_coef

    _definition.id                '_pd_background.cosine_Fourier_series_coef'
    _definition.update            2023-02-02
    _description.text
;
    The value of a coefficient used in a cosine Fourier series equation
    representing the background in a calculated diffractogram. Must be given
    with a _pd_background.cosine_Fourier_series_order value.

    The background equation using a cosine Fourier series is of the form:

        bkg = C~0~ + Sum( C~j~ * cos(x * j), j=1:N)

    where x is the 2\q value for that particular step, or some other
    X-coordinate normalised to the range 0:180 degrees, j is the order
    of the coefficient, and N represent the upper limit on the number of
    coefficients used.
;
    _name.category_id             pd_background
    _name.object_id               cosine_Fourier_series_coef
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_
_pd_background.cosine_Fourier_series_coef_su
CIF
Standard uncertainty of pd_background.cosine_Fourier_series.
save_pd_background.cosine_Fourier_series_coef_su

    _definition.id                '_pd_background.cosine_Fourier_series_coef_su'
    _definition.update            2023-02-02
    _description.text
;
    Standard uncertainty of pd_background.cosine_Fourier_series.
;
    _name.category_id             pd_background
    _name.object_id               cosine_Fourier_series_coef_su
    _name.linked_item_id          '_pd_background.cosine_Fourier_series_coef'
    _units.code                   none

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_background.cosine_Fourier_series_coefs
CIF
The value of a coefficient used in a cosine Fourier series equation
representing the background in a calculated diffractogram.
See _pd_background.cosine_Fourier_series_coef.
The position of the coefficient in the list is significant, denoting the
order to which it corresponds. The first is the zeroth order, the second
is the first, and so on.
save_pd_background.cosine_Fourier_series_coefs

    _definition.id                '_pd_background.cosine_Fourier_series_coefs'
    _definition.update            2023-02-02
    _description.text
;
    The value of a coefficient used in a cosine Fourier series equation
    representing the background in a calculated diffractogram.

    See _pd_background.cosine_Fourier_series_coef.

    The position of the coefficient in the list is significant, denoting the
    order to which it corresponds. The first is the zeroth order, the second
    is the first, and so on.
;
    _name.category_id             pd_background
    _name.object_id               cosine_Fourier_series_coefs
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Matrix
    _type.dimension               '[]'
    _type.contents                Real
    _units.code                   none

save_
_pd_background.cosine_Fourier_series_coefs_su
CIF
Standard uncertainty of pd_background.cosine_Fourier_series_coefs.
save_pd_background.cosine_Fourier_series_coefs_su

    _definition.id
        '_pd_background.cosine_Fourier_series_coefs_su'
    _definition.update            2023-02-02
    _description.text
;
    Standard uncertainty of pd_background.cosine_Fourier_series_coefs.
;
    _name.category_id             pd_background
    _name.object_id               cosine_Fourier_series_coefs_su
    _name.linked_item_id          '_pd_background.cosine_Fourier_series_coefs'
    _type.purpose                 SU
    _type.source                  Derived
    _type.container               Matrix
    _type.contents                Real
    _units.code                   none

save_
_pd_background.cosine_Fourier_series_order
CIF
The value of an order used in a cosine Fourier series equation
representing the background in a calculated diffractogram. Must be given
with a _pd_background.cosine_Fourier_series_coeff value.
The background equation using a cosine Fourier series is of the form:
bkg = C~0~ + Sum( C~j~ * cos(x * j), j=1:N)
where x is the 2 value for that particular step, or some other
X-coordinate normalised to the range 0:180 degrees, j is the order
of the coefficient, and N represent the upper limit on the number of
coefficients used.
save_pd_background.cosine_Fourier_series_order

    _definition.id                '_pd_background.cosine_Fourier_series_order'
    _definition.update            2023-01-14
    _description.text
;
    The value of an order used in a cosine Fourier series equation
    representing the background in a calculated diffractogram. Must be given
    with a _pd_background.cosine_Fourier_series_coeff value.

    The background equation using a cosine Fourier series is of the form:

        bkg = C~0~ + Sum( C~j~ * cos(x * j), j=1:N)

    where x is the 2\q value for that particular step, or some other
    X-coordinate normalised to the range 0:180 degrees, j is the order
    of the coefficient, and N represent the upper limit on the number of
    coefficients used.
;
    _name.category_id             pd_background
    _name.object_id               cosine_Fourier_series_order
    _type.purpose                 Number
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Integer
    _enumeration.range            0:
    _units.code                   none

save_
_pd_background.Debye_diffuse_amp
CIF
The value of the amplitude in a Debye diffuse scattering equation
representing the background in a calculated diffractogram.
The background equation is of the form
bkg = amplitude * sinc(distance * q) * exp(-displacement * q^2^)
where sinc(X) is defined as
sinc(X) = sin(X) / X
and where q is the magnitude of the diffraction vector, defined as
q = 4 * Pi * sin(theta) / lambda
where theta is the diffraction angle and lambda is the wavelength of the
incident radiation in angstroms.
save_pd_background.Debye_diffuse_amp

    _definition.id                '_pd_background.Debye_diffuse_amp'
    _definition.update            2023-02-02
    _description.text
;
    The value of the amplitude in a Debye diffuse scattering equation
    representing the background in a calculated diffractogram.

    The background equation is of the form

        bkg = amplitude * sinc(distance * q) * exp(-displacement * q^2^)

    where sinc(X) is defined as

        sinc(X) = sin(X) / X

    and where q is the magnitude of the diffraction vector, defined as

        q = 4 * Pi * sin(theta) / lambda

    where theta is the diffraction angle and lambda is the wavelength of the
    incident radiation in angstroms.
;
    _name.category_id             pd_background
    _name.object_id               Debye_diffuse_amp
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_
_pd_background.Debye_diffuse_amp_su
CIF
Standard uncertainty of _pd_background.Debye_diffuse_amp.
save_pd_background.Debye_diffuse_amp_su

    _definition.id                '_pd_background.Debye_diffuse_amp_su'
    _definition.update            2023-02-02
    _description.text
;
    Standard uncertainty of _pd_background.Debye_diffuse_amp.
;
    _name.category_id             pd_background
    _name.object_id               Debye_diffuse_amp_su
    _name.linked_item_id          '_pd_background.Debye_diffuse_amp'
    _units.code                   none

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_background.Debye_diffuse_displace
CIF
The value of the displacement in a Debye diffuse scattering equation
representing the background in a calculated diffractogram.
The background equation is of the form
bkg = amplitude * sinc(distance * q) * exp(-displacement * q^2^)
where sinc(X) is defined as
sinc(X) = sin(X) / X
and where q is the magnitude of the diffraction vector, defined as
q = 4 * Pi * sin(theta) / lambda
where theta is the diffraction angle and lambda is the wavelength of the
incident radiation in angstroms.
save_pd_background.Debye_diffuse_displace

    _definition.id                '_pd_background.Debye_diffuse_displace'
    _definition.update            2023-02-02
    _description.text
;
    The value of the displacement in a Debye diffuse scattering equation
    representing the background in a calculated diffractogram.

    The background equation is of the form

        bkg = amplitude * sinc(distance * q) * exp(-displacement * q^2^)

    where sinc(X) is defined as

        sinc(X) = sin(X) / X

    and where q is the magnitude of the diffraction vector, defined as

        q = 4 * Pi * sin(theta) / lambda

    where theta is the diffraction angle and lambda is the wavelength of the
    incident radiation in angstroms.
;
    _name.category_id             pd_background
    _name.object_id               Debye_diffuse_displace
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   angstrom_squared

save_
_pd_background.Debye_diffuse_displace_su
CIF
Standard uncertainty of _pd_background.Debye_diffuse_displace.
save_pd_background.Debye_diffuse_displace_su

    _definition.id                '_pd_background.Debye_diffuse_displace_su'
    _definition.update            2023-01-09
    _description.text
;
    Standard uncertainty of _pd_background.Debye_diffuse_displace.
;
    _name.category_id             pd_background
    _name.object_id               Debye_diffuse_displace_su
    _name.linked_item_id          '_pd_background.Debye_diffuse_displace'
    _units.code                   angstrom_squared

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_background.Debye_diffuse_dist
CIF
The value of the distance in a Debye diffuse scattering equation
representing the background in a calculated diffractogram.
The background equation is of the form
bkg = amplitude * sinc(distance * q) * exp(-displacement * q^2^)
where sinc(X) is defined as
sinc(X) = sin(X) / X
and where q is the magnitude of the diffraction vector, defined as
q = 4 * Pi * sin(theta) / lambda
where theta is the diffraction angle and lambda is the wavelength of the
incident radiation in angstroms.
save_pd_background.Debye_diffuse_dist

    _definition.id                '_pd_background.Debye_diffuse_dist'
    _definition.update            2023-02-02
    _description.text
;
    The value of the distance in a Debye diffuse scattering equation
    representing the background in a calculated diffractogram.

    The background equation is of the form

        bkg = amplitude * sinc(distance * q) * exp(-displacement * q^2^)

    where sinc(X) is defined as

        sinc(X) = sin(X) / X

    and where q is the magnitude of the diffraction vector, defined as

        q = 4 * Pi * sin(theta) / lambda

    where theta is the diffraction angle and lambda is the wavelength of the
    incident radiation in angstroms.
;
    _name.category_id             pd_background
    _name.object_id               Debye_diffuse_dist
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   angstroms

save_
_pd_background.Debye_diffuse_dist_su
CIF
Standard uncertainty of _pd_background.Debye_diffuse_dist.
save_pd_background.Debye_diffuse_dist_su

    _definition.id                '_pd_background.Debye_diffuse_dist_su'
    _definition.update            2023-02-02
    _description.text
;
    Standard uncertainty of _pd_background.Debye_diffuse_dist.
;
    _name.category_id             pd_background
    _name.object_id               Debye_diffuse_dist_su
    _name.linked_item_id          '_pd_background.Debye_diffuse_dist'
    _units.code                   angstroms

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_background.diffractogram_id
CIF
A diffractogram id to which the background equation relates.
save_pd_background.diffractogram_id

    _definition.id                '_pd_background.diffractogram_id'
    _definition.update            2023-01-08
    _description.text
;
    A diffractogram id to which the background equation relates.
;
    _name.category_id             pd_background
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_
_pd_background.id
CIF
An arbitrary code identifying part of a background equation.
save_pd_background.id

    _definition.id                '_pd_background.id'
    _definition.update            2023-01-08
    _description.text
;
    An arbitrary code identifying part of a background equation.
;
    _name.category_id             pd_background
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_
_pd_background.line_segment_intensities
CIF
List of intensities used to create many straight-line segments representing
the background in a calculated diffractogram.
See _pd_background.line_segment_intensity.
Must be in the same order as the X-coordinate values in
_pd_background.line_segment_Xs.
save_pd_background.line_segment_intensities

    _definition.id                '_pd_background.line_segment_intensities'
    _definition.update            2023-02-02
    _description.text
;
    List of intensities used to create many straight-line segments representing
    the background in a calculated diffractogram.

    See _pd_background.line_segment_intensity.

    Must be in the same order as the X-coordinate values in
    _pd_background.line_segment_Xs.
;
    _name.category_id             pd_background
    _name.object_id               line_segment_intensities
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Matrix
    _type.dimension               '[]'
    _type.contents                Real
    _units.code                   none

save_
_pd_background.line_segment_intensities_su
CIF
Standard uncertainty of _pd_background.line_segment_intensities.
save_pd_background.line_segment_intensities_su

    _definition.id                '_pd_background.line_segment_intensities_su'
    _definition.update            2023-02-02
    _description.text
;
    Standard uncertainty of _pd_background.line_segment_intensities.
;
    _name.category_id             pd_background
    _name.object_id               line_segment_intensities_su
    _name.linked_item_id          '_pd_background.line_segment_intensities'
    _type.purpose                 SU
    _type.source                  Derived
    _type.container               Matrix
    _type.contents                Real
    _units.code                   none

save_
_pd_background.line_segment_intensity
CIF
The Y coordinate in an X,Y coordinate pair representing an X coordinate as
defined in _pd_background.X_coordinate and intensity on the same scale as
the calculated diffractogram intensities. Must be given with a value
of _pd_background.line_segment_X to create a valid X,Y coordinate pair.
It is intended that at least two X,Y coordinate pairs are given, and that
the line segments between them form the background function.
The value of the background function at a point x, is of the form:
       (intensity_2 - intensity_1)
bkg =  --------------------------- * (x - X_1) + intensity_1
               (X_2 - X_1)
where the X-coordinate is the coordinate in which the diffractogram was
calculated, and the function is defined only over the range X_1:X_2,
where X_1 and X_2 are taken as the closest values of
_pd_background.line_segment_X to the given x value, and intensity_1 and
intensity_2 are their associated intensity values.
save_pd_background.line_segment_intensity

    _definition.id                '_pd_background.line_segment_intensity'
    _definition.update            2023-02-02
    _description.text
;
    The Y coordinate in an X,Y coordinate pair representing an X coordinate as
    defined in _pd_background.X_coordinate and intensity on the same scale as
    the calculated diffractogram intensities. Must be given with a value
    of _pd_background.line_segment_X to create a valid X,Y coordinate pair.

    It is intended that at least two X,Y coordinate pairs are given, and that
    the line segments between them form the background function.

    The value of the background function at a point x, is of the form:

               (intensity_2 - intensity_1)
        bkg =  --------------------------- * (x - X_1) + intensity_1
                       (X_2 - X_1)

    where the X-coordinate is the coordinate in which the diffractogram was
    calculated, and the function is defined only over the range X_1:X_2,
    where X_1 and X_2 are taken as the closest values of
    _pd_background.line_segment_X to the given x value, and intensity_1 and
    intensity_2 are their associated intensity values.
;
    _name.category_id             pd_background
    _name.object_id               line_segment_intensity
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_
_pd_background.line_segment_intensity_su
CIF
Standard uncertainty of _pd_background.line_segment_intensity.
save_pd_background.line_segment_intensity_su

    _definition.id                '_pd_background.line_segment_intensity_su'
    _definition.update            2023-02-02
    _description.text
;
    Standard uncertainty of _pd_background.line_segment_intensity.
;
    _name.category_id             pd_background
    _name.object_id               line_segment_intensity_su
    _name.linked_item_id          '_pd_background.line_segment_intensity'
    _units.code                   none

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_background.line_segment_X
CIF
The X-coordinate in an X,Y coordinate pair representing an X coordinate as
defined in _pd_background.X_coordinate and intensity on the same scale as
the calculated diffractogram intensities. Must be given with a value
of _pd_background.line_segment_intensity to create a valid X,Y coordinate
pair.
It is intended that at least two X,Y coordinate pairs are given, and that
the line segments between them form the background function.
The value of the background function at a point x, is of the form:
       (intensity_2 - intensity_1)
bkg =  --------------------------- * (x - X_1) + intensity_1
               (X_2 - X_1)
where the X-coordinate is the coordinate in which the diffractogram was
calculated, and the function is defined only over the range X_1:X_2,
where X_1 and X_2 are taken as the closest values of
_pd_background.line_segment_X to the given x value, and intensity_1 and
intensity_2 are their associated intensity values.
save_pd_background.line_segment_X

    _definition.id                '_pd_background.line_segment_X'
    _definition.update            2023-02-02
    _description.text
;
    The X-coordinate in an X,Y coordinate pair representing an X coordinate as
    defined in _pd_background.X_coordinate and intensity on the same scale as
    the calculated diffractogram intensities. Must be given with a value
    of _pd_background.line_segment_intensity to create a valid X,Y coordinate
    pair.

    It is intended that at least two X,Y coordinate pairs are given, and that
    the line segments between them form the background function.

    The value of the background function at a point x, is of the form:

               (intensity_2 - intensity_1)
        bkg =  --------------------------- * (x - X_1) + intensity_1
                       (X_2 - X_1)

    where the X-coordinate is the coordinate in which the diffractogram was
    calculated, and the function is defined only over the range X_1:X_2,
    where X_1 and X_2 are taken as the closest values of
    _pd_background.line_segment_X to the given x value, and intensity_1 and
    intensity_2 are their associated intensity values.
;
    _name.category_id             pd_background
    _name.object_id               line_segment_X
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_
_pd_background.line_segment_Xs
CIF
List of X-coordinates used to create many straight-line segments
representing the background in a calculated diffractogram.
See _pd_background.line_segment_X.
Must be in the same order as the intensity values in
_pd_background.line_segment_intensities.
save_pd_background.line_segment_Xs

    _definition.id                '_pd_background.line_segment_Xs'
    _definition.update            2023-02-02
    _description.text
;
    List of X-coordinates used to create many straight-line segments
    representing the background in a calculated diffractogram.

    See _pd_background.line_segment_X.

    Must be in the same order as the intensity values in
    _pd_background.line_segment_intensities.
;
    _name.category_id             pd_background
    _name.object_id               line_segment_Xs
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Matrix
    _type.dimension               '[]'
    _type.contents                Real
    _units.code                   none

save_
_pd_background.peak_id
CIF
An arbitrary code is assigned to a peak in the background.
Used to link with _pd_peak.id. Each peak will have a unique code. In cases
where two peaks are severely overlapped, it may be desirable to list them as
a single peak.
A peak ID must be included for every amorphous peak.
save_pd_background.peak_id

    _definition.id                '_pd_background.peak_id'
    _definition.update            2023-01-08
    _description.text
;
    An arbitrary code is assigned to a peak in the background.

    Used to link with _pd_peak.id. Each peak will have a unique code. In cases
    where two peaks are severely overlapped, it may be desirable to list them as
    a single peak.

    A peak ID must be included for every amorphous peak.
;
    _name.category_id             pd_background
    _name.object_id               peak_id
    _name.linked_item_id          '_pd_peak.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_
_pd_background.polynomial_coef
CIF
The value of a coefficient used in a polynomial equation representing the
background in a calculated diffractogram. Must be given with a
_pd_background.polynomial_power value.
The background equation is of the form:
bkg = Sum( coeff * X_coord ^ power)
where the X-coordinate is coordinate in which the diffractogram was
calculated.
save_pd_background.polynomial_coef

    _definition.id                '_pd_background.polynomial_coef'
    _definition.update            2023-02-02
    _description.text
;
    The value of a coefficient used in a polynomial equation representing the
    background in a calculated diffractogram. Must be given with a
    _pd_background.polynomial_power value.

    The background equation is of the form:

        bkg = Sum( coeff * X_coord ^ power)

    where the X-coordinate is coordinate in which the diffractogram was
    calculated.
;
    _name.category_id             pd_background
    _name.object_id               polynomial_coef
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   arbitrary

save_
_pd_background.polynomial_coef_su
CIF
Standard uncertainty of _pd_background.polynomial_coef.
save_pd_background.polynomial_coef_su

    _definition.id                '_pd_background.polynomial_coef_su'
    _definition.update            2023-02-02
    _description.text
;
    Standard uncertainty of _pd_background.polynomial_coef.
;
    _name.category_id             pd_background
    _name.object_id               polynomial_coef_su
    _name.linked_item_id          '_pd_background.polynomial_coef'
    _units.code                   arbitrary

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_background.polynomial_coefs
CIF
List of coefficients used in a polynomial equation representing the
background in a calculated diffractogram.
See _pd_background.polynomial_coef.
Must be in the same order as the powers in
_pd_background.polynomial_powers. Values at the same index in each list
are corresponding coefficient-power pairs.
save_pd_background.polynomial_coefs

    _definition.id                '_pd_background.polynomial_coefs'
    _definition.update            2023-02-02
    _description.text
;
    List of coefficients used in a polynomial equation representing the
    background in a calculated diffractogram.

    See _pd_background.polynomial_coef.

    Must be in the same order as the powers in
    _pd_background.polynomial_powers. Values at the same index in each list
    are corresponding coefficient-power pairs.
;
    _name.category_id             pd_background
    _name.object_id               polynomial_coefs
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Matrix
    _type.dimension               '[]'
    _type.contents                Real
    _units.code                   arbitrary

save_
_pd_background.polynomial_coefs_su
CIF
Standard uncertainty of _pd_background.polynomial_coefs.
save_pd_background.polynomial_coefs_su

    _definition.id                '_pd_background.polynomial_coefs_su'
    _definition.update            2023-02-02
    _description.text
;
    Standard uncertainty of _pd_background.polynomial_coefs.
;
    _name.category_id             pd_background
    _name.object_id               polynomial_coefs_su
    _name.linked_item_id          '_pd_background.polynomial_coefs'
    _type.purpose                 SU
    _type.source                  Derived
    _type.container               Matrix
    _type.contents                Real
    _units.code                   arbitrary

save_
_pd_background.polynomial_power
CIF
The value of a power used in a polynomial equation representing the
background in a calculated diffractogram. Must be given with a
_pd_background.polynomial_coeff value.
The background equation is of the form:
bkg = Sum( coeff * X_coord ^ power)
where the X-coordinate is coordinate in which the diffractogram was
calculated.
save_pd_background.polynomial_power

    _definition.id                '_pd_background.polynomial_power'
    _definition.update            2023-01-08
    _description.text
;
    The value of a power used in a polynomial equation representing the
    background in a calculated diffractogram. Must be given with a
    _pd_background.polynomial_coeff value.

    The background equation is of the form:

        bkg = Sum( coeff * X_coord ^ power)

    where the X-coordinate is coordinate in which the diffractogram was
    calculated.
;
    _name.category_id             pd_background
    _name.object_id               polynomial_power
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_
_pd_background.polynomial_power_su
CIF
Standard uncertainty of _pd_background.polynomial_power.
save_pd_background.polynomial_power_su

    _definition.id                '_pd_background.polynomial_power_su'
    _definition.update            2023-01-08
    _description.text
;
    Standard uncertainty of _pd_background.polynomial_power.
;
    _name.category_id             pd_background
    _name.object_id               polynomial_power_su
    _name.linked_item_id          '_pd_background.polynomial_power'
    _units.code                   none

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_background.polynomial_powers
CIF
List of powers used in a polynomial equation representing the background
in a calculated diffractogram.
See _pd_background.polynomial_power.
Must be in the same order as the powers in
_pd_background.polynomial_coeff_list. Values at the same index in each list
are corresponding coefficient-power pairs.
save_pd_background.polynomial_powers

    _definition.id                '_pd_background.polynomial_powers'
    _definition.update            2023-02-02
    _description.text
;
    List of powers used in a polynomial equation representing the background
    in a calculated diffractogram.

    See _pd_background.polynomial_power.

    Must be in the same order as the powers in
    _pd_background.polynomial_coeff_list. Values at the same index in each list
    are corresponding coefficient-power pairs.
;
    _name.category_id             pd_background
    _name.object_id               polynomial_powers
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Matrix
    _type.dimension               '[]'
    _type.contents                Real
    _units.code                   none

save_
_pd_background.polynomial_powers_su
CIF
Standard uncertainty of _pd_background.polynomial_powers.
save_pd_background.polynomial_powers_su

    _definition.id                '_pd_background.polynomial_powers_su'
    _definition.update            2023-02-02
    _description.text
;
    Standard uncertainty of _pd_background.polynomial_powers.
;
    _name.category_id             pd_background
    _name.object_id               polynomial_powers_su
    _name.linked_item_id          '_pd_background.polynomial_powers'
    _type.purpose                 SU
    _type.source                  Derived
    _type.container               Matrix
    _type.contents                Real
    _units.code                   none

save_
_pd_background.special_details
CIF
Description of background details that cannot otherwise be recorded using
other PD_BACKGROUND data items.
save_pd_background.special_details

    _definition.id                '_pd_background.special_details'
    _definition.update            2023-01-18
    _description.text
;
    Description of background details that cannot otherwise be recorded using
    other PD_BACKGROUND data items.
;
    _name.category_id             pd_background
    _name.object_id               special_details
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_
_pd_background.X_coordinate
CIF
The type of X-coordinate against which the PD_BACKGROUND values were
calculated where the explicit X-coordinate type of the background data item
is not given.
If the background data item explicitly states with which X-coordinate it is
calculated, then that takes precedence over any value here.
save_pd_background.X_coordinate

    _definition.id                '_pd_background.X_coordinate'
    _definition.update            2023-01-18
    _description.text
;
    The type of X-coordinate against which the PD_BACKGROUND values were
    calculated where the explicit X-coordinate type of the background data item
    is not given.

    If the background data item explicitly states with which X-coordinate it is
    calculated, then that takes precedence over any value here.
;
    _name.category_id             pd_background
    _name.object_id               X_coordinate
    _type.purpose                 State
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

    loop_
      _enumeration_set.state
      _enumeration_set.detail
         2theta
;
         Measured 2\q diffraction angle.
;
         2theta_corrected
;
         Corrected 2\q diffraction angle.
;
         channel
;
         Channel number in a position-sensitive, energy-dispersive or other
         multiple-detector instrument.
;
         position
;
         A measured linear distance corresponding to the location where an
         intensity measurement was made.
;
         time-of-flight
;
         Measured time for time-of-flight neutron measurements.
;
         d_spacing
;
         Calculated d-spacing corresponding to a data point.
;
         energy
;
         Incident energy of the source.
;
         recip_len_q
;
         Length in reciprocal space (|Q|= 2\p/d) corresponding to a data point.
;
         wavelength
;
         Incident wavelength of the source.
;
         other
;
         The X-coordinate should be described in _pd_background.special_details.
;
save_
PD_BLOCK
CIF
_pd_block.id is used to assign a unique ID code to a data block.
This code is then used for references between different blocks
(see _pd_block_diffractogram.id, _pd_qpa_external_std.block_id
and _pd_phase.block_id).
Note that a data block may contain only a single diffraction
data set or information about a single crystalline phase.
However, a single diffraction measurement may yield structural
information on more than one phase, or a single structure
determination may use more than one data set. Alternatively,
results from a single data set, such as calibration parameters
from measurements of a standard, may be used for many subsequent
analyses. Through use of the ID code, a reference made between
data sets may be preserved when the file is exported from the
laboratory from which the CIF originated.
The ID code assigned to each data block should be unique with
respect to an ID code assigned for any other data block in the
world. The naming scheme chosen for the block-ID format is
designed to ensure uniqueness.
It is the responsibility of a data archive site or local
laboratory to create a catalogue of block IDs if that site
wishes to resolve these references.
save_PD_BLOCK

    _definition.id                PD_BLOCK
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2022-10-21
    _description.text
;
    _pd_block.id is used to assign a unique ID code to a data block.
    This code is then used for references between different blocks
    (see _pd_block_diffractogram.id, _pd_qpa_external_std.block_id
    and _pd_phase.block_id).

    Note that a data block may contain only a single diffraction
    data set or information about a single crystalline phase.
    However, a single diffraction measurement may yield structural
    information on more than one phase, or a single structure
    determination may use more than one data set. Alternatively,
    results from a single data set, such as calibration parameters
    from measurements of a standard, may be used for many subsequent
    analyses. Through use of the ID code, a reference made between
    data sets may be preserved when the file is exported from the
    laboratory from which the CIF originated.

    The ID code assigned to each data block should be unique with
    respect to an ID code assigned for any other data block in the
    world. The naming scheme chosen for the block-ID format is
    designed to ensure uniqueness.

    It is the responsibility of a data archive site or local
    laboratory to create a catalogue of block IDs if that site
    wishes to resolve these references.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_BLOCK
    _category_key.name            '_pd_block.id'

save_
_pd_block.id
CIF
Used to assign a unique character string to a block.
Note that this code is not intended to be parsed; the
concatenation of several strings is used in order to
generate a string that can reasonably be expected to
be unique.
This code is assigned by the originator of the data set and
is used for references between different CIF blocks.
The ID will normally be created when the block is first
created. It is possible to loop more than one ID for a
block: if changes or additions are made to the
block later, a new ID may be assigned, but the original name
should be retained.
The suggested format for the ID code is:
 <date-time>|<block_name>|<creator_name>|<instr_name>
<date-time>    is the date and time the CIF was created
               or modified.
<block_name>   is an arbitrary name assigned by the
               originator of the data set. It will
               usually match the name of the phase
               and possibly the name of the current CIF
               data block (i.e. the string xxxx in a
               data_xxxx identifier). It may be a sample name.
<creator_name> is the name of the person who measured the
               diffractogram, or prepared or modified the CIF.
<instr_name>  is a unique name (as far as possible) for
               the data-collection instrument, preferably
               containing the instrument serial number for
               commercial instruments. It is also possible to
               use the Internet name or address for the
               instrument computer as a unique name.
As blocks are created in a CIF, the original sample identifier
(i.e. <block_name>) should be retained, but the <creator_name>
may be changed and the <date-time> will always change.
The <date-time> will usually match either the
_pd_meas.datetime_initiated or the _pd_proc.info_datetime
entry.
Within each section of the code, the following characters
may be used:
             A-Z a-z 0-9 # & * . : , - _ + / ( ) \ [ ]
The sections are separated with vertical rules '|' which are
not allowed within the sections. Blank spaces may also
not be used. Capitalization may be used within the ID code
but should not be considered significant - searches for
data-set ID names should be case-insensitive.
Date-time entries follow the standard RFC 3339 ABNF format
'yyyy-mm-ddThh:mm:ss{Z|[+-]zz:zz}'.
An archive site that wishes to make CIFs available via
the web may substitute the URL for the file containing the
appropriate block for the final two sections of the ID
(<creator_name> and <instr_name>). Note that this should
not be done unless the archive site is prepared to keep the
file available online indefinitely.
Also known as: _pd_block_id
Examples:
1991-15-09T16:54:00Z|Si-std|B.Toby|D500#1234-987
1991-15-09T16:54:00Z|SEPD7234|B.Toby|SEPD.IPNS.ANL.GOV
save_pd_block.id

    _definition.id                '_pd_block.id'
    _alias.definition_id          '_pd_block_id'
    _definition.update            2023-01-06
    _description.text
;
    Used to assign a unique character string to a block.
    Note that this code is not intended to be parsed; the
    concatenation of several strings is used in order to
    generate a string that can reasonably be expected to
    be unique.

    This code is assigned by the originator of the data set and
    is used for references between different CIF blocks.
    The ID will normally be created when the block is first
    created. It is possible to loop more than one ID for a
    block: if changes or additions are made to the
    block later, a new ID may be assigned, but the original name
    should be retained.

    The suggested format for the ID code is:
      <date-time>|<block_name>|<creator_name>|<instr_name>

     <date-time>    is the date and time the CIF was created
                    or modified.

     <block_name>   is an arbitrary name assigned by the
                    originator of the data set. It will
                    usually match the name of the phase
                    and possibly the name of the current CIF
                    data block (i.e. the string xxxx in a
                    data_xxxx identifier). It may be a sample name.

     <creator_name> is the name of the person who measured the
                    diffractogram, or prepared or modified the CIF.

     <instr_name>  is a unique name (as far as possible) for
                    the data-collection instrument, preferably
                    containing the instrument serial number for
                    commercial instruments. It is also possible to
                    use the Internet name or address for the
                    instrument computer as a unique name.

    As blocks are created in a CIF, the original sample identifier
    (i.e. <block_name>) should be retained, but the <creator_name>
    may be changed and the <date-time> will always change.
    The <date-time> will usually match either the
    _pd_meas.datetime_initiated or the _pd_proc.info_datetime
    entry.

    Within each section of the code, the following characters
    may be used:
                  A-Z a-z 0-9 # & * . : , - _ + / ( ) \ [ ]

    The sections are separated with vertical rules '|' which are
    not allowed within the sections. Blank spaces may also
    not be used. Capitalization may be used within the ID code
    but should not be considered significant - searches for
    data-set ID names should be case-insensitive.

    Date-time entries follow the standard RFC 3339 ABNF format
    'yyyy-mm-ddThh:mm:ss{Z|[+-]zz:zz}'.

    An archive site that wishes to make CIFs available via
    the web may substitute the URL for the file containing the
    appropriate block for the final two sections of the ID
    (<creator_name> and <instr_name>). Note that this should
    not be done unless the archive site is prepared to keep the
    file available online indefinitely.
;
    _name.category_id             pd_block
    _name.object_id               id
    _type.purpose                 Encode
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

    loop_
      _description_example.case
         1991-15-09T16:54:00Z|Si-std|B.Toby|D500#1234-987
         1991-15-09T16:54:00Z|SEPD7234|B.Toby|SEPD.IPNS.ANL.GOV

save_
PD_BLOCK_DIFFRACTOGRAM
CIF
A number of diffractograms may contribute to the
determination of the structure of a single phase.
The _pd_block.ids of those diffractograms should
be listed here.
save_PD_BLOCK_DIFFRACTOGRAM

    _definition.id                PD_BLOCK_DIFFRACTOGRAM
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2022-12-03
    _description.text
;
    A number of diffractograms may contribute to the
    determination of the structure of a single phase.
    The _pd_block.ids of those diffractograms should
    be listed here.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_BLOCK_DIFFRACTOGRAM
    _category_key.name            '_pd_block_diffractogram.id'

save_
_pd_block_diffractogram.diffractogram_id
CIF
A diffractogram id code (see _pd_diffractogram.id) that
identifies the diffraction data contained in the data block
pointed to by _pd_block_diffractogram.id.
save_pd_block_diffractogram.diffractogram_id

    _definition.id                '_pd_block_diffractogram.diffractogram_id'
    _definition.update            2022-12-03
    _description.text
;
    A diffractogram id code (see _pd_diffractogram.id) that
    identifies the diffraction data contained in the data block
    pointed to by _pd_block_diffractogram.id.
;
    _name.category_id             pd_block_diffractogram
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_
_pd_block_diffractogram.id
CIF
A block ID code (see _pd_block.id) that identifies
diffraction data contained in a data block other
than the current block. This will occur most frequently
when more than one set of diffraction data
is used for a structure determination. The data
block containing the diffraction data will contain
a _pd_block.id code matching the code in
_pd_block_diffractogram.id.
Also known as: _pd_block_diffractogram_id
save_pd_block_diffractogram.id

    _definition.id                '_pd_block_diffractogram.id'
    _alias.definition_id          '_pd_block_diffractogram_id'
    _definition.update            2022-10-11
    _description.text
;
    A block ID code (see _pd_block.id) that identifies
    diffraction data contained in a data block other
    than the current block. This will occur most frequently
    when more than one set of diffraction data
    is used for a structure determination. The data
    block containing the diffraction data will contain
    a _pd_block.id code matching the code in
    _pd_block_diffractogram.id.
;
    _name.category_id             pd_block_diffractogram
    _name.object_id               id
    _name.linked_item_id          '_pd_block.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_
PD_CALC_COMPONENT
CIF
This section is used for storing the phase-specific
components of a computed diffractogram, such as
intensities calculated from a Rietveld refinement.
Example:
_pd_phase.id           A_PHASE
         _pd_diffractogram.id   A_DIFFRACTOGRAM
         loop_
         _pd_calc_component.point_id
         _pd_calc_component.intensity_total
         0    25.994961
         1    26.200290
         2    26.404083
         # further calculated points...
save_PD_CALC_COMPONENT

    _definition.id                PD_CALC_COMPONENT
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2023-01-08
    _description.text
;
    This section is used for storing the phase-specific
    components of a computed diffractogram, such as
    intensities calculated from a Rietveld refinement.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_CALC_COMPONENT

    loop_
      _category_key.name
         '_pd_calc_component.diffractogram_id'
         '_pd_calc_component.point_id'
         '_pd_calc_component.phase_id'

    _description_example.case
;
         _pd_phase.id           A_PHASE
         _pd_diffractogram.id   A_DIFFRACTOGRAM

         loop_
         _pd_calc_component.point_id
         _pd_calc_component.intensity_total
         0    25.994961
         1    26.200290
         2    26.404083
         # further calculated points...
;
    _description_example.detail
;
         This shows the usual case where a single phase and diffractogram
         combination is present in a single data block; the values of
         _pd_calc_component.phase_id and _pd_calc_component.diffractogram_id
         are taken directly from the parent items _pd_phase.id and
         _pd_diffractogram.id.

         The first three data points of the calculated diffraction pattern
         corresponding only to the contribution of the phase with the
         _pd_phase.id value of 'A_PHASE', including any background, are given.
         The diffractogram to which this profile belongs has the
         _pd_diffractogram.id value of 'A_DIFFRACTOGRAM'. The values of
         _pd_calc_component.point_id must correspond to the _pd_data.point_id
         values to which the _pd_calc_component.intensity_total values belong.
;

save_
_pd_calc_component.block_id
CIF
A block ID code (see _pd_block.id) that identifies
calculated component diffraction data contained in a
data block other than the current block. The data
block containing the crystallographic information
for this phase will be identified with a _pd_block.id
code matching the code in _pd_phase_block.id. The data
block containing the diffractogram to which this component
belongs will be identified with a _pd_block.id
code matching the code in _pd_block_diffractogram.id.
save_pd_calc_component.block_id

    _definition.id                '_pd_calc_component.block_id'
    _definition.update            2023-01-09
    _description.text
;
    A block ID code (see _pd_block.id) that identifies
    calculated component diffraction data contained in a
    data block other than the current block. The data
    block containing the crystallographic information
    for this phase will be identified with a _pd_block.id
    code matching the code in _pd_phase_block.id. The data
    block containing the diffractogram to which this component
    belongs will be identified with a _pd_block.id
    code matching the code in _pd_block_diffractogram.id.
;
    _name.category_id             pd_calc_component
    _name.object_id               block_id
    _name.linked_item_id          '_pd_block.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_
_pd_calc_component.diffractogram_id
CIF
The diffractogram(s) (see _pd_diffractogram.id) to which these component
intensities form part of the _pd_calc.intensity_total or
_pd_calc.intensity_net values.
save_pd_calc_component.diffractogram_id

    _definition.id                '_pd_calc_component.diffractogram_id'
    _definition.update            2023-01-06
    _description.text
;
    The diffractogram(s) (see _pd_diffractogram.id) to which these component
    intensities form part of the _pd_calc.intensity_total or
    _pd_calc.intensity_net values.
;
    _name.category_id             pd_calc_component
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_
_pd_calc_component.intensity_net
CIF
Intensity values for the contribution of a phase to a
computed diffractogram for each data point. Values
should be computed at the same locations as the processed
diffractogram, and thus the numbers of points will be
defined by _pd_proc.number_of_points. Point positions
may be defined using _pd_proc.2theta_range_*,
_pd_proc.2theta_corrected, _pd_proc.d_spacing, or other
appropriate x-coordinates.
Use _pd_calc_component.intensity_net if the computed
component contribution diffraction pattern does not
include background or normalization corrections and thus
is specified on the same scale as the
_pd_proc.intensity_net values.
In order to properly associate data between loops,
_pd_calc_component.intensity_net must be looped with
_pd_calc_component.point_id, and the
measured/processed/calculated data must be looped with
_pd_data.point_id.
save_pd_calc_component.intensity_net

    _definition.id                '_pd_calc_component.intensity_net'
    _definition.update            2022-10-12
    _description.text
;
    Intensity values for the contribution of a phase to a
    computed diffractogram for each data point. Values
    should be computed at the same locations as the processed
    diffractogram, and thus the numbers of points will be
    defined by _pd_proc.number_of_points. Point positions
    may be defined using _pd_proc.2theta_range_*,
    _pd_proc.2theta_corrected, _pd_proc.d_spacing, or other
    appropriate x-coordinates.

    Use _pd_calc_component.intensity_net if the computed
    component contribution diffraction pattern does not
    include background or normalization corrections and thus
    is specified on the same scale as the
    _pd_proc.intensity_net values.

    In order to properly associate data between loops,
    _pd_calc_component.intensity_net must be looped with
    _pd_calc_component.point_id, and the
    measured/processed/calculated data must be looped with
    _pd_data.point_id.
;
    _name.category_id             pd_calc_component
    _name.object_id               intensity_net
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_
_pd_calc_component.intensity_total
CIF
Intensity values for the contribution of a phase to a
computed diffractogram for each data point. Values
should be computed at the same locations as the processed
diffractogram, and thus the numbers of points will be
defined by _pd_proc.number_of_points. Point positions
may be defined using _pd_proc.2theta_range_*,
_pd_proc.2theta_corrected, _pd_proc.d_spacing, or other
appropriate x-coordinates.
Use _pd_calc_component.intensity_total if the computed
component contribution diffraction pattern includes background
or normalization corrections (or both) and thus is specified on
the same scale as the observed intensities (_pd_meas.counts_*
or _pd_meas.intensity_*).
In order to properly associate data between loops,
_pd_calc_component.intensity_net must be looped with
_pd_calc_component.point_id, and the
measured/processed/calculated data must be looped with
_pd_data.point_id.
save_pd_calc_component.intensity_total

    _definition.id                '_pd_calc_component.intensity_total'
    _definition.update            2022-10-12
    _description.text
;
    Intensity values for the contribution of a phase to a
    computed diffractogram for each data point. Values
    should be computed at the same locations as the processed
    diffractogram, and thus the numbers of points will be
    defined by _pd_proc.number_of_points. Point positions
    may be defined using _pd_proc.2theta_range_*,
    _pd_proc.2theta_corrected, _pd_proc.d_spacing, or other
    appropriate x-coordinates.

    Use _pd_calc_component.intensity_total if the computed
    component contribution diffraction pattern includes background
    or normalization corrections (or both) and thus is specified on
    the same scale as the observed intensities (_pd_meas.counts_*
    or _pd_meas.intensity_*).

    In order to properly associate data between loops,
    _pd_calc_component.intensity_net must be looped with
    _pd_calc_component.point_id, and the
    measured/processed/calculated data must be looped with
    _pd_data.point_id.
;
    _name.category_id             pd_calc_component
    _name.object_id               intensity_total
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_
_pd_calc_component.phase_id
CIF
The phase (see _pd_phase.id) from which the component intensities
were calculated.
save_pd_calc_component.phase_id

    _definition.id                '_pd_calc_component.phase_id'
    _definition.update            2023-01-06
    _description.text
;
    The phase (see _pd_phase.id) from which the component intensities
    were calculated.
;
    _name.category_id             pd_calc_component
    _name.object_id               phase_id
    _name.linked_item_id          '_pd_phase.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_
_pd_calc_component.point_id
CIF
Arbitrary label identifying a calculated component data
point. Used to identify a specific entry in a list of values
forming the calculated component diffractogram.
The value of _pd_calc_component.point_id must be the same as
the value of _pd_data.point_id given to the equivalent data point
in the measured/processed/calculated diffractogram to which
this component belongs.
save_pd_calc_component.point_id

    _definition.id                '_pd_calc_component.point_id'
    _definition.update            2022-10-12
    _description.text
;
    Arbitrary label identifying a calculated component data
    point. Used to identify a specific entry in a list of values
    forming the calculated component diffractogram.

    The value of _pd_calc_component.point_id must be the same as
    the value of _pd_data.point_id given to the equivalent data point
    in the measured/processed/calculated diffractogram to which
    this component belongs.
;
    _name.category_id             pd_calc_component
    _name.object_id               point_id
    _name.linked_item_id          '_pd_data.point_id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_
PD_CALC_OVERALL
CIF
Items in this category record overall features of the computed
diffractogram.
save_PD_CALC_OVERALL

    _definition.id                PD_CALC_OVERALL
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2016-10-18
    _description.text
;
    Items in this category record overall features of the computed
    diffractogram.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_CALC_OVERALL
    _category_key.name            '_pd_calc_overall.diffractogram_id'

save_
_pd_calc.method
CIF
A description of the method used for the calculation of the
intensities in _pd_calc.intensity_*. If the pattern was
calculated from crystal structure data for a single phase, the
atom coordinates and other crystallographic information should
be included in the datablock using the core CIF ATOM_SITE and
CELL data items. If multiple phases were used, these should
be listed in the pd_phase category.
Also known as: _pd_calc_method
Examples:
Rietveld
Pawley
Le Bail
Independent peak fitting
save_pd_calc.method

    _definition.id                '_pd_calc.method'
    _alias.definition_id          '_pd_calc_method'
    _definition.update            2023-01-18
    _description.text
;
    A description of the method used for the calculation of the
    intensities in _pd_calc.intensity_*. If the pattern was
    calculated from crystal structure data for a single phase, the
    atom coordinates and other crystallographic information should
    be included in the datablock using the core CIF ATOM_SITE and
    CELL data items. If multiple phases were used, these should
    be listed in the pd_phase category.
;
    _name.category_id             pd_calc_overall
    _name.object_id               method
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

    loop_
      _description_example.case
         'Rietveld'
         'Pawley'
         'Le Bail'
         'Independent peak fitting'

save_
_pd_calc_overall.component_presentation_order
CIF
List of _pd_phase.ids specifying the order in which
the individual phases' calculated components are given
within _pd_calc.component_intensity_*_list.
save_pd_calc_overall.component_presentation_order

    _definition.id
        '_pd_calc_overall.component_presentation_order'
    _definition.update            2022-11-17
    _description.text
;
    List of _pd_phase.ids specifying the order in which
    the individual phases' calculated components are given
    within _pd_calc.component_intensity_*_list.
;
    _name.category_id             pd_calc_overall
    _name.object_id               component_presentation_order
    _type.purpose                 Encode
    _type.source                  Assigned
    _type.container               Array
    _type.dimension               '[]'
    _type.contents                Code

save_
_pd_calc_overall.diffractogram_id
CIF
The diffractogram (see _pd_diffractogram.id) to which the associated
features relate.
save_pd_calc_overall.diffractogram_id

    _definition.id                '_pd_calc_overall.diffractogram_id'
    _definition.update            2023-01-12
    _description.text
;
    The diffractogram (see _pd_diffractogram.id) to which the associated
    features relate.
;
    _name.category_id             pd_calc_overall
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_
PD_CALIB
CIF
This section defines the parameters used for the calibration
of the instrument that are used directly or indirectly in the
interpretation of this data set. The information in this
section of the CIF should generally be written when the
intensities are first measured, but from then on should remain
unchanged. Loops may be used for calibration information that
differs by detector channel.
save_PD_CALIB

    _definition.id                PD_CALIB
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2016-10-17
    _description.text
;
    This section defines the parameters used for the calibration
    of the instrument that are used directly or indirectly in the
    interpretation of this data set. The information in this
    section of the CIF should generally be written when the
    intensities are first measured, but from then on should remain
    unchanged. Loops may be used for calibration information that
    differs by detector channel.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_CALIB
    _category_key.name            '_pd_calib.detector_id'

save_
_pd_calib.detector_id
CIF
A code which identifies the detector or channel number in a
position-sensitive, energy-dispersive or other multiple-detector
instrument. Note that this code should match the code name used
for _pd_meas.detector_id.
Also known as: _pd_calib_detector_id
save_pd_calib.detector_id

    _definition.id                '_pd_calib.detector_id'
    _alias.definition_id          '_pd_calib_detector_id'
    _definition.update            2014-06-20
    _description.text
;
    A code which identifies the detector or channel number in a
    position-sensitive, energy-dispersive or other multiple-detector
    instrument. Note that this code should match the code name used
    for _pd_meas.detector_id.
;
    _name.category_id             pd_calib
    _name.object_id               detector_id
    _name.linked_item_id          '_pd_meas.detector_id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_
_pd_calib.detector_response
CIF
A value that indicates the relative sensitivity of each
detector. This can compensate for differences in electronics,
size and collimation. Usually, one detector or the mean for
all detectors will be assigned the value of 1.
Also known as: _pd_calib_detector_response
save_pd_calib.detector_response

    _definition.id                '_pd_calib.detector_response'
    _alias.definition_id          '_pd_calib_detector_response'
    _definition.update            2022-10-11
    _description.text
;
    A value that indicates the relative sensitivity of each
    detector. This can compensate for differences in electronics,
    size and collimation. Usually, one detector or the mean for
    all detectors will be assigned the value of 1.
;
    _name.category_id             pd_calib
    _name.object_id               detector_response
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_
_pd_calib.detector_response_su
CIF
Standard uncertainty of _pd_calib.detector_response.
save_pd_calib.detector_response_su

    _definition.id                '_pd_calib.detector_response_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_calib.detector_response.
;
    _name.category_id             pd_calib
    _name.object_id               detector_response_su
    _name.linked_item_id          '_pd_calib.detector_response'
    _units.code                   none

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_calib.std_internal_mass_percent
CIF
This item is deprecated. Please see _pd_qpa_internal_std.mass_percent.
Per cent presence of the internal standard specified by the
data item _pd_calib.std_internal_name expressed as 100 times
the mass of standard added divided by the sum of the mass of
standard added and the original sample mass.
save_pd_calib.std_internal_mass_percent

    _definition.id                '_pd_calib.std_internal_mass_percent'
    _definition_replaced.id       1
    _definition_replaced.by       '_pd_qpa_internal_std.mass_percent'
    _definition.update            2023-01-06
    _description.text
;
    This item is deprecated. Please see _pd_qpa_internal_std.mass_percent.

    Per cent presence of the internal standard specified by the
    data item _pd_calib.std_internal_name expressed as 100 times
    the mass of standard added divided by the sum of the mass of
    standard added and the original sample mass.
;
    _name.category_id             pd_calib
    _name.object_id               std_internal_mass_percent
    _type.purpose                 Measurand
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:100.0
    _units.code                   none

save_
_pd_calib.std_internal_mass_percent_su
CIF
This item is deprecated. Please see _pd_qpa_internal_std.mass_percent_su.
Standard uncertainty of _pd_calib.std_internal_mass_percent.
save_pd_calib.std_internal_mass_percent_su

    _definition.id                '_pd_calib.std_internal_mass_percent_su'
    _definition_replaced.id       1
    _definition_replaced.by       '_pd_qpa_internal_std.mass_percent_su'
    _definition.update            2023-01-06
    _description.text
;
    This item is deprecated. Please see _pd_qpa_internal_std.mass_percent_su.

    Standard uncertainty of _pd_calib.std_internal_mass_percent.
;
    _name.category_id             pd_calib
    _name.object_id               std_internal_mass_percent_su
    _name.linked_item_id          '_pd_calib.std_internal_mass_percent'
    _units.code                   none

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_calib.std_internal_name
CIF
Identity of material(s) used as an internal intensity standard.
Also known as: _pd_calib_std_internal_name
Examples:
NIST 640a Silicon standard
Al2O3
save_pd_calib.std_internal_name

    _definition.id                '_pd_calib.std_internal_name'
    _alias.definition_id          '_pd_calib_std_internal_name'
    _definition.update            2022-12-01
    _description.text
;
    Identity of material(s) used as an internal intensity standard.
;
    _name.category_id             pd_calib
    _name.object_id               std_internal_name
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

    loop_
      _description_example.case
         'NIST 640a Silicon standard'
         'Al2O3'

save_
PD_CALIBRATION
CIF
This section contains calibration information that is
not looped
save_PD_CALIBRATION

    _definition.id                PD_CALIBRATION
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2016-10-17
    _description.text
;
    This section contains calibration information that is
    not looped
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_CALIBRATION

save_
_pd_calibration.conversion_eqn
CIF
The calibration function for converting a channel number
supplied in _pd_meas.detector_id for a position-sensitive
or energy-dispersive detector or the distance supplied in
_pd_meas.position to Q, energy, angle etc.
Use _pd_calib_std.external_block_id to define a pointer to
the data block containing the data used to determine the
parameter values in this function.
Also known as: _pd_calibration_conversion_eqn
Example:
2~actual~ = 2~setting~ + arctan(
     cos(P~1~) / {1/[P~0~ (CC - CH~0~ - P~2~ CC^2^)] - sin(P~1~)})
save_pd_calibration.conversion_eqn

    _definition.id                '_pd_calibration.conversion_eqn'
    _alias.definition_id          '_pd_calibration_conversion_eqn'
    _definition.update            2023-01-21
    _description.text
;
    The calibration function for converting a channel number
    supplied in _pd_meas.detector_id for a position-sensitive
    or energy-dispersive detector or the distance supplied in
    _pd_meas.position to Q, energy, angle etc.

    Use _pd_calib_std.external_block_id to define a pointer to
    the data block containing the data used to determine the
    parameter values in this function.
;
    _name.category_id             pd_calibration
    _name.object_id               conversion_eqn
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text
    _description_example.case
;
    2\q~actual~ = 2\q~setting~ + arctan(
     cos(P~1~) / {1/[P~0~ (CC - CH~0~ - P~2~ CC^2^)] - sin(P~1~)})
;

save_
_pd_calibration.special_details
CIF
Description of how the instrument was
calibrated, particularly for instruments where
calibration information is used to make hardware
settings that would otherwise be invisible once data
collection is completed. Do not use this item to specify
information that can be specified using other
PD_CALIBRATION or PD_CALIB items.
Also known as: _pd_calibration_special_details
save_pd_calibration.special_details

    _definition.id                '_pd_calibration.special_details'
    _alias.definition_id          '_pd_calibration_special_details'
    _definition.update            2016-10-17
    _description.text
;
    Description of how the instrument was
    calibrated, particularly for instruments where
    calibration information is used to make hardware
    settings that would otherwise be invisible once data
    collection is completed. Do not use this item to specify
    information that can be specified using other
    PD_CALIBRATION or PD_CALIB items.
;
    _name.category_id             pd_calibration
    _name.object_id               special_details
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_
PD_CALIB_DETECTED_INTENSITY
CIF
This section defines the parameters used for the intensity calibration of
the detectors which are used directly or indirectly in the
interpretation of this data set. The information in this section of the CIF
should generally be written when the intensities are first measured, but
from then on should remain unchanged. Loops may be used for calibration
information that differs by detector channel or ID.
Common intensity calibration procedures include, but are not limited to:
i)  the application of a known, uniform, flood-field; or
ii) scanning a detector bank across a peak, or the direct-beam.
The above examples provide experimental methods to assign values to
_pd_calib_intensity.detector_response, to place each detector on a common
scale. Note that these are only indicative examples.
This category is only intended to record detector-related response to
a beam incident on the detector. To record variations in intensity during
the measurement of a diffractogram, see _pd_meas.intensity_monitor and
_pd_meas.counts_monitor.
save_PD_CALIB_DETECTED_INTENSITY

    _definition.id                PD_CALIB_DETECTED_INTENSITY
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2023-01-21
    _description.text
;
    This section defines the parameters used for the intensity calibration of
    the detectors which are used directly or indirectly in the
    interpretation of this data set. The information in this section of the CIF
    should generally be written when the intensities are first measured, but
    from then on should remain unchanged. Loops may be used for calibration
    information that differs by detector channel or ID.

    Common intensity calibration procedures include, but are not limited to:
     i)  the application of a known, uniform, flood-field; or
     ii) scanning a detector bank across a peak, or the direct-beam.

    The above examples provide experimental methods to assign values to
    _pd_calib_intensity.detector_response, to place each detector on a common
    scale. Note that these are only indicative examples.

    This category is only intended to record detector-related response to
    a beam incident on the detector. To record variations in intensity during
    the measurement of a diffractogram, see _pd_meas.intensity_monitor and
    _pd_meas.counts_monitor.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_CALIB_DETECTED_INTENSITY

    loop_
      _category_key.name
         '_pd_calib_detected_intensity.detector_id'
         '_pd_calib_detected_intensity.id'

save_
_pd_calib_detected_intensity.block_id
CIF
A block ID code identifying the diffractogram from which the intensity
calibration was taken, if it was calibrated by a specimen.
The data block containing the diffraction pattern will be identified with a
_pd_block.id code matching the code in _pd_calib_intensity.block_id.
save_pd_calib_detected_intensity.block_id

    _definition.id                '_pd_calib_detected_intensity.block_id'
    _definition.update            2023-01-21
    _description.text
;
    A block ID code identifying the diffractogram from which the intensity
    calibration was taken, if it was calibrated by a specimen.

    The data block containing the diffraction pattern will be identified with a
    _pd_block.id code matching the code in _pd_calib_intensity.block_id.
;
    _name.category_id             pd_calib_detected_intensity
    _name.object_id               block_id
    _name.linked_item_id          '_pd_block.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_
_pd_calib_detected_intensity.detector_id
CIF
A code which identifies the detector or channel number in a
position-sensitive, energy-dispersive or other multiple-detector instrument.
Note that this code should match the code name used for
_pd_meas.detector_id.
save_pd_calib_detected_intensity.detector_id

    _definition.id                '_pd_calib_detected_intensity.detector_id'
    _definition.update            2023-01-21
    _description.text
;
    A code which identifies the detector or channel number in a
    position-sensitive, energy-dispersive or other multiple-detector instrument.
    Note that this code should match the code name used for
    _pd_meas.detector_id.
;
    _name.category_id             pd_calib_detected_intensity
    _name.object_id               detector_id
    _name.linked_item_id          '_pd_meas.detector_id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_
_pd_calib_detected_intensity.detector_response
CIF
A value that indicates the relative sensitivity of each detector. That is, a
value of 0.5 indicates that the detector records half as much intensity as
it should, and a value of 2 indicates that the detector records twice as
much intensity as it should. To bring all detectors on to a common scale,
the observed intensity should be divided by the value of
_pd_calib_detected_intensity.detector_response
This can compensate for differences in electronics, size and collimation.
Usually, one detector, or the mean for all detectors, will be assigned the
value of 1.
save_pd_calib_detected_intensity.detector_response

    _definition.id
        '_pd_calib_detected_intensity.detector_response'
    _definition.update            2023-04-07
    _description.text
;
    A value that indicates the relative sensitivity of each detector. That is, a
    value of 0.5 indicates that the detector records half as much intensity as
    it should, and a value of 2 indicates that the detector records twice as
    much intensity as it should. To bring all detectors on to a common scale,
    the observed intensity should be divided by the value of
    _pd_calib_detected_intensity.detector_response

    This can compensate for differences in electronics, size and collimation.
    Usually, one detector, or the mean for all detectors, will be assigned the
    value of 1.
;
    _name.category_id             pd_calib_detected_intensity
    _name.object_id               detector_response
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_
_pd_calib_detected_intensity.detector_response_su
CIF
Standard uncertainty of _pd_calib_detected_intensity.detector_response.
save_pd_calib_detected_intensity.detector_response_su

    _definition.id
        '_pd_calib_detected_intensity.detector_response_su'
    _definition.update            2023-01-21
    _description.text
;
    Standard uncertainty of _pd_calib_detected_intensity.detector_response.
;
    _name.category_id             pd_calib_detected_intensity
    _name.object_id               detector_response_su
    _name.linked_item_id
        '_pd_calib_detected_intensity.detector_response'
    _units.code                   none

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_calib_detected_intensity.diffractogram_id
CIF
A code which identifies the particular diffractogram from which this
intensity calibration was taken, if it was calibrated by a specimen.
save_pd_calib_detected_intensity.diffractogram_id

    _definition.id
        '_pd_calib_detected_intensity.diffractogram_id'
    _definition.update            2023-01-21
    _description.text
;
    A code which identifies the particular diffractogram from which this
    intensity calibration was taken, if it was calibrated by a specimen.
;
    _name.category_id             pd_calib_detected_intensity
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_
_pd_calib_detected_intensity.id
CIF
A code to uniquely identify each intensity calibration.
save_pd_calib_detected_intensity.id

    _definition.id                '_pd_calib_detected_intensity.id'
    _definition.update            2023-01-21
    _description.text
;
    A code to uniquely identify each intensity calibration.
;
    _name.category_id             pd_calib_detected_intensity
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text
    _enumeration.default          .

save_
_pd_calib_detected_intensity.phase_id
CIF
A code which identifies the particular phase from which this intensity was
taken, if it was calibrated by a specimen.
save_pd_calib_detected_intensity.phase_id

    _definition.id                '_pd_calib_detected_intensity.phase_id'
    _definition.update            2023-01-21
    _description.text
;
    A code which identifies the particular phase from which this intensity was
    taken, if it was calibrated by a specimen.
;
    _name.category_id             pd_calib_detected_intensity
    _name.object_id               phase_id
    _name.linked_item_id          '_pd_phase.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_
_pd_calib_detected_intensity.special_details
CIF
Description of detected intensity calibration details that cannot otherwise
be recorded using other PD_CALIB_DETECTED_INTENSITY data items
save_pd_calib_detected_intensity.special_details

    _definition.id                '_pd_calib_detected_intensity.special_details'
    _definition.update            2023-01-21
    _description.text
;
    Description of detected intensity calibration details that cannot otherwise
    be recorded using other PD_CALIB_DETECTED_INTENSITY data items
;
    _name.category_id             pd_calib_detected_intensity
    _name.object_id               special_details
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_
PD_CALIB_D_TO_TOF
CIF
This section defines the parameters used for the calibration
of time-of-flight from d-spacing for neutron data.
The calibration equation is of the form:
TOF = sum_i [ c_i * d^p_i ]
where TOF is the time-of-flight in microseconds, d is the
d-spacing in angstroms, c_i is the ith coefficient, and
p_i is the ith power.
A loop is used to specify all terms of the correction
per histogram.
Examples:
loop_
         _pd_calib_d_to_tof.id
         _pd_calib_d_to_tof.power
         _pd_calib_d_to_tof.coeff
         0    0  -2.062
         DIFC 1  746.8
         t2   2  0.08099
loop_
         _pd_calib_d_to_tof.id
         _pd_calib_d_to_tof.power
         _pd_calib_d_to_tof.coeff
         _pd_calib_d_to_tof.coeff_su
         0     0   -2.062    2.09
         DIFC  1   746.8     1.14
         t2    2   0.08099   0.102
         DIFB  -1  0.00232   0.0013
save_PD_CALIB_D_TO_TOF

    _definition.id                PD_CALIB_D_TO_TOF
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2022-10-11
    _description.text
;
    This section defines the parameters used for the calibration
    of time-of-flight from d-spacing for neutron data.

    The calibration equation is of the form:

    TOF = sum_i [ c_i * d^p_i ]

    where TOF is the time-of-flight in microseconds, d is the
    d-spacing in angstroms, c_i is the ith coefficient, and
    p_i is the ith power.

    A loop is used to specify all terms of the correction
    per histogram.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_CALIB_D_TO_TOF

    loop_
      _category_key.name
         '_pd_calib_d_to_tof.diffractogram_id'
         '_pd_calib_d_to_tof.id'

    loop_
      _description_example.case
      _description_example.detail
;
         loop_
         _pd_calib_d_to_tof.id
         _pd_calib_d_to_tof.power
         _pd_calib_d_to_tof.coeff
         0    0  -2.062
         DIFC 1  746.8
         t2   2  0.08099
;
;
         Corresponds to the calibration equation:
         time_of_flight =   -2.062
                          + 746.8 * d_spacing
                          + 0.08099 * d_spacing ^ 2
;
;
         loop_
         _pd_calib_d_to_tof.id
         _pd_calib_d_to_tof.power
         _pd_calib_d_to_tof.coeff
         _pd_calib_d_to_tof.coeff_su
         0     0   -2.062    2.09
         DIFC  1   746.8     1.14
         t2    2   0.08099   0.102
         DIFB  -1  0.00232   0.0013
;
;
         Corresponds to the calibration equation:
         time_of_flight =   -2.062
                          + 746.8 * d_spacing
                          + 0.08099 * d_spacing ^ 2
                          + 0.00232 / d_spacing
;

save_
_pd_calib_d_to_tof.coeff
CIF
The value of the coefficient used in the equation to convert
d-spacing into time-of-flight.
save_pd_calib_d_to_tof.coeff

    _definition.id                '_pd_calib_d_to_tof.coeff'
    _definition.update            2022-09-30
    _description.text
;
    The value of the coefficient used in the equation to convert
    d-spacing into time-of-flight.
;
    _name.category_id             pd_calib_d_to_tof
    _name.object_id               coeff
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _method.purpose               Definition
    _method.expression
;
    with pc as pd_calib_d_to_tof
    if (pc.power == 0) {
        _units.code = "microseconds"
        }
    else if (pc.power == 1) {
        _units.code = "microseconds_per_angstrom"
        }
    else if (pc.power == 2) {
        _units.code = "microseconds_per_angstrom_squared"
        }
    else if (pc.power == 3) {
        _units.code = "microseconds_per_angstrom_cubed"
    }
    else if (pc.power == -1) {
        _units.code = "angstroms_per_microsecond"
    }
    else _units.code = UNKNOWN
;

save_
_pd_calib_d_to_tof.coeff_su
CIF
Standard uncertainty of _pd_calib_d_to_tof.coeff.
save_pd_calib_d_to_tof.coeff_su

    _definition.id                '_pd_calib_d_to_tof.coeff_su'
    _definition.update            2022-09-30
    _description.text
;
    Standard uncertainty of _pd_calib_d_to_tof.coeff.
;
    _name.category_id             pd_calib_d_to_tof
    _name.object_id               coeff_su
    _name.linked_item_id          '_pd_calib_d_to_tof.coeff'
    _units.code                   microseconds

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_calib_d_to_tof.diffractogram_id
CIF
The diffractogram (see _pd_diffractogram.id) to which the calibration
relates.
save_pd_calib_d_to_tof.diffractogram_id

    _definition.id                '_pd_calib_d_to_tof.diffractogram_id'
    _definition.update            2023-01-12
    _description.text
;
    The diffractogram (see _pd_diffractogram.id) to which the calibration
    relates.
;
    _name.category_id             pd_calib_d_to_tof
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_
_pd_calib_d_to_tof.id
CIF
An arbitrary code which identifies a specific term of the
calibration equation.
save_pd_calib_d_to_tof.id

    _definition.id                '_pd_calib_d_to_tof.id'
    _definition.update            2022-09-30
    _description.text
;
    An arbitrary code which identifies a specific term of the
    calibration equation.
;
    _name.category_id             pd_calib_d_to_tof
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_
_pd_calib_d_to_tof.power
CIF
The value of the power used in the equation to convert
d-spacing into time-of-flight.
save_pd_calib_d_to_tof.power

    _definition.id                '_pd_calib_d_to_tof.power'
    _definition.update            2022-09-30
    _description.text
;
    The value of the power used in the equation to convert
    d-spacing into time-of-flight.
;
    _name.category_id             pd_calib_d_to_tof
    _name.object_id               power
    _type.purpose                 Number
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_
PD_CALIB_INCIDENT_INTENSITY
CIF
This section defines the parameters used for the incident intensity
calibration of the instrument which is used directly or indirectly in the
interpretation of this data set. The information in this section of the CIF
should generally be written when the intensities are first measured, but
from then on should remain unchanged.
One common intensity calibration procedures involves data collection from a
standard amount of crystalline sample, which allows a value to be assigned
to _pd_calib_intensity.incident_intensity, to place different diffractograms
on a common scale. Note that this is only an indicative example.
save_PD_CALIB_INCIDENT_INTENSITY

    _definition.id                PD_CALIB_INCIDENT_INTENSITY
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2023-01-21
    _description.text
;
    This section defines the parameters used for the incident intensity
    calibration of the instrument which is used directly or indirectly in the
    interpretation of this data set. The information in this section of the CIF
    should generally be written when the intensities are first measured, but
    from then on should remain unchanged.

    One common intensity calibration procedures involves data collection from a
    standard amount of crystalline sample, which allows a value to be assigned
    to _pd_calib_intensity.incident_intensity, to place different diffractograms
    on a common scale. Note that this is only an indicative example.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_CALIB_INCIDENT_INTENSITY
    _category_key.name            '_pd_calib_incident_intensity.id'

save_
_pd_calib_incident_intensity.block_id
CIF
A block ID code identifying the diffractogram from which the intensity
calibration was taken, if it was calibrated by a specimen.
The data block containing the diffraction pattern will be identified with a
_pd_block.id code matching the code in
_pd_calib_incident_intensity.block_id.
save_pd_calib_incident_intensity.block_id

    _definition.id                '_pd_calib_incident_intensity.block_id'
    _definition.update            2023-01-21
    _description.text
;
    A block ID code identifying the diffractogram from which the intensity
    calibration was taken, if it was calibrated by a specimen.

    The data block containing the diffraction pattern will be identified with a
    _pd_block.id code matching the code in
    _pd_calib_incident_intensity.block_id.
;
    _name.category_id             pd_calib_incident_intensity
    _name.object_id               block_id
    _name.linked_item_id          '_pd_block.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_
_pd_calib_incident_intensity.diffractogram_id
CIF
A code which identifies the particular diffractogram from which this
intensity calibration was taken, if it was calibrated by a specimen.
save_pd_calib_incident_intensity.diffractogram_id

    _definition.id
        '_pd_calib_incident_intensity.diffractogram_id'
    _definition.update            2023-01-21
    _description.text
;
    A code which identifies the particular diffractogram from which this
    intensity calibration was taken, if it was calibrated by a specimen.
;
    _name.category_id             pd_calib_incident_intensity
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_
_pd_calib_incident_intensity.id
CIF
A code to uniquely identify each incident intensity calibration.
save_pd_calib_incident_intensity.id

    _definition.id                '_pd_calib_incident_intensity.id'
    _definition.update            2023-01-21
    _description.text
;
    A code to uniquely identify each incident intensity calibration.
;
    _name.category_id             pd_calib_incident_intensity
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text
    _enumeration.default          .

save_
_pd_calib_incident_intensity.incident_counts
CIF
A value that indicates the number of counts incident on the specimen. This
value is be a constant for each diffractgram. For point-wise corrections,
see _pd_meas.counts_monitor.
Standard uncertainties should not be quoted for this value. If the standard
uncertainties differ from the square root of the number of counts,
_pd_calib_intensity.incident_intensity should be used.
save_pd_calib_incident_intensity.incident_counts

    _definition.id                '_pd_calib_incident_intensity.incident_counts'
    _definition.update            2023-01-21
    _description.text
;
    A value that indicates the number of counts incident on the specimen. This
    value is be a constant for each diffractgram. For point-wise corrections,
    see _pd_meas.counts_monitor.

    Standard uncertainties should not be quoted for this value. If the standard
    uncertainties differ from the square root of the number of counts,
    _pd_calib_intensity.incident_intensity should be used.
;
    _name.category_id             pd_calib_incident_intensity
    _name.object_id               incident_counts
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Integer
    _enumeration.range            0:
    _units.code                   counts

save_
_pd_calib_incident_intensity.incident_intensity
CIF
A value that indicates the intensity incident on the specimen. This value
is a constant for each diffractgram. For point-wise corrections, see
_pd_meas.intensity_monitor.
Use this entry for measurements where intensity values are not counts (use
_pd_calib_intensity.incident_counts for event-counting measurements, where
the standard uncertainty is estimated as the square root of the number of
counts).
save_pd_calib_incident_intensity.incident_intensity

    _definition.id
        '_pd_calib_incident_intensity.incident_intensity'
    _definition.update            2023-01-21
    _description.text
;
    A value that indicates the intensity incident on the specimen. This value
    is a constant for each diffractgram. For point-wise corrections, see
    _pd_meas.intensity_monitor.

    Use this entry for measurements where intensity values are not counts (use
    _pd_calib_intensity.incident_counts for event-counting measurements, where
    the standard uncertainty is estimated as the square root of the number of
    counts).
;
    _name.category_id             pd_calib_incident_intensity
    _name.object_id               incident_intensity
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_
_pd_calib_incident_intensity.incident_intensity_su
CIF
Standard uncertainty of _pd_calib_incident_intensity.incident_intensity.
save_pd_calib_incident_intensity.incident_intensity_su

    _definition.id
        '_pd_calib_incident_intensity.incident_intensity_su'
    _definition.update            2023-01-21
    _description.text
;
    Standard uncertainty of _pd_calib_incident_intensity.incident_intensity.
;
    _name.category_id             pd_calib_incident_intensity
    _name.object_id               incident_intensity_su
    _name.linked_item_id
        '_pd_calib_incident_intensity.incident_intensity'
    _units.code                   none

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_calib_incident_intensity.phase_id
CIF
A code which identifies the particular phase from which this intensity was
taken, if it was calibrated by a specimen.
save_pd_calib_incident_intensity.phase_id

    _definition.id                '_pd_calib_incident_intensity.phase_id'
    _definition.update            2023-01-21
    _description.text
;
    A code which identifies the particular phase from which this intensity was
    taken, if it was calibrated by a specimen.
;
    _name.category_id             pd_calib_incident_intensity
    _name.object_id               phase_id
    _name.linked_item_id          '_pd_phase.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_
_pd_calib_incident_intensity.special_details
CIF
Description of intensity calibration details that cannot otherwise be
recorded using other PD_CALIB_INCIDENT_INTENSITY data items
save_pd_calib_incident_intensity.special_details

    _definition.id                '_pd_calib_incident_intensity.special_details'
    _definition.update            2023-01-21
    _description.text
;
    Description of intensity calibration details that cannot otherwise be
    recorded using other PD_CALIB_INCIDENT_INTENSITY data items
;
    _name.category_id             pd_calib_incident_intensity
    _name.object_id               special_details
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_
PD_CALIB_OFFSET
CIF
Data items in this category define an offset angle (in degrees)
used to calibrate 2 (as defined in _pd_meas.2theta_*).
Calibration is done by adding the offset:
2~calibrated~ = 2~measured~ + 2~offset~
For cases where the _pd_calib.2theta_offset value is
not a constant, but rather varies with 2, a set
of offset values is supplied in a loop. In this case,
the value where the offset has been determined can be
specified as _pd_calib.2theta_off_point. Alternatively, a
range where the offset is applicable can be specified using
_pd_calib.2theta_off_min and _pd_calib.2theta_off_max.
save_PD_CALIB_OFFSET

    _definition.id                PD_CALIB_OFFSET
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2016-11-12
    _description.text
;
    Data items in this category define an offset angle (in degrees)
    used to calibrate 2\q (as defined in _pd_meas.2theta_*).
    Calibration is done by adding the offset:

         2\q~calibrated~ = 2\q~measured~ + 2\q~offset~

    For cases where the _pd_calib.2theta_offset value is
    not a constant, but rather varies with 2\q, a set
    of offset values is supplied in a loop. In this case,
    the value where the offset has been determined can be
    specified as _pd_calib.2theta_off_point. Alternatively, a
    range where the offset is applicable can be specified using
    _pd_calib.2theta_off_min and _pd_calib.2theta_off_max.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_CALIB_OFFSET

    loop_
      _category_key.name
         '_pd_calib_offset.id'
         '_pd_calib_offset.detector_id'

save_
_pd_calib.2theta_off_max
CIF
The maximum nominal 2 value to which the offset given by
_pd_calib.2theta_offset applies.
Also known as: _pd_calib_2theta_off_max
save_pd_calib.2theta_off_max

    _definition.id                '_pd_calib.2theta_off_max'
    _alias.definition_id          '_pd_calib_2theta_off_max'
    _definition.update            2014-06-20
    _description.text
;
    The maximum nominal 2\q value to which the offset given by
    _pd_calib.2theta_offset applies.
;
    _name.category_id             pd_calib_offset
    _name.object_id               2theta_off_max
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:180.0
    _units.code                   degrees

save_
_pd_calib.2theta_off_min
CIF
The minimum nominal 2 value to which the offset given by
_pd_calib.2theta_offset applies.
Also known as: _pd_calib_2theta_off_min
save_pd_calib.2theta_off_min

    _definition.id                '_pd_calib.2theta_off_min'
    _alias.definition_id          '_pd_calib_2theta_off_min'
    _definition.update            2014-06-20
    _description.text
;
    The minimum nominal 2\q value to which the offset given by
    _pd_calib.2theta_offset applies.
;
    _name.category_id             pd_calib_offset
    _name.object_id               2theta_off_min
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:180.0
    _units.code                   degrees

save_
_pd_calib.2theta_off_point
CIF
The nominal 2 value to which the offset given in
_pd_calib.2theta_offset applies.
Also known as: _pd_calib_2theta_off_point
save_pd_calib.2theta_off_point

    _definition.id                '_pd_calib.2theta_off_point'
    _alias.definition_id          '_pd_calib_2theta_off_point'
    _definition.update            2014-06-20
    _description.text
;
    The nominal 2\q value to which the offset given in
    _pd_calib.2theta_offset applies.
;
    _name.category_id             pd_calib_offset
    _name.object_id               2theta_off_point
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:180.0
    _units.code                   degrees

save_
_pd_calib.2theta_offset
CIF
_pd_calib.2theta_offset defines an offset angle (in degrees)
used to calibrate 2 (as defined in _pd_meas.2theta_*).
Calibration is done by adding the offset:
2~calibrated~ = 2~measured~ + 2~offset~
Also known as: _pd_calib_2theta_offset
save_pd_calib.2theta_offset

    _definition.id                '_pd_calib.2theta_offset'
    _alias.definition_id          '_pd_calib_2theta_offset'
    _definition.update            2022-10-11
    _description.text
;
    _pd_calib.2theta_offset defines an offset angle (in degrees)
    used to calibrate 2\q (as defined in _pd_meas.2theta_*).
    Calibration is done by adding the offset:

         2\q~calibrated~ = 2\q~measured~ + 2\q~offset~
;
    _name.category_id             pd_calib_offset
    _name.object_id               2theta_offset
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:180.0
    _units.code                   degrees

save_
_pd_calib.2theta_offset_su
CIF
Standard uncertainty of _pd_calib.2theta_offset.
save_pd_calib.2theta_offset_su

    _definition.id                '_pd_calib.2theta_offset_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_calib.2theta_offset.
;
    _name.category_id             pd_calib_offset
    _name.object_id               2theta_offset_su
    _name.linked_item_id          '_pd_calib.2theta_offset'
    _units.code                   degrees

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_calib_offset.detector_id
CIF
The detector to which the offset values relate.
As a default value is defined, the detector id may be
omitted if only a single detector is present.
save_pd_calib_offset.detector_id

    _definition.id                '_pd_calib_offset.detector_id'
    _definition.update            2016-11-12
    _description.text
;
    The detector to which the offset values relate.
    As a default value is defined, the detector id may be
    omitted if only a single detector is present.
;
    _name.category_id             pd_calib_offset
    _name.object_id               detector_id
    _name.linked_item_id          '_pd_calib.detector_id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code
    _enumeration.default          .

save_
_pd_calib_offset.id
CIF
An arbitrary code which identifies a particular 2 offset
description. As a default value is defined, this may be
omitted if only a single offset is provided.
save_pd_calib_offset.id

    _definition.id                '_pd_calib_offset.id'
    _definition.update            2023-01-06
    _description.text
;
    An arbitrary code which identifies a particular 2\q offset
    description. As a default value is defined, this may be
    omitted if only a single offset is provided.
;
    _name.category_id             pd_calib_offset
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code
    _enumeration.default          .

save_
PD_CALIB_STD
CIF
This category identifies the external standards used for the calibration
of the instrument that are used directly or indirectly in the
interpretation of this data set. The information in this
section of the CIF should generally be written when the
intensities are first measured, but from then on should remain
unchanged. Loops may be used for calibration information that
differs by detector channel or when multiple standards are
used (for example, separately for angular and gain calibration).
For quantitative phase analysis by the external standard approach,
please see PD_QPA_EXT_STD.
save_PD_CALIB_STD

    _definition.id                PD_CALIB_STD
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2016-10-18
    _description.text
;
    This category identifies the external standards used for the calibration
    of the instrument that are used directly or indirectly in the
    interpretation of this data set. The information in this
    section of the CIF should generally be written when the
    intensities are first measured, but from then on should remain
    unchanged. Loops may be used for calibration information that
    differs by detector channel or when multiple standards are
    used (for example, separately for angular and gain calibration).

    For quantitative phase analysis by the external standard approach,
    please see PD_QPA_EXT_STD.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_CALIB_STD

    loop_
      _category_key.name
         '_pd_calib_std.detector_id'
         '_pd_calib_std.external_block_id'

save_
_pd_calib_std.detector_id
CIF
A code which identifies the detector or channel number that the
calibration data applies to. Note that this code should match a
detector from _pd_meas.detector_id and may be omitted if only
one detector is used.
save_pd_calib_std.detector_id

    _definition.id                '_pd_calib_std.detector_id'
    _definition.update            2016-10-18
    _description.text
;
    A code which identifies the detector or channel number that the
    calibration data applies to. Note that this code should match a
    detector from _pd_meas.detector_id and may be omitted if only
    one detector is used.
;
    _name.category_id             pd_calib_std
    _name.object_id               detector_id
    _name.linked_item_id          '_pd_meas.detector_id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code
    _enumeration.default          .

save_
_pd_calib_std.external_block_id
CIF
Identifies the _pd_block.id used as an external standard for the
diffraction angle or the intensity calibrations.
For quantitative phase analysis by the external standard approach,
please see PD_QPA_EXT_STD.
Also known as: _pd_calib_std_external_block_id
save_pd_calib_std.external_block_id

    _definition.id                '_pd_calib_std.external_block_id'
    _alias.definition_id          '_pd_calib_std_external_block_id'
    _definition.update            2023-01-09
    _description.text
;
    Identifies the _pd_block.id used as an external standard for the
    diffraction angle or the intensity calibrations.

    For quantitative phase analysis by the external standard approach,
    please see PD_QPA_EXT_STD.
;
    _name.category_id             pd_calib_std
    _name.object_id               external_block_id
    _name.linked_item_id          '_pd_block.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_
_pd_calib_std.external_name
CIF
Identifies the name of the material used as an external standard for
the diffraction angle or the intensity calibrations.
Also known as: _pd_calib_std_external_name
save_pd_calib_std.external_name

    _definition.id                '_pd_calib_std.external_name'
    _alias.definition_id          '_pd_calib_std_external_name'
    _definition.update            2023-01-07
    _description.text
;
    Identifies the name of the material used as an external standard for
    the diffraction angle or the intensity calibrations.
;
    _name.category_id             pd_calib_std
    _name.object_id               external_name
    _type.purpose                 Describe
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_
PD_CALIB_WAVELENGTH
CIF
This category allows for linking to the diffractograms and phases used in
the calibration of the wavelength used directly or indirectly in the
interpretation of this data set.
Loops may be used when multiple phases and/or diffractograms are used for
calibration. In this case, the given wavelength is a best-fit to all phases
and diffractograms.
See also _diffrn_radiation_wavelength.determination.
Examples:
_audit.schema            Custom
       loop_
       _pd_calib_wavelength.diffrn_id
       _pd_calib_wavelength.diffractogram_id
       _pd_calib_wavelength.phase_id
       DIFFRN_EXP_1   DIFFRACTOGRAM_1   NIST_SILICON
       DIFFRN_EXP_1   DIFFRACTOGRAM_1   NIST_LAB6
       DIFFRN_EXP_1   DIFFRACTOGRAM_2   NIST_SILICON
       DIFFRN_EXP_1   DIFFRACTOGRAM_2   NIST_LAB6
_diffrn.id                              DIFFRN_EXP_A
       _pd_calib_wavelength.diffractogram_id   DIFFRACTOGRAM_A
       _pd_calib_wavelength.phase_id           ACME_CORUNDUM
save_PD_CALIB_WAVELENGTH

    _definition.id                PD_CALIB_WAVELENGTH
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2023-01-17
    _description.text
;
    This category allows for linking to the diffractograms and phases used in
    the calibration of the wavelength used directly or indirectly in the
    interpretation of this data set.

    Loops may be used when multiple phases and/or diffractograms are used for
    calibration. In this case, the given wavelength is a best-fit to all phases
    and diffractograms.

    See also _diffrn_radiation_wavelength.determination.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_CALIB_WAVELENGTH

    loop_
      _category_key.name
         '_pd_calib_wavelength.diffractogram_id'
         '_pd_calib_wavelength.diffrn_id'
         '_pd_calib_wavelength.phase_id'

    loop_
      _description_example.case
      _description_example.detail
;
       _audit.schema            Custom

       loop_
       _pd_calib_wavelength.diffrn_id
       _pd_calib_wavelength.diffractogram_id
       _pd_calib_wavelength.phase_id
       DIFFRN_EXP_1   DIFFRACTOGRAM_1   NIST_SILICON
       DIFFRN_EXP_1   DIFFRACTOGRAM_1   NIST_LAB6
       DIFFRN_EXP_1   DIFFRACTOGRAM_2   NIST_SILICON
       DIFFRN_EXP_1   DIFFRACTOGRAM_2   NIST_LAB6
;
;
       The incident wavelength used in the measurement identified by the
       _diffrn.id 'DIFFRN_EXP_1' was refined from two different
       diffractograms with _pd_diffractogram.id values of 'DIFFRACTOGRAM_1'
       and 'DIFFRACTOGRAM_2'. In these diffractograms, the same two phases
       appeared, with _pd_phase.id values of 'NIST_SILICON' and 'NIST_LAB6',
       As more than one diffractogram and phase was used, the wavelength
       is a best-fit over all data. Because information relating to
       more than one diffractogram and phase is collected in a single
       data block, _audit.schema is set to "Custom".
;
;
       _diffrn.id                              DIFFRN_EXP_A
       _pd_calib_wavelength.diffractogram_id   DIFFRACTOGRAM_A
       _pd_calib_wavelength.phase_id           ACME_CORUNDUM
;
;
       The incident wavelength used in the measurement identified by the
       _diffrn.id 'DIFFRN_EXP_A' was refined from a diffractogram with a
       _pd_diffractogram.id value of 'DIFFRACTOGRAM_A'. In this
       diffractogram, a phase with a _pd_phase.id value of 'ACME_CORUNDUM'
       was used to calibrate the wavelength against known unit cell
       parameters.
;

save_
_pd_calib_wavelength.block_id
CIF
A block ID code for a block containing a diffractogram used to calibrate
the wavelength.
The data block containing the diffraction pattern will be identified with a
_pd_block.id code matching the code in _pd_calib_wavelength.block_id.
save_pd_calib_wavelength.block_id

    _definition.id                '_pd_calib_wavelength.block_id'
    _definition.update            2023-01-17
    _description.text
;
    A block ID code for a block containing a diffractogram used to calibrate
    the wavelength.

    The data block containing the diffraction pattern will be identified with a
    _pd_block.id code matching the code in _pd_calib_wavelength.block_id.
;
    _name.category_id             pd_calib_wavelength
    _name.object_id               block_id
    _type.purpose                 Encode
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_
_pd_calib_wavelength.diffractogram_id
CIF
A code which identifies a diffractogram which was used in the calibration of
the wavelength.
save_pd_calib_wavelength.diffractogram_id

    _definition.id                '_pd_calib_wavelength.diffractogram_id'
    _definition.update            2023-01-17
    _description.text
;
    A code which identifies a diffractogram which was used in the calibration of
    the wavelength.
;
    _name.category_id             pd_calib_wavelength
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_
_pd_calib_wavelength.diffrn_id
CIF
A code which identifies the diffraction experiment to which this calibration
belongs.
save_pd_calib_wavelength.diffrn_id

    _definition.id                '_pd_calib_wavelength.diffrn_id'
    _definition.update            2023-01-17
    _description.text
;
    A code which identifies the diffraction experiment to which this calibration
    belongs.
;
    _name.category_id             pd_calib_wavelength
    _name.object_id               diffrn_id
    _name.linked_item_id          '_diffrn.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_
_pd_calib_wavelength.phase_id
CIF
A code which identifies a phase whose cell parameters were used in the
calibration of the wavelength.
save_pd_calib_wavelength.phase_id

    _definition.id                '_pd_calib_wavelength.phase_id'
    _definition.update            2023-01-17
    _description.text
;
    A code which identifies a phase whose cell parameters were used in the
    calibration of the wavelength.
;
    _name.category_id             pd_calib_wavelength
    _name.object_id               phase_id
    _name.linked_item_id          '_pd_phase.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_
_pd_calib_wavelength.special_details
CIF
Description of intensity calibration details that cannot otherwise be
recorded using other PD_CALIB_WAVELENGTH data items
save_pd_calib_wavelength.special_details

    _definition.id                '_pd_calib_wavelength.special_details'
    _definition.update            2023-01-17
    _description.text
;
    Description of intensity calibration details that cannot otherwise be
    recorded using other PD_CALIB_WAVELENGTH data items
;
    _name.category_id             pd_calib_wavelength
    _name.object_id               special_details
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_
PD_CHAR
CIF
This section contains experimental (non-diffraction) information relevant to
the chemical and physical nature of the material from which the sample is
drawn.
'Specimen', 'sample', and 'material' have specific meanings, and sometimes
cannot be specifically deliniated. The 'specimen' is the artefact placed
into the beam from which the diffraction measurement is taken, and is
described in PD_SPEC. The specimen is made from the 'sample', which can have
information is specified in PD_PREP. The sample is drawn from a 'material',
which may exist in an actual or idealised sense, which can have information
is specified in PD_CHAR. For example: the material might be BaTiO3, the
sample might be a specific batch from a specific manufacturer, and the
specimen is the material taken from the bottle and placed in the instrument.
save_PD_CHAR

    _definition.id                PD_CHAR
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2014-06-20
    _description.text
;
    This section contains experimental (non-diffraction) information relevant to
    the chemical and physical nature of the material from which the sample is
    drawn.

    'Specimen', 'sample', and 'material' have specific meanings, and sometimes
    cannot be specifically deliniated. The 'specimen' is the artefact placed
    into the beam from which the diffraction measurement is taken, and is
    described in PD_SPEC. The specimen is made from the 'sample', which can have
    information is specified in PD_PREP. The sample is drawn from a 'material',
    which may exist in an actual or idealised sense, which can have information
    is specified in PD_CHAR. For example: the material might be BaTiO3, the
    sample might be a specific batch from a specific manufacturer, and the
    specimen is the material taken from the bottle and placed in the instrument.

;
    _name.category_id             PD_GROUP
    _name.object_id               PD_CHAR

save_
_pd_char.atten_coef_mu_calc
CIF
The calculated linear attenuation coefficient, , in units
of inverse millimetres, also known as the linear absorption
coefficient. The value is obtained from the atomic content of
each of the phases in the material, the average density
(allowing for packing density), and the radiation wavelength.
Note that _pd_char.atten_coef_mu_calc will differ from the value
based on phase quantities and _exptl_absorpt.coefficient_mu for
each phase if the packing density is not unity.
Also known as: _pd_char_atten_coef_mu_calc
save_pd_char.atten_coef_mu_calc

    _definition.id                '_pd_char.atten_coef_mu_calc'
    _alias.definition_id          '_pd_char_atten_coef_mu_calc'
    _definition.update            2023-01-22
    _description.text
;
    The calculated linear attenuation coefficient, \m, in units
    of inverse millimetres, also known as the linear absorption
    coefficient. The value is obtained from the atomic content of
    each of the phases in the material, the average density
    (allowing for packing density), and the radiation wavelength.
    Note that _pd_char.atten_coef_mu_calc will differ from the value
    based on phase quantities and _exptl_absorpt.coefficient_mu for
    each phase if the packing density is not unity.
;
    _name.category_id             pd_char
    _name.object_id               atten_coef_mu_calc
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   reciprocal_millimetres

save_
_pd_char.atten_coef_mu_calc_su
CIF
Standard uncertainty of _pd_char.atten_coef_mu_calc.
save_pd_char.atten_coef_mu_calc_su

    _definition.id                '_pd_char.atten_coef_mu_calc_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_char.atten_coef_mu_calc.
;
    _name.category_id             pd_char
    _name.object_id               atten_coef_mu_calc_su
    _name.linked_item_id          '_pd_char.atten_coef_mu_calc'
    _units.code                   reciprocal_millimetres

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_char.atten_coef_mu_obs
CIF
The observed linear attenuation coefficient, , in units
of inverse millimetres, also known as the linear absorption
coefficient. The value is determined by a transmission
measurement.
Also known as: _pd_char_atten_coef_mu_obs
save_pd_char.atten_coef_mu_obs

    _definition.id                '_pd_char.atten_coef_mu_obs'
    _alias.definition_id          '_pd_char_atten_coef_mu_obs'
    _definition.update            2022-10-11
    _description.text
;
    The observed linear attenuation coefficient, \m, in units
    of inverse millimetres, also known as the linear absorption
    coefficient. The value is determined by a transmission
    measurement.
;
    _name.category_id             pd_char
    _name.object_id               atten_coef_mu_obs
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   reciprocal_millimetres

save_
_pd_char.atten_coef_mu_obs_su
CIF
Standard uncertainty of _pd_char.atten_coef_mu_obs.
save_pd_char.atten_coef_mu_obs_su

    _definition.id                '_pd_char.atten_coef_mu_obs_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_char.atten_coef_mu_obs.
;
    _name.category_id             pd_char
    _name.object_id               atten_coef_mu_obs_su
    _name.linked_item_id          '_pd_char.atten_coef_mu_obs'
    _units.code                   reciprocal_millimetres

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_char.colour
CIF
The colour of the material used for the measurement.
To facilitate more standardized use of names, the
following guidelines for colour naming developed by
Peter Bayliss for the International Centre for
Diffraction Data (ICDD) should be followed. Note that
combinations of descriptors are separated by an
underscore.
Allowed colours are:
colourless, white, black, gray, brown, red, pink,
orange, yellow, green, blue, violet.
Colours may be modified using prefixes of:
light, dark, whitish, blackish, grayish, brownish,
reddish, pinkish, orangish, yellowish, greenish, bluish.
Intermediate hues may be indicated with two colours:
e.g. blue_green or bluish_green.
For metallic materials, the term metallic may be added:
e.g. reddish_orange_metallic for copper.
The ICDD standard allows commas to be used for minerals
that occur with ranges of colours; however this usage is
not appropriate for the description of a single sample.
Also known as: _pd_char_colour
Examples:
dark_green
orange_red
brownish_red
yellow_metallic
save_pd_char.colour

    _definition.id                '_pd_char.colour'
    _alias.definition_id          '_pd_char_colour'
    _definition.update            2014-06-20
    _description.text
;
    The colour of the material used for the measurement.
    To facilitate more standardized use of names, the
    following guidelines for colour naming developed by
    Peter Bayliss for the International Centre for
    Diffraction Data (ICDD) should be followed. Note that
    combinations of descriptors are separated by an
    underscore.

    Allowed colours are:
      colourless, white, black, gray, brown, red, pink,
      orange, yellow, green, blue, violet.

    Colours may be modified using prefixes of:
      light, dark, whitish, blackish, grayish, brownish,
      reddish, pinkish, orangish, yellowish, greenish, bluish.

    Intermediate hues may be indicated with two colours:
    e.g. blue_green or bluish_green.

    For metallic materials, the term metallic may be added:
    e.g. reddish_orange_metallic for copper.

    The ICDD standard allows commas to be used for minerals
    that occur with ranges of colours; however this usage is
    not appropriate for the description of a single sample.
;
    _name.category_id             pd_char
    _name.object_id               colour
    _type.purpose                 Encode
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

    loop_
      _description_example.case
         dark_green
         orange_red
         brownish_red
         yellow_metallic

save_
_pd_char.mass_atten_coef_mu_calc
CIF
The calculated mass attenuation coefficient, ^*^, in units of square
millimetres per gram, also known as the mass absorption coefficient. The
calculated ^*^ will be obtained from the atomic content of each phase and
the radiation wavelength.
save_pd_char.mass_atten_coef_mu_calc

    _definition.id                '_pd_char.mass_atten_coef_mu_calc'
    _definition.update            2022-10-11
    _description.text
;
    The calculated mass attenuation coefficient, \m^*^, in units of square
    millimetres per gram, also known as the mass absorption coefficient. The
    calculated \m^*^ will be obtained from the atomic content of each phase and
    the radiation wavelength.
;
    _name.category_id             pd_char
    _name.object_id               mass_atten_coef_mu_calc
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres_squared_per_gram

save_
_pd_char.mass_atten_coef_mu_calc_su
CIF
Standard uncertainty of _pd_char.mass_atten_coef_mu_calc.
save_pd_char.mass_atten_coef_mu_calc_su

    _definition.id                '_pd_char.mass_atten_coef_mu_calc_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_char.mass_atten_coef_mu_calc.
;
    _name.category_id             pd_char
    _name.object_id               mass_atten_coef_mu_calc_su
    _name.linked_item_id          '_pd_char.mass_atten_coef_mu_calc'
    _units.code                   millimetres_squared_per_gram

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_char.mass_atten_coef_mu_meas
CIF
The measured mass attenuation coefficient, ^*^, in units of square
millimetres per gram, also known as the mass absorption coefficient. The
measured ^*^ will be normally be determined by a transmission measurement
coupled with a density measurement.
save_pd_char.mass_atten_coef_mu_meas

    _definition.id                '_pd_char.mass_atten_coef_mu_meas'
    _definition.update            2023-01-16
    _description.text
;
    The measured mass attenuation coefficient, \m^*^, in units of square
    millimetres per gram, also known as the mass absorption coefficient. The
    measured \m^*^ will be normally be determined by a transmission measurement
    coupled with a density measurement.
;
    _name.category_id             pd_char
    _name.object_id               mass_atten_coef_mu_meas
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres_squared_per_gram

save_
_pd_char.mass_atten_coef_mu_meas_su
CIF
Standard uncertainty of _pd_char.mass_atten_coef_mu_meas.
save_pd_char.mass_atten_coef_mu_meas_su

    _definition.id                '_pd_char.mass_atten_coef_mu_meas_su'
    _definition.update            2023-01-16
    _description.text
;
    Standard uncertainty of _pd_char.mass_atten_coef_mu_meas.
;
    _name.category_id             pd_char
    _name.object_id               mass_atten_coef_mu_meas_su
    _name.linked_item_id          '_pd_char.mass_atten_coef_mu_meas'
    _units.code                   millimetres_squared_per_gram

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_char.particle_morphology
CIF
A description of the sample morphology and estimates for
particle sizes (before grinding/sieving, if noted by
_pd_spec.preparation). Include the method used for
these estimates (SEM, visual estimate etc.).
Also known as: _pd_char_particle_morphology
save_pd_char.particle_morphology

    _definition.id                '_pd_char.particle_morphology'
    _alias.definition_id          '_pd_char_particle_morphology'
    _definition.update            2014-06-20
    _description.text
;
    A description of the sample morphology and estimates for
    particle sizes (before grinding/sieving, if noted by
    _pd_spec.preparation). Include the method used for
    these estimates (SEM, visual estimate etc.).
;
    _name.category_id             pd_char
    _name.object_id               particle_morphology
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_
_pd_char.special_details
CIF
Additional characterization information relevant to the sample
or documentation of non-routine processing steps used
for characterization.
Also known as: _pd_char_special_details
save_pd_char.special_details

    _definition.id                '_pd_char.special_details'
    _alias.definition_id          '_pd_char_special_details'
    _definition.update            2014-06-20
    _description.text
;
    Additional characterization information relevant to the sample
    or documentation of non-routine processing steps used
    for characterization.
;
    _name.category_id             pd_char
    _name.object_id               special_details
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_
PD_DATA
CIF
The PD_DATA category is a "container" category that is defined
in order to allow raw, processed, and calculated data points
in a diffraction data set to be optionally tabulated together.
As PD_CALC, PD_MEAS, and PD_PROC are all subcategories of this
category, the various items belonging to those categories may
be looped together or separately, as desired.
Examples:
loop_
         _pd_data.point_id
         _pd_meas.2theta_scan
         _pd_meas.intensity_total
         _pd_calc.intensity_total
         _pd_proc.intensity_bkg_calc
         1   5.001   43.364   25.994961   25.994961
         2   5.004   38.007   26.200290   26.200290
         3   5.007   38.318   26.404083   26.404083
         4   5.010   41.877   26.606346   26.606346
         #further data points follow
loop_
         _pd_data.point_id
         _pd_meas.time_of_flight
         _pd_proc.d_spacing
         _pd_proc.intensity_total
         _pd_proc_ls.weight
         _pd_calc.intensity_total
         _pd_proc.intensity_bkg_calc
         0   1110.30100   1.489225   0.60008   6528.86960   0.553025   0.504217
         1   1114.74220   1.495170   0.63531   6316.37917   0.571286   0.504020
         2   1119.20117   1.501138   0.64690   6107.85715   0.593895   0.503826
         3   1123.67798   1.507131   0.65580   6162.14696   0.620014   0.503635
         4   1128.17269   1.513147   0.69097   5674.48379   0.647871   0.503449
         #further data points follow
loop_
         _pd_data.point_id
         _pd_meas.2theta_scan
         _pd_proc.2theta_corrected
         _pd_meas.intensity_total
         _pd_calc.intensity_total
         0   3.99875   3.907132   1061.8   1076.653
         1   4.03625   3.944633   1053.9   1074.628
         2   4.07375   3.982134   1060.2   1072.667
         3   4.11125   4.019635   1017.3   1070.768
         #further data points follow
loop_
         _pd_data.point_id
         _pd_meas.2theta_scan
         _pd_meas.counts_total
         1   4.03   154
         2   4.09   140
         3   4.15   134
         4   4.21   171
         #further data points follow
save_PD_DATA

    _definition.id                PD_DATA
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2022-10-11
    _description.text
;
    The PD_DATA category is a "container" category that is defined
    in order to allow raw, processed, and calculated data points
    in a diffraction data set to be optionally tabulated together.
    As PD_CALC, PD_MEAS, and PD_PROC are all subcategories of this
    category, the various items belonging to those categories may
    be looped together or separately, as desired.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_DATA

    loop_
      _category_key.name
         '_pd_data.point_id'
         '_pd_data.diffractogram_id'

    loop_
      _description_example.case
      _description_example.detail
;
         loop_
         _pd_data.point_id
         _pd_meas.2theta_scan
         _pd_meas.intensity_total
         _pd_calc.intensity_total
         _pd_proc.intensity_bkg_calc
         1   5.001   43.364   25.994961   25.994961
         2   5.004   38.007   26.200290   26.200290
         3   5.007   38.318   26.404083   26.404083
         4   5.010   41.877   26.606346   26.606346
         #further data points follow
;
;
         Tabulation of diffraction data consisting of measured and calculated
         data. The measured diffraction angle and measured intensity are given.
         The calculated diffraction pattern intensity, including background, is
         given, and finally, the calculated background is listed.

         The category key value associated with _pd_data.point_id is given
         with every data point. In the usual case that only one diffractogram
         is present in the data block, the category key value associated with
         _pd_data.diffractogram_id would be taken from the value associated
         with the data name _pd_diffractogram.id given in that data block.
;
;
         loop_
         _pd_data.point_id
         _pd_meas.time_of_flight
         _pd_proc.d_spacing
         _pd_proc.intensity_total
         _pd_proc_ls.weight
         _pd_calc.intensity_total
         _pd_proc.intensity_bkg_calc
         0   1110.30100   1.489225   0.60008   6528.86960   0.553025   0.504217
         1   1114.74220   1.495170   0.63531   6316.37917   0.571286   0.504020
         2   1119.20117   1.501138   0.64690   6107.85715   0.593895   0.503826
         3   1123.67798   1.507131   0.65580   6162.14696   0.620014   0.503635
         4   1128.17269   1.513147   0.69097   5674.48379   0.647871   0.503449
         #further data points follow
;
;
         Tabulation of diffraction data consisting of measured, processed, and
         calculated data. The measured time-of-flight is given along with the
         corresponding d-values; The parameters for this conversion may be
         given elsewhere using PD_CALIB_D_TO_TOF data items. The measured
         intensity is not given, only the processed intensity is listed. The
         weighting associated with each data point in the diffraction pattern
         modelling process is given, along with the calculated intensity and
         background.

         The category key value associated with _pd_data.point_id is given
         with every data point. In the usual case that only one diffractogram
         is present in the data block, the category key value associated with
         _pd_data.diffractogram_id would be taken from the value associated
         with the data name _pd_diffractogram.id given in that data block.
;
;
         loop_
         _pd_data.point_id
         _pd_meas.2theta_scan
         _pd_proc.2theta_corrected
         _pd_meas.intensity_total
         _pd_calc.intensity_total
         0   3.99875   3.907132   1061.8   1076.653
         1   4.03625   3.944633   1053.9   1074.628
         2   4.07375   3.982134   1060.2   1072.667
         3   4.11125   4.019635   1017.3   1070.768
         #further data points follow
;
;
         Tabulation of diffraction data consisting of measured, processed, and
         calculated data. The measured diffraction angle is given, along with
         diffraction angles corrected for any instrument alignment or
         specimen displacement. Finally, the measured intensity and intensity
         calculated from a model are given. The two intensities include
         background and are on the same scale.

         The category key value associated with _pd_data.point_id is given
         with every data point. In the usual case that only one diffractogram
         is present in the data block, the category key value associated with
         _pd_data.diffractogram_id would be taken from the value associated
         with the data name _pd_diffractogram.id given in that data block.
;
;
         loop_
         _pd_data.point_id
         _pd_meas.2theta_scan
         _pd_meas.counts_total
         1   4.03   154
         2   4.09   140
         3   4.15   134
         4   4.21   171
         #further data points follow
;
;
         Tabulation of diffraction data consisting only of measured data. The
         intensity is measured in counts, including background. The
         X-coordinate is 2\\q degrees as given by the diffractometer.

         The category key value associated with _pd_data.point_id is given
         with every data point. In the usual case that only one diffractogram
         is present in the data block, the category key value associated with
         _pd_data.diffractogram_id would be taken from the value associated
         with the data name _pd_diffractogram.id given in that data block.
;

save_
_pd_data.diffractogram_id
CIF
Label identifying the diffraction measurement that the
data tabulated in the PD_DATA category belong to. This
may be omitted in the usual case that only one diffraction
measurement is present in a data block.
save_pd_data.diffractogram_id

    _definition.id                '_pd_data.diffractogram_id'
    _definition.update            2022-12-16
    _description.text
;
    Label identifying the diffraction measurement that the
    data tabulated in the PD_DATA category belong to. This
    may be omitted in the usual case that only one diffraction
    measurement is present in a data block.
;
    _name.category_id             pd_data
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_
_pd_data.point_id
CIF
Arbitrary label identifying an entry in the table of
diffractogram intensity values. This should be used in
preference to the pd_calc/pd_calc_component/pd_meas/pd_proc
point_id data items whenever data items from more than
one of the pd_calc/pd_calc_component/pd_proc/pd_meas
categories are looped together.
Also known as: _pd_data_point_id
save_pd_data.point_id

    _definition.id                '_pd_data.point_id'
    _alias.definition_id          '_pd_data_point_id'
    _definition.update            2014-06-20
    _description.text
;
    Arbitrary label identifying an entry in the table of
    diffractogram intensity values. This should be used in
    preference to the pd_calc/pd_calc_component/pd_meas/pd_proc
    point_id data items whenever data items from more than
    one of the pd_calc/pd_calc_component/pd_proc/pd_meas
    categories are looped together.
;
    _name.category_id             pd_data
    _name.object_id               point_id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_
PD_CALC
CIF
This section is used for storing a computed diffractogram trace.
This may be a simulated powder pattern for a material from a
program such as LAZY/PULVERIX or the computed intensities from a
Rietveld refinement.
save_PD_CALC

    _definition.id                PD_CALC
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2022-10-11
    _description.text
;
    This section is used for storing a computed diffractogram trace.
    This may be a simulated powder pattern for a material from a
    program such as LAZY/PULVERIX or the computed intensities from a
    Rietveld refinement.
;
    _name.category_id             PD_DATA
    _name.object_id               PD_CALC

    loop_
      _category_key.name
         '_pd_calc.point_id'
         '_pd_calc.diffractogram_id'

save_
_pd_calc.component_intensity_net_list
CIF
List of intensity values for the contributions of an
arbitrary number of individual phases to a computed
diffractogram for each data point. Values are listed
in the order given by _pd_calc_overall.component_presentation_order.
Values should be computed at the same locations as the
processed diffractogram, and thus the numbers of points
will be defined by _pd_proc.number_of_points. Point
positions may be defined using _pd_proc.2theta_range_*,
_pd_proc.2theta_corrected, _pd_proc.d_spacing, or other
appropriate x-coordinates.
Use _pd_calc.component_intensity_net_list if the computed
component contribution diffraction patterns do not
include background or normalization corrections and thus
are specified on the same scale as the
_pd_proc.intensity_net values.
_pd_calc.component_intensity_*_list should be looped with
either _pd_proc.intensity_net, _pd_meas.counts_*, and/or
_pd_meas.intensity_*.
save_pd_calc.component_intensity_net_list

    _definition.id                '_pd_calc.component_intensity_net_list'
    _definition.update            2022-12-04
    _description.text
;
    List of intensity values for the contributions of an
    arbitrary number of individual phases to a computed
    diffractogram for each data point. Values are listed
    in the order given by _pd_calc_overall.component_presentation_order.
    Values should be computed at the same locations as the
    processed diffractogram, and thus the numbers of points
    will be defined by _pd_proc.number_of_points. Point
    positions may be defined using _pd_proc.2theta_range_*,
    _pd_proc.2theta_corrected, _pd_proc.d_spacing, or other
    appropriate x-coordinates.

    Use _pd_calc.component_intensity_net_list if the computed
    component contribution diffraction patterns do not
    include background or normalization corrections and thus
    are specified on the same scale as the
    _pd_proc.intensity_net values.

    _pd_calc.component_intensity_*_list should be looped with
    either _pd_proc.intensity_net, _pd_meas.counts_*, and/or
    _pd_meas.intensity_*.
;
    _name.category_id             pd_calc
    _name.object_id               component_intensity_net_list
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Array
    _type.dimension               '[]'
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_
_pd_calc.component_intensity_total_list
CIF
List of intensity values for the contributions of an
arbitrary number of individual phases to a computed
diffractogram at each data point. Values are listed
in the order given by _pd_calc_overall.component_presentation_order.
Values should be computed at the same locations as the
processed diffractogram, and thus the numbers of points
will be defined by _pd_proc.number_of_points. Point
positions may be defined using _pd_proc.2theta_range_*,
_pd_proc.2theta_corrected, _pd_proc.d_spacing, or other
appropriate x-coordinates.
Use _pd_calc.component_intensity_total_list if the computed
component contribution diffraction patterns include background
or normalization corrections (or both), and thus are specified
on the same scale as the observed intensities (_pd_meas.counts_*
or _pd_meas.intensity_*).
_pd_calc.component_intensity_*_list should be looped with
either _pd_proc.intensity_net, _pd_meas.counts_*, and/or
_pd_meas.intensity_*.
save_pd_calc.component_intensity_total_list

    _definition.id                '_pd_calc.component_intensity_total_list'
    _definition.update            2022-10-12
    _description.text
;
    List of intensity values for the contributions of an
    arbitrary number of individual phases to a computed
    diffractogram at each data point. Values are listed
    in the order given by _pd_calc_overall.component_presentation_order.
    Values should be computed at the same locations as the
    processed diffractogram, and thus the numbers of points
    will be defined by _pd_proc.number_of_points. Point
    positions may be defined using _pd_proc.2theta_range_*,
    _pd_proc.2theta_corrected, _pd_proc.d_spacing, or other
    appropriate x-coordinates.

    Use _pd_calc.component_intensity_total_list if the computed
    component contribution diffraction patterns include background
    or normalization corrections (or both), and thus are specified
    on the same scale as the observed intensities (_pd_meas.counts_*
    or _pd_meas.intensity_*).

    _pd_calc.component_intensity_*_list should be looped with
    either _pd_proc.intensity_net, _pd_meas.counts_*, and/or
    _pd_meas.intensity_*.
;
    _name.category_id             pd_calc
    _name.object_id               component_intensity_total_list
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Array
    _type.dimension               '[]'
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_
_pd_calc.diffractogram_id
CIF
Label identifying the calculated diffractogram that the
calculated data belong to. This may be omitted in the usual
case that only one calculation is present in a data block.
save_pd_calc.diffractogram_id

    _definition.id                '_pd_calc.diffractogram_id'
    _definition.update            2022-10-11
    _description.text
;
    Label identifying the calculated diffractogram that the
    calculated data belong to. This may be omitted in the usual
    case that only one calculation is present in a data block.
;
    _name.category_id             pd_calc
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_
_pd_calc.intensity_net
CIF
Intensity values for a computed diffractogram at
each data point. Values should be computed at the
same locations as the processed diffractogram, and thus
the numbers of points will be defined by
_pd_proc.number_of_points and point positions may
be defined using _pd_proc.2theta_range_* or
_pd_proc.2theta_corrected.
Use _pd_calc.intensity_net if the computed diffractogram
does not contain background or normalization corrections
and thus is specified on the same scale as the
_pd_proc.intensity_net values.
If an observed pattern is included, _pd_calc.intensity_*
should be looped with either _pd_proc.intensity_net,
_pd_meas.counts_* or _pd_meas.intensity_*.
Also known as: _pd_calc_intensity_net
save_pd_calc.intensity_net

    _definition.id                '_pd_calc.intensity_net'
    _alias.definition_id          '_pd_calc_intensity_net'
    _definition.update            2022-12-04
    _description.text
;
    Intensity values for a computed diffractogram at
    each data point. Values should be computed at the
    same locations as the processed diffractogram, and thus
    the numbers of points will be defined by
    _pd_proc.number_of_points and point positions may
    be defined using _pd_proc.2theta_range_* or
    _pd_proc.2theta_corrected.

    Use _pd_calc.intensity_net if the computed diffractogram
    does not contain background or normalization corrections
    and thus is specified on the same scale as the
    _pd_proc.intensity_net values.

    If an observed pattern is included, _pd_calc.intensity_*
    should be looped with either _pd_proc.intensity_net,
    _pd_meas.counts_* or _pd_meas.intensity_*.
;
    _name.category_id             pd_calc
    _name.object_id               intensity_net
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none
    _method.purpose               Evaluation
    _method.expression
;
    t = 0
    loop pcc as pd_calc_component {
        t += pcc.intensity_net
    }
    pd_calc.intensity_net = t
;

save_
_pd_calc.intensity_total
CIF
Intensity values for a computed diffractogram at
each data point. Values should be computed at the
same locations as the processed diffractogram, and thus
the numbers of points will be defined by
_pd_proc.number_of_points and point positions may
be defined using _pd_proc.2theta_range_* or
_pd_proc.2theta_corrected.
Use _pd_calc.intensity_total if the computed diffraction
pattern includes background or normalization corrections
(or both) and thus is specified on the same scale as the
observed intensities (_pd_meas.counts_* or _pd_meas.intensity_*).
If an observed pattern is included, _pd_calc.intensity_*
should be looped with either _pd_proc.intensity_net,
_pd_meas.counts_* or _pd_meas.intensity_*.
Also known as: _pd_calc_intensity_total
save_pd_calc.intensity_total

    _definition.id                '_pd_calc.intensity_total'
    _alias.definition_id          '_pd_calc_intensity_total'
    _definition.update            2022-12-04
    _description.text
;
    Intensity values for a computed diffractogram at
    each data point. Values should be computed at the
    same locations as the processed diffractogram, and thus
    the numbers of points will be defined by
    _pd_proc.number_of_points and point positions may
    be defined using _pd_proc.2theta_range_* or
    _pd_proc.2theta_corrected.

    Use _pd_calc.intensity_total if the computed diffraction
    pattern includes background or normalization corrections
    (or both) and thus is specified on the same scale as the
    observed intensities (_pd_meas.counts_* or _pd_meas.intensity_*).
    If an observed pattern is included, _pd_calc.intensity_*
    should be looped with either _pd_proc.intensity_net,
    _pd_meas.counts_* or _pd_meas.intensity_*.
;
    _name.category_id             pd_calc
    _name.object_id               intensity_total
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none
    _method.purpose               Evaluation
    _method.expression
;
    t = pd_proc.intensity_bkg_calc
    loop pcc as pd_calc_component {
        t += pcc.intensity_total - pd_proc.intensity_bkg_calc
    }
    pd_calc.intensity_total = t
;

save_
_pd_calc.point_id
CIF
Arbitrary label identifying a calculated data point. Used to
identify a specific entry in a list of values forming the
calculated diffractogram. The role of this identifier may
be adopted by _pd_data.point_id if measured, processed, and/or
calculated intensity values are combined in a single list.
Also known as: _pd_calc_point_id
save_pd_calc.point_id

    _definition.id                '_pd_calc.point_id'
    _alias.definition_id          '_pd_calc_point_id'
    _definition.update            2022-12-04
    _description.text
;
    Arbitrary label identifying a calculated data point. Used to
    identify a specific entry in a list of values forming the
    calculated diffractogram. The role of this identifier may
    be adopted by _pd_data.point_id if measured, processed, and/or
    calculated intensity values are combined in a single list.
;
    _name.category_id             pd_calc
    _name.object_id               point_id
    _name.linked_item_id          '_pd_data.point_id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_
PD_MEAS
CIF
This section contains the measured diffractogram prior to
processing and application of correction terms. While additional
information may be added to the CIF as data are processed and
transported between laboratories (possibly with the addition of
a new _pd_block.id entry), the information in this section of
the CIF will rarely be changed once data collection is complete.
Where possible, measurements in this section should have no
post-collection processing applied (normalizations, corrections,
smoothing, zero-offset corrections etc.). Such corrected
measurements should be recorded in the PD_PROC section.
Data sets that are measured as counts, where a standard
uncertainty can be considered equivalent to the standard
deviation and where the standard deviation can be estimated
as the square root of the number of counts recorded, should
use the _pd_meas.counts_* fields. All other intensity values
should be recorded using _pd_meas.intensity_*.
save_PD_MEAS

    _definition.id                PD_MEAS
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2022-10-11
    _description.text
;
    This section contains the measured diffractogram prior to
    processing and application of correction terms. While additional
    information may be added to the CIF as data are processed and
    transported between laboratories (possibly with the addition of
    a new _pd_block.id entry), the information in this section of
    the CIF will rarely be changed once data collection is complete.

    Where possible, measurements in this section should have no
    post-collection processing applied (normalizations, corrections,
    smoothing, zero-offset corrections etc.). Such corrected
    measurements should be recorded in the PD_PROC section.

    Data sets that are measured as counts, where a standard
    uncertainty can be considered equivalent to the standard
    deviation and where the standard deviation can be estimated
    as the square root of the number of counts recorded, should
    use the _pd_meas.counts_* fields. All other intensity values
    should be recorded using _pd_meas.intensity_*.
;
    _name.category_id             PD_DATA
    _name.object_id               PD_MEAS

    loop_
      _category_key.name
         '_pd_meas.point_id'
         '_pd_meas.diffractogram_id'

save_
_pd_instr.dist_spec_vdetc
CIF
Distance from the specimen to the virtual detector (in millimetres).
The virtual detector is point in space at which the detector is
sampling the diffracted radiation from the point of view of the
specimen. eg the specimen-receiving slit distance in a point-detector,
Bragg-Brentano diffractometer. This distance is also referred to as
the 'secondary radius', or the 'diffracted beam radius'.
Where the specimen-detector distance is difficult to define, for example,
for a large, flat, area detector, the distance refers to the closest
approach of the detector to the specimen.
See the discussion on 'detector circle' or 'goniometer circle' in
International Tables Vol H, S2.1.4.1 for further information.
save_pd_instr.dist_spec_vdetc

    _definition.id                '_pd_instr.dist_spec_vdetc'
    _definition.update            2022-12-04
    _description.text
;
    Distance from the specimen to the virtual detector (in millimetres).
    The virtual detector is point in space at which the detector is
    sampling the diffracted radiation from the point of view of the
    specimen. eg the specimen-receiving slit distance in a point-detector,
    Bragg-Brentano diffractometer. This distance is also referred to as
    the 'secondary radius', or the 'diffracted beam radius'.

    Where the specimen-detector distance is difficult to define, for example,
    for a large, flat, area detector, the distance refers to the closest
    approach of the detector to the specimen.

    See the discussion on 'detector circle' or 'goniometer circle' in
    International Tables Vol H, S2.1.4.1 for further information.
;
    _name.category_id             pd_meas
    _name.object_id               dist_spec_vdetc
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_
_pd_instr.dist_vsrc_spec
CIF
Distance from the virtual source to the specimen (in millimetres).
The virtual source is point in space from which the incident radiation
can be said to be coming from from the point of view of the specimen.
This distance is also referred to as the 'primary radius', or the
'incident beam radius'.
See the discussion on 'detector circle' or 'goniometer circle' in
International Tables Vol H, S2.1.4.1 for further information.
save_pd_instr.dist_vsrc_spec

    _definition.id                '_pd_instr.dist_vsrc_spec'
    _definition.update            2022-12-04
    _description.text
;
    Distance from the virtual source to the specimen (in millimetres).
    The virtual source is point in space from which the incident radiation
    can be said to be coming from from the point of view of the specimen.
    This distance is also referred to as the 'primary radius', or the
    'incident beam radius'.

    See the discussion on 'detector circle' or 'goniometer circle' in
    International Tables Vol H, S2.1.4.1 for further information.
;
    _name.category_id             pd_meas
    _name.object_id               dist_vsrc_spec
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_
_pd_instr.var_illum_len
CIF
Length of the specimen that is illuminated by the radiation
source (in millimetres) for instruments where
the illumination length varies with 2 (fixed
divergence slits). The _pd_instr.var_illum_len
values should be included in the same loop as the
intensity measurements (_pd_meas.* items).
See _pd_instr.cons_illum_len for instruments where
the divergence slit is -compensated to yield a
constant illumination length.
Also known as: _pd_instr_var_illum_len
save_pd_instr.var_illum_len

    _definition.id                '_pd_instr.var_illum_len'
    _alias.definition_id          '_pd_instr_var_illum_len'
    _definition.update            2016-10-20
    _description.text
;
    Length of the specimen that is illuminated by the radiation
    source (in millimetres) for instruments where
    the illumination length varies with 2\q (fixed
    divergence slits). The _pd_instr.var_illum_len
    values should be included in the same loop as the
    intensity measurements (_pd_meas.* items).

    See _pd_instr.cons_illum_len for instruments where
    the divergence slit is \q-compensated to yield a
    constant illumination length.
;
    _name.category_id             pd_meas
    _name.object_id               var_illum_len
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_
_pd_meas.2theta_scan
CIF
2 diffraction angle (in degrees) for intensity
points measured in a scanning method. The scan method used
(e.g. continuous or step scan) should be specified in
the item _pd_meas.scan_method. For fixed 2 (white-beam)
experiments, use _pd_meas.2theta_fixed. In the case of
continuous-scan data sets, the 2 value should be the
value at the midpoint of the counting period. Associated
with each _pd_meas.2theta_scan value will be
_pd_meas.counts_* items. The 2 values should
not be corrected for nonlinearity,
zero offset etc. Corrected values may be specified
using _pd_proc.2theta_corrected.
Note that for data sets collected with constant step size,
_pd_meas.2theta_range_* (min, max and inc) may be used
instead of _pd_meas.2theta_scan. _pd_meas.2theta_angle was
originally a distinct but cognate definition and should not be
used in new files.
save_pd_meas.2theta_scan

    _definition.id                '_pd_meas.2theta_scan'

    loop_
      _alias.definition_id
         '_pd_meas_2theta_scan'
         '_pd_meas_angle_2theta'

    _definition.update            2022-10-11
    _description.text
;
    2\q diffraction angle (in degrees) for intensity
    points measured in a scanning method. The scan method used
    (e.g. continuous or step scan) should be specified in
    the item _pd_meas.scan_method. For fixed 2\q (white-beam)
    experiments, use _pd_meas.2theta_fixed. In the case of
    continuous-scan data sets, the 2\q value should be the
    value at the midpoint of the counting period. Associated
    with each _pd_meas.2theta_scan value will be
    _pd_meas.counts_* items. The 2\q values should
    not be corrected for nonlinearity,
    zero offset etc. Corrected values may be specified
    using _pd_proc.2theta_corrected.

    Note that for data sets collected with constant step size,
    _pd_meas.2theta_range_* (min, max and inc) may be used
    instead of _pd_meas.2theta_scan. _pd_meas.2theta_angle was
    originally a distinct but cognate definition and should not be
    used in new files.
;
    _name.category_id             pd_meas
    _name.object_id               2theta_scan
    _type.purpose                 Measurand
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:360.0
    _units.code                   degrees

save_
_pd_meas.2theta_scan_su
CIF
Standard uncertainty of _pd_meas.2theta_scan.
save_pd_meas.2theta_scan_su

    _definition.id                '_pd_meas.2theta_scan_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_meas.2theta_scan.
;
    _name.category_id             pd_meas
    _name.object_id               2theta_scan_su
    _name.linked_item_id          '_pd_meas.2theta_scan'
    _units.code                   degrees

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_meas.counts_background
CIF
Counts recorded at each measurement point as a function of
angle, time, channel, or some other variable (see
_pd_meas.2theta_* etc.). These counts are measured without
a specimen, specimen mounting etc., often referred to
as the instrument background.
Corrections for background, detector dead time etc.
should not have been made to these values. Instead, make the
corrections and record the result using
_pd_proc.intensity_net, _norm, or _total, as appropriate,
for corrected diffractograms.
Note that counts-per-second values should be converted to
total counts. If the counting time varies for different
points, it may be included in the loop using
_pd_meas.step_count_time.
Standard uncertainties should not be quoted for these values.
If the standard uncertainties differ from the square root of
the number of counts, _pd_meas.intensity_* should be used.
Also known as: _pd_meas_counts_background
save_pd_meas.counts_background

    _definition.id                '_pd_meas.counts_background'
    _alias.definition_id          '_pd_meas_counts_background'
    _definition.update            2022-12-30
    _description.text
;
    Counts recorded at each measurement point as a function of
    angle, time, channel, or some other variable (see
    _pd_meas.2theta_* etc.). These counts are measured without
    a specimen, specimen mounting etc., often referred to
    as the instrument background.

    Corrections for background, detector dead time etc.
    should not have been made to these values. Instead, make the
    corrections and record the result using
    _pd_proc.intensity_net, _norm, or _total, as appropriate,
    for corrected diffractograms.

    Note that counts-per-second values should be converted to
    total counts. If the counting time varies for different
    points, it may be included in the loop using
    _pd_meas.step_count_time.

    Standard uncertainties should not be quoted for these values.
    If the standard uncertainties differ from the square root of
    the number of counts, _pd_meas.intensity_* should be used.
;
    _name.category_id             pd_meas
    _name.object_id               counts_background
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Integer
    _enumeration.range            0:
    _units.code                   counts

save_
_pd_meas.counts_container
CIF
Counts recorded at each measurement point as a function of
angle, time, channel, or some other variable (see
_pd_meas.2theta_* etc.). These counts are measured from a
specimen container or mounting without a specimen, includes
background.
Corrections for background, detector dead time etc.
should not have been made to these values. Instead use
_pd_proc.intensity_* for corrected diffractograms.
Note that counts-per-second values should be converted to
total counts. If the counting time varies for different
points, it may be included in the loop using
_pd_meas.step_count_time.
Standard uncertainties should not be quoted for these values.
If the standard uncertainties differ from the square root of
the number of counts, _pd_meas.intensity_* should be used.
Also known as: _pd_meas_counts_container
save_pd_meas.counts_container

    _definition.id                '_pd_meas.counts_container'
    _alias.definition_id          '_pd_meas_counts_container'
    _definition.update            2022-12-04
    _description.text
;
    Counts recorded at each measurement point as a function of
    angle, time, channel, or some other variable (see
    _pd_meas.2theta_* etc.). These counts are measured from a
    specimen container or mounting without a specimen, includes
    background.

    Corrections for background, detector dead time etc.
    should not have been made to these values. Instead use
    _pd_proc.intensity_* for corrected diffractograms.

    Note that counts-per-second values should be converted to
    total counts. If the counting time varies for different
    points, it may be included in the loop using
    _pd_meas.step_count_time.

    Standard uncertainties should not be quoted for these values.
    If the standard uncertainties differ from the square root of
    the number of counts, _pd_meas.intensity_* should be used.
;
    _name.category_id             pd_meas
    _name.object_id               counts_container
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Integer
    _enumeration.range            0:
    _units.code                   counts

save_
_pd_meas.counts_monitor
CIF
Counts recorded at each measurement point as a function of
angle, time, channel, or some other variable (see
_pd_meas.2theta_* etc.). These counts are measured by an
incident-beam monitor to calibrate the flux on the specimen.
Corrections for background, detector dead time etc.
should not have been made to these values. Instead use
_pd_proc.intensity_* for corrected diffractograms.
Note that counts-per-second values should be converted to
total counts. If the counting time varies for different
points, it may be included in the loop using
_pd_meas.step_count_time.
Standard uncertainties should not be quoted for these values.
If the standard uncertainties differ from the square root of
the number of counts, _pd_meas.intensity_* should be used.
Also known as: _pd_meas_counts_monitor
save_pd_meas.counts_monitor

    _definition.id                '_pd_meas.counts_monitor'
    _alias.definition_id          '_pd_meas_counts_monitor'
    _definition.update            2022-12-04
    _description.text
;
    Counts recorded at each measurement point as a function of
    angle, time, channel, or some other variable (see
    _pd_meas.2theta_* etc.). These counts are measured by an
    incident-beam monitor to calibrate the flux on the specimen.

    Corrections for background, detector dead time etc.
    should not have been made to these values. Instead use
    _pd_proc.intensity_* for corrected diffractograms.

    Note that counts-per-second values should be converted to
    total counts. If the counting time varies for different
    points, it may be included in the loop using
    _pd_meas.step_count_time.

    Standard uncertainties should not be quoted for these values.
    If the standard uncertainties differ from the square root of
    the number of counts, _pd_meas.intensity_* should be used.
;
    _name.category_id             pd_meas
    _name.object_id               counts_monitor
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Integer
    _enumeration.range            0:
    _units.code                   counts

save_
_pd_meas.counts_total
CIF
Counts recorded at each measurement point as a function of
angle, time, channel, or some other variable (see
_pd_meas.2theta_* etc.). These counts are measured from the
specimen with background, specimen mounting, and/or container
scattering included.
Corrections for background, detector dead time etc.
should not have been made to these values. Instead use
_pd_proc.intensity_* for corrected diffractograms.
Note that counts-per-second values should be converted to
total counts. If the counting time varies for different
points, it may be included in the loop using
_pd_meas.step_count_time.
Standard uncertainties should not be quoted for these values.
If the standard uncertainties differ from the square root of
the number of counts, _pd_meas.intensity_* should be used.
Also known as: _pd_meas_counts_total
save_pd_meas.counts_total

    _definition.id                '_pd_meas.counts_total'
    _alias.definition_id          '_pd_meas_counts_total'
    _definition.update            2022-12-04
    _description.text
;
    Counts recorded at each measurement point as a function of
    angle, time, channel, or some other variable (see
    _pd_meas.2theta_* etc.). These counts are measured from the
    specimen with background, specimen mounting, and/or container
    scattering included.

    Corrections for background, detector dead time etc.
    should not have been made to these values. Instead use
    _pd_proc.intensity_* for corrected diffractograms.

    Note that counts-per-second values should be converted to
    total counts. If the counting time varies for different
    points, it may be included in the loop using
    _pd_meas.step_count_time.

    Standard uncertainties should not be quoted for these values.
    If the standard uncertainties differ from the square root of
    the number of counts, _pd_meas.intensity_* should be used.
;
    _name.category_id             pd_meas
    _name.object_id               counts_total
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Integer
    _enumeration.range            0:
    _units.code                   counts

save_
_pd_meas.detector_id
CIF
A code or number which identifies the measuring detector or
channel number in a position-sensitive, energy-dispersive
or other multiple-detector instrument.
Calibration information, such as angle offsets or
a calibration function to convert channel numbers
to Q, energy, wavelength, angle etc. should
be described with PD_CALIB values. If
_pd_calibration.conversion_eqn is used, the detector ID's
should be the number to be used in the equation.
Also known as: _pd_meas_detector_id
save_pd_meas.detector_id

    _definition.id                '_pd_meas.detector_id'
    _alias.definition_id          '_pd_meas_detector_id'
    _definition.update            2014-06-20
    _description.text
;
    A code or number which identifies the measuring detector or
    channel number in a position-sensitive, energy-dispersive
    or other multiple-detector instrument.

    Calibration information, such as angle offsets or
    a calibration function to convert channel numbers
    to Q, energy, wavelength, angle etc. should
    be described with PD_CALIB values. If
    _pd_calibration.conversion_eqn is used, the detector ID's
    should be the number to be used in the equation.
;
    _name.category_id             pd_meas
    _name.object_id               detector_id
    _type.purpose                 Encode
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_
_pd_meas.diffractogram_id
CIF
Label identifying the diffraction measurement that the
data tabulated in the PD_MEAS category belong to. This
may be omitted in the usual case that only one diffraction
measurement is present in a data block.
save_pd_meas.diffractogram_id

    _definition.id                '_pd_meas.diffractogram_id'
    _definition.update            2022-10-11
    _description.text
;
    Label identifying the diffraction measurement that the
    data tabulated in the PD_MEAS category belong to. This
    may be omitted in the usual case that only one diffraction
    measurement is present in a data block.
;
    _name.category_id             pd_meas
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_
_pd_meas.intensity_background
CIF
Intensity recorded at each measurement point as a function of
angle, time, channel, or some other variable (see
_pd_meas.2theta_* etc.). These intensities are measured
without a specimen, specimen mounting etc., often
referred to as the instrument background.
Use these entries for measurements where intensity
values are not counts (use _pd_meas.counts_* for event-counting
measurements where the standard uncertainty is
estimated as the square root of the number of counts).
Corrections for background, detector dead time etc.
should not have been made to these values. Instead, make the
corrections and record the result using
_pd_proc.intensity_net, _norm, or _total, as appropriate,
for corrected diffractograms.
_pd_meas.units_of_intensity should be used to specify
the units of the intensity measurements.
Also known as: _pd_meas_intensity_background
save_pd_meas.intensity_background

    _definition.id                '_pd_meas.intensity_background'
    _alias.definition_id          '_pd_meas_intensity_background'
    _definition.update            2022-12-30
    _description.text
;
    Intensity recorded at each measurement point as a function of
    angle, time, channel, or some other variable (see
    _pd_meas.2theta_* etc.). These intensities are measured
    without a specimen, specimen mounting etc., often
    referred to as the instrument background.

    Use these entries for measurements where intensity
    values are not counts (use _pd_meas.counts_* for event-counting
    measurements where the standard uncertainty is
    estimated as the square root of the number of counts).

    Corrections for background, detector dead time etc.
    should not have been made to these values. Instead, make the
    corrections and record the result using
    _pd_proc.intensity_net, _norm, or _total, as appropriate,
    for corrected diffractograms.

    _pd_meas.units_of_intensity should be used to specify
    the units of the intensity measurements.
;
    _name.category_id             pd_meas
    _name.object_id               intensity_background
    _type.purpose                 Measurand
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_
_pd_meas.intensity_background_su
CIF
Standard uncertainty of _pd_meas.intensity_background.
save_pd_meas.intensity_background_su

    _definition.id                '_pd_meas.intensity_background_su'
    _definition.update            2022-09-28
    _description.text
;
    Standard uncertainty of _pd_meas.intensity_background.
;
    _name.category_id             pd_meas
    _name.object_id               intensity_background_su
    _name.linked_item_id          '_pd_meas.intensity_background'
    _units.code                   none

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_meas.intensity_container
CIF
Intensity recorded at each measurement point as a function of
angle, time, channel, or some other variable (see
_pd_meas.2theta_* etc.). These intensities are measured from
the specimen container or mounting without a specimen, includes
background.
Use these entries for measurements where intensity
values are not counts (use _pd_meas.counts_* for event-counting
measurements where the standard uncertainty is
estimated as the square root of the number of counts).
Corrections for background, detector dead time etc.
should not have been made to these values. Instead, make the
corrections and record the result using
_pd_proc.intensity_net, _norm, or _total, as appropriate,
for corrected diffractograms.
_pd_meas.units_of_intensity should be used to specify
the units of the intensity measurements.
Also known as: _pd_meas_intensity_container
save_pd_meas.intensity_container

    _definition.id                '_pd_meas.intensity_container'
    _alias.definition_id          '_pd_meas_intensity_container'
    _definition.update            2022-12-30
    _description.text
;
    Intensity recorded at each measurement point as a function of
    angle, time, channel, or some other variable (see
    _pd_meas.2theta_* etc.). These intensities are measured from
    the specimen container or mounting without a specimen, includes
    background.

    Use these entries for measurements where intensity
    values are not counts (use _pd_meas.counts_* for event-counting
    measurements where the standard uncertainty is
    estimated as the square root of the number of counts).

    Corrections for background, detector dead time etc.
    should not have been made to these values. Instead, make the
    corrections and record the result using
    _pd_proc.intensity_net, _norm, or _total, as appropriate,
    for corrected diffractograms.

    _pd_meas.units_of_intensity should be used to specify
    the units of the intensity measurements.
;
    _name.category_id             pd_meas
    _name.object_id               intensity_container
    _type.purpose                 Measurand
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_
_pd_meas.intensity_container_su
CIF
Standard uncertainty of _pd_meas.intensity_container.
save_pd_meas.intensity_container_su

    _definition.id                '_pd_meas.intensity_container_su'
    _definition.update            2022-09-28
    _description.text
;
    Standard uncertainty of _pd_meas.intensity_container.
;
    _name.category_id             pd_meas
    _name.object_id               intensity_container_su
    _name.linked_item_id          '_pd_meas.intensity_container'
    _units.code                   none

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_meas.intensity_monitor
CIF
Intensity recorded at each measurement point as a function of
angle, time, channel, or some other variable (see
_pd_meas.2theta_* etc.). These intensities are measured by an
incident-beam monitor to calibrate the flux on the specimen.
For a single value used to scale an entire diffractogram, see
_pd_calib_intensity.incident_intensity.
Use these entries for measurements where intensity
values are not counts (use _pd_meas.counts_* for event-counting
measurements where the standard uncertainty is
estimated as the square root of the number of counts).
Corrections for background, detector dead time etc.
should not have been made to these values. Instead, make the
corrections and record the result using
_pd_proc.intensity_net, _norm, or _total, as appropriate,
for corrected diffractograms.
_pd_meas.units_of_intensity should be used to specify
the units of the intensity measurements.
Also known as: _pd_meas_intensity_monitor
save_pd_meas.intensity_monitor

    _definition.id                '_pd_meas.intensity_monitor'
    _alias.definition_id          '_pd_meas_intensity_monitor'
    _definition.update            2023-01-18
    _description.text
;
    Intensity recorded at each measurement point as a function of
    angle, time, channel, or some other variable (see
    _pd_meas.2theta_* etc.). These intensities are measured by an
    incident-beam monitor to calibrate the flux on the specimen.
    For a single value used to scale an entire diffractogram, see
    _pd_calib_intensity.incident_intensity.

    Use these entries for measurements where intensity
    values are not counts (use _pd_meas.counts_* for event-counting
    measurements where the standard uncertainty is
    estimated as the square root of the number of counts).

    Corrections for background, detector dead time etc.
    should not have been made to these values. Instead, make the
    corrections and record the result using
    _pd_proc.intensity_net, _norm, or _total, as appropriate,
    for corrected diffractograms.

    _pd_meas.units_of_intensity should be used to specify
    the units of the intensity measurements.
;
    _name.category_id             pd_meas
    _name.object_id               intensity_monitor
    _type.purpose                 Measurand
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_
_pd_meas.intensity_monitor_su
CIF
Standard uncertainty of _pd_meas.intensity_monitor.
save_pd_meas.intensity_monitor_su

    _definition.id                '_pd_meas.intensity_monitor_su'
    _definition.update            2022-09-28
    _description.text
;
    Standard uncertainty of _pd_meas.intensity_monitor.
;
    _name.category_id             pd_meas
    _name.object_id               intensity_monitor_su
    _name.linked_item_id          '_pd_meas.intensity_monitor'
    _units.code                   none

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_meas.intensity_total
CIF
Intensity recorded at each measurement point as a function of
angle, time, channel, or some other variable (see
_pd_meas.2theta_* etc.). These intensities are measured from
the specimen, with background, specimen mounting, and/or container
scattering included.
Use these entries for measurements where intensity
values are not counts (use _pd_meas.counts_* for event-counting
measurements where the standard uncertainty is
estimated as the square root of the number of counts).
Corrections for background, detector dead time etc.,
should not have been made to these values. Instead use
_pd_proc.intensity_* for corrected diffractograms.
_pd_meas.units_of_intensity should be used to specify
the units of the intensity measurements.
Also known as: _pd_meas_intensity_total
save_pd_meas.intensity_total

    _definition.id                '_pd_meas.intensity_total'
    _alias.definition_id          '_pd_meas_intensity_total'
    _definition.update            2022-12-30
    _description.text
;
    Intensity recorded at each measurement point as a function of
    angle, time, channel, or some other variable (see
    _pd_meas.2theta_* etc.). These intensities are measured from
    the specimen, with background, specimen mounting, and/or container
    scattering included.

    Use these entries for measurements where intensity
    values are not counts (use _pd_meas.counts_* for event-counting
    measurements where the standard uncertainty is
    estimated as the square root of the number of counts).

    Corrections for background, detector dead time etc.,
    should not have been made to these values. Instead use
    _pd_proc.intensity_* for corrected diffractograms.

    _pd_meas.units_of_intensity should be used to specify
    the units of the intensity measurements.
;
    _name.category_id             pd_meas
    _name.object_id               intensity_total
    _type.purpose                 Measurand
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_
_pd_meas.intensity_total_su
CIF
Standard uncertainty of _pd_meas.intensity_total.
save_pd_meas.intensity_total_su

    _definition.id                '_pd_meas.intensity_total_su'
    _definition.update            2022-09-28
    _description.text
;
    Standard uncertainty of _pd_meas.intensity_total.
;
    _name.category_id             pd_meas
    _name.object_id               intensity_total_su
    _name.linked_item_id          '_pd_meas.intensity_total'
    _units.code                   none

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_meas.point_id
CIF
Arbitrary label identifying a measured data point. Used to
identify a specific entry in a list of measured intensities.
The role of this identifier may be adopted by
_pd_data.point_id if measured, processed, and/or calculated
intensity values are combined in a single list.
Also known as: _pd_meas_point_id
save_pd_meas.point_id

    _definition.id                '_pd_meas.point_id'
    _alias.definition_id          '_pd_meas_point_id'
    _definition.update            2022-12-04
    _description.text
;
    Arbitrary label identifying a measured data point. Used to
    identify a specific entry in a list of measured intensities.
    The role of this identifier may be adopted by
    _pd_data.point_id if measured, processed, and/or calculated
    intensity values are combined in a single list.
;
    _name.category_id             pd_meas
    _name.object_id               point_id
    _name.linked_item_id          '_pd_data.point_id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_
_pd_meas.position
CIF
A linear distance in millimetres corresponding to the
location where an intensity measurement is made.
Used for detectors where a distance measurement is made
as a direct observable, such as from a microdensitometer
trace from film or a strip chart recorder. This is an
alternative to _pd_meas.2theta_scan, which should only be
used for instruments that record intensities directly
against 2. For instruments where the position scale
is nonlinear, the data item _pd_meas.detector_id should
be used to record positions.
Calibration information, such as angle offsets or a
function to convert this distance to a 2 angle
or d-space, should be supplied with items from PD_CALIB.
Do not confuse this with the instrument geometry
descriptions given by _pd_instr.dist_*.
Also known as: _pd_meas_position
save_pd_meas.position

    _definition.id                '_pd_meas.position'
    _alias.definition_id          '_pd_meas_position'
    _definition.update            2022-10-11
    _description.text
;
    A linear distance in millimetres corresponding to the
    location where an intensity measurement is made.
    Used for detectors where a distance measurement is made
    as a direct observable, such as from a microdensitometer
    trace from film or a strip chart recorder. This is an
    alternative to _pd_meas.2theta_scan, which should only be
    used for instruments that record intensities directly
    against 2\q. For instruments where the position scale
    is nonlinear, the data item _pd_meas.detector_id should
    be used to record positions.

    Calibration information, such as angle offsets or a
    function to convert this distance to a 2\q angle
    or d-space, should be supplied with items from PD_CALIB.

    Do not confuse this with the instrument geometry
    descriptions given by _pd_instr.dist_*.
;
    _name.category_id             pd_meas
    _name.object_id               position
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   millimetres

save_
_pd_meas.position_su
CIF
Standard uncertainty of _pd_meas.position.
save_pd_meas.position_su

    _definition.id                '_pd_meas.position_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_meas.position.
;
    _name.category_id             pd_meas
    _name.object_id               position_su
    _name.linked_item_id          '_pd_meas.position'
    _units.code                   millimetres

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_meas.step_count_time
CIF
The count time in seconds for each intensity measurement.
Also known as: _pd_meas_step_count_time
save_pd_meas.step_count_time

    _definition.id                '_pd_meas.step_count_time'
    _alias.definition_id          '_pd_meas_step_count_time'
    _definition.update            2023-01-06
    _description.text
;
    The count time in seconds for each intensity measurement.
;
    _name.category_id             pd_meas
    _name.object_id               step_count_time
    _type.purpose                 Measurand
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   seconds

save_
_pd_meas.step_count_time_su
CIF
Standard uncertainty of _pd_meas.step_count_time.
save_pd_meas.step_count_time_su

    _definition.id                '_pd_meas.step_count_time_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_meas.step_count_time.
;
    _name.category_id             pd_meas
    _name.object_id               step_count_time_su
    _name.linked_item_id          '_pd_meas.step_count_time'
    _units.code                   seconds

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_meas.time_of_flight
CIF
Measured time in microseconds for time-of-flight neutron
measurements. Note that the flight distance may be
specified using _pd_instr.dist_* values.
Also known as: _pd_meas_time_of_flight
save_pd_meas.time_of_flight

    _definition.id                '_pd_meas.time_of_flight'
    _alias.definition_id          '_pd_meas_time_of_flight'
    _definition.update            2023-01-06
    _description.text
;
    Measured time in microseconds for time-of-flight neutron
    measurements. Note that the flight distance may be
    specified using _pd_instr.dist_* values.
;
    _name.category_id             pd_meas
    _name.object_id               time_of_flight
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   microseconds

save_
_pd_meas.time_of_flight_su
CIF
Standard uncertainty of _pd_meas.time_of_flight.
save_pd_meas.time_of_flight_su

    _definition.id                '_pd_meas.time_of_flight_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_meas.time_of_flight.
;
    _name.category_id             pd_meas
    _name.object_id               time_of_flight_su
    _name.linked_item_id          '_pd_meas.time_of_flight'
    _units.code                   microseconds

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
PD_PROC
CIF
This section contains the diffraction data set after processing
and application of correction terms. If the data set is
reprocessed, this section may be replaced (with the addition of
a new _pd_block.id entry).
save_PD_PROC

    _definition.id                PD_PROC
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2022-10-11
    _description.text
;
    This section contains the diffraction data set after processing
    and application of correction terms. If the data set is
    reprocessed, this section may be replaced (with the addition of
    a new _pd_block.id entry).
;
    _name.category_id             PD_DATA
    _name.object_id               PD_PROC

    loop_
      _category_key.name
         '_pd_proc.point_id'
         '_pd_proc.diffractogram_id'

save_
_pd_proc.2theta_corrected
CIF
The 2 diffraction angle in degrees of an intensity
measurement where 2 is not constant. Used if
corrections such as for nonlinearity, zero offset etc.
have been applied to the _pd_meas.2theta_* values or if
2 values are computed. If the 2 values
are evenly spaced, _pd_proc.2theta_range_min,
_pd_proc.2theta_range_max and _pd_proc.2theta_range_inc
may be used to specify the 2 values.
Also known as: _pd_proc_2theta_corrected
save_pd_proc.2theta_corrected

    _definition.id                '_pd_proc.2theta_corrected'
    _alias.definition_id          '_pd_proc_2theta_corrected'
    _definition.update            2022-10-11
    _description.text
;
    The 2\q diffraction angle in degrees of an intensity
    measurement where 2\q is not constant. Used if
    corrections such as for nonlinearity, zero offset etc.
    have been applied to the _pd_meas.2theta_* values or if
    2\q values are computed. If the 2\q values
    are evenly spaced, _pd_proc.2theta_range_min,
    _pd_proc.2theta_range_max and _pd_proc.2theta_range_inc
    may be used to specify the 2\q values.
;
    _name.category_id             pd_proc
    _name.object_id               2theta_corrected
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:180.0
    _units.code                   degrees

save_
_pd_proc.2theta_corrected_su
CIF
Standard uncertainty of _pd_proc.2theta_corrected.
save_pd_proc.2theta_corrected_su

    _definition.id                '_pd_proc.2theta_corrected_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_proc.2theta_corrected.
;
    _name.category_id             pd_proc
    _name.object_id               2theta_corrected_su
    _name.linked_item_id          '_pd_proc.2theta_corrected'
    _units.code                   degrees

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_proc.d_spacing
CIF
d-spacing corresponding to an intensity point
from Bragg's law, d = /(2 sin), in units of angstroms.
Also known as: _pd_proc_d_spacing
save_pd_proc.d_spacing

    _definition.id                '_pd_proc.d_spacing'
    _alias.definition_id          '_pd_proc_d_spacing'
    _definition.update            2022-10-11
    _description.text
;
    d-spacing corresponding to an intensity point
    from Bragg's law, d = \l/(2 sin\q), in units of angstroms.
;
    _name.category_id             pd_proc
    _name.object_id               d_spacing
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   angstroms

save_
_pd_proc.d_spacing_su
CIF
Standard uncertainty of _pd_proc.d_spacing.
save_pd_proc.d_spacing_su

    _definition.id                '_pd_proc.d_spacing_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_proc.d_spacing.
;
    _name.category_id             pd_proc
    _name.object_id               d_spacing_su
    _name.linked_item_id          '_pd_proc.d_spacing'
    _units.code                   angstroms

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_proc.diffractogram_id
CIF
Label identifying the diffraction measurement that the
data tabulated in the PD_PROC category belong to. This
may be omitted in the usual case that only one diffraction
measurement is present in a data block.
save_pd_proc.diffractogram_id

    _definition.id                '_pd_proc.diffractogram_id'
    _definition.update            2022-10-11
    _description.text
;
    Label identifying the diffraction measurement that the
    data tabulated in the PD_PROC category belong to. This
    may be omitted in the usual case that only one diffraction
    measurement is present in a data block.
;
    _name.category_id             pd_proc
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_
_pd_proc.energy_detection
CIF
Detection energy in electronvolts selected by the analyser,
if not the same as the incident energy (triple-axis or
energy-dispersive data). This may be a single value or may
vary for each data point (triple-axis and time-of-flight data).
Also known as: _pd_proc_energy_detection
save_pd_proc.energy_detection

    _definition.id                '_pd_proc.energy_detection'
    _alias.definition_id          '_pd_proc_energy_detection'
    _definition.update            2022-10-11
    _description.text
;
    Detection energy in electronvolts selected by the analyser,
    if not the same as the incident energy (triple-axis or
    energy-dispersive data). This may be a single value or may
    vary for each data point (triple-axis and time-of-flight data).
;
    _name.category_id             pd_proc
    _name.object_id               energy_detection
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   electron_volts

save_
_pd_proc.energy_detection_su
CIF
Standard uncertainty of _pd_proc.energy_detection.
save_pd_proc.energy_detection_su

    _definition.id                '_pd_proc.energy_detection_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_proc.energy_detection.
;
    _name.category_id             pd_proc
    _name.object_id               energy_detection_su
    _name.linked_item_id          '_pd_proc.energy_detection'
    _units.code                   electron_volts

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_proc.energy_incident
CIF
Incident energy in electronvolts of the source computed
from secondary calibration information (time-of-flight
and synchrotron data).
Also known as: _pd_proc_energy_incident
save_pd_proc.energy_incident

    _definition.id                '_pd_proc.energy_incident'
    _alias.definition_id          '_pd_proc_energy_incident'
    _definition.update            2022-10-11
    _description.text
;
    Incident energy in electronvolts of the source computed
    from secondary calibration information (time-of-flight
    and synchrotron data).
;
    _name.category_id             pd_proc
    _name.object_id               energy_incident
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   electron_volts

save_
_pd_proc.energy_incident_su
CIF
Standard uncertainty of _pd_proc.energy_incident.
save_pd_proc.energy_incident_su

    _definition.id                '_pd_proc.energy_incident_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_proc.energy_incident.
;
    _name.category_id             pd_proc
    _name.object_id               energy_incident_su
    _name.linked_item_id          '_pd_proc.energy_incident'
    _units.code                   electron_volts

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_proc.intensity_bkg_calc
CIF
Inclusion of s.u.'s for these values is strongly recommended.
_pd_proc.intensity_bkg_calc is intended to contain the
background intensity for every data point where the
background function has been fitted or estimated (for example, in
all Rietveld and profile fits).
Also known as: _pd_proc_intensity_bkg_calc
save_pd_proc.intensity_bkg_calc

    _definition.id                '_pd_proc.intensity_bkg_calc'
    _alias.definition_id          '_pd_proc_intensity_bkg_calc'
    _definition.update            2014-06-20
    _description.text
;
    Inclusion of s.u.'s for these values is strongly recommended.

    _pd_proc.intensity_bkg_calc is intended to contain the
    background intensity for every data point where the
    background function has been fitted or estimated (for example, in
    all Rietveld and profile fits).
;
    _name.category_id             pd_proc
    _name.object_id               intensity_bkg_calc
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_
_pd_proc.intensity_bkg_calc_su
CIF
Standard uncertainty of _pd_proc.intensity_bkg_calc.
save_pd_proc.intensity_bkg_calc_su

    _definition.id                '_pd_proc.intensity_bkg_calc_su'
    _definition.update            2022-09-28
    _description.text
;
    Standard uncertainty of _pd_proc.intensity_bkg_calc.
;
    _name.category_id             pd_proc
    _name.object_id               intensity_bkg_calc_su
    _name.linked_item_id          '_pd_proc.intensity_bkg_calc'
    _units.code                   none

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_proc.intensity_bkg_fix
CIF
Inclusion of s.u.'s for these values is strongly recommended.
If the background is estimated for a limited number of points
and the calculated background is then extrapolated from
these fixed points, indicate the background values for
these points with _pd_proc.intensity_bkg_fix. Use a value
of '.' for data points where a fixed background has not
been defined. The extrapolated background at every point
may be specified using _pd_proc.intensity_bkg_calc.
Background values should be on the same scale as the
_pd_proc.intensity_net values. Thus normalization and
correction factors should be applied before
background subtraction (or should be applied to the
background values equally).
The other normalization factors applied to the data set (for
example, Lp corrections, compensation for variation in
counting time) may be specified in _pd_proc.intensity_norm.
The function should be specified as the one used to divide the
measured intensities.
Also known as: _pd_proc_intensity_bkg_fix
save_pd_proc.intensity_bkg_fix

    _definition.id                '_pd_proc.intensity_bkg_fix'
    _alias.definition_id          '_pd_proc_intensity_bkg_fix'
    _definition.update            2014-06-20
    _description.text
;
    Inclusion of s.u.'s for these values is strongly recommended.

    If the background is estimated for a limited number of points
    and the calculated background is then extrapolated from
    these fixed points, indicate the background values for
    these points with _pd_proc.intensity_bkg_fix. Use a value
    of '.' for data points where a fixed background has not
    been defined. The extrapolated background at every point
    may be specified using _pd_proc.intensity_bkg_calc.

    Background values should be on the same scale as the
    _pd_proc.intensity_net values. Thus normalization and
    correction factors should be applied before
    background subtraction (or should be applied to the
    background values equally).

    The other normalization factors applied to the data set (for
    example, Lp corrections, compensation for variation in
    counting time) may be specified in _pd_proc.intensity_norm.
    The function should be specified as the one used to divide the
    measured intensities.
;
    _name.category_id             pd_proc
    _name.object_id               intensity_bkg_fix
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_
_pd_proc.intensity_bkg_fix_su
CIF
Standard uncertainty of _pd_proc.intensity_bkg_fix.
save_pd_proc.intensity_bkg_fix_su

    _definition.id                '_pd_proc.intensity_bkg_fix_su'
    _definition.update            2022-09-28
    _description.text
;
    Standard uncertainty of _pd_proc.intensity_bkg_fix.
;
    _name.category_id             pd_proc
    _name.object_id               intensity_bkg_fix_su
    _name.linked_item_id          '_pd_proc.intensity_bkg_fix'
    _units.code                   none

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_proc.intensity_incident
CIF
Inclusion of s.u.'s for these values is strongly recommended.
If the intensities have been corrected for a variation of the
incident intensity as a function of a data-collection
variable (examples: source fluctuations in synchrotrons,
-compensated slits in conventional diffractometers,
spectral corrections for white-beam experiments), the
correction function should be specified as
_pd_proc.intensity_incident. The normalization should be
specified in _pd_proc.intensity_incident as a value to be
used to divide the measured intensities to obtained the
normalized diffractogram. Thus, the
_pd_proc.intensity_incident values should increase as the
incident flux is increased.
Also known as: _pd_proc_intensity_incident
save_pd_proc.intensity_incident

    _definition.id                '_pd_proc.intensity_incident'
    _alias.definition_id          '_pd_proc_intensity_incident'
    _definition.update            2014-06-20
    _description.text
;
    Inclusion of s.u.'s for these values is strongly recommended.

    If the intensities have been corrected for a variation of the
    incident intensity as a function of a data-collection
    variable (examples: source fluctuations in synchrotrons,
    \q-compensated slits in conventional diffractometers,
    spectral corrections for white-beam experiments), the
    correction function should be specified as
    _pd_proc.intensity_incident. The normalization should be
    specified in _pd_proc.intensity_incident as a value to be
    used to divide the measured intensities to obtained the
    normalized diffractogram. Thus, the
    _pd_proc.intensity_incident values should increase as the
    incident flux is increased.
;
    _name.category_id             pd_proc
    _name.object_id               intensity_incident
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_
_pd_proc.intensity_incident_su
CIF
Standard uncertainty of _pd_proc.intensity_incident.
save_pd_proc.intensity_incident_su

    _definition.id                '_pd_proc.intensity_incident_su'
    _definition.update            2022-09-28
    _description.text
;
    Standard uncertainty of _pd_proc.intensity_incident.
;
    _name.category_id             pd_proc
    _name.object_id               intensity_incident_su
    _name.linked_item_id          '_pd_proc.intensity_incident'
    _units.code                   none

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_proc.intensity_net
CIF
Inclusion of s.u.'s for these values is strongly recommended.
Intensity values for the processed diffractogram for
each data point (see _pd_proc.2theta_*, _pd_proc.wavelength
etc.) after background subtraction, normalization, and other
correction factors have been applied (in contrast to
_pd_meas.counts_* or _pd_meas.intensity_* values, which are
uncorrected).
Also known as: _pd_proc_intensity_net
save_pd_proc.intensity_net

    _definition.id                '_pd_proc.intensity_net'
    _alias.definition_id          '_pd_proc_intensity_net'
    _definition.update            2022-12-30
    _description.text
;
    Inclusion of s.u.'s for these values is strongly recommended.

    Intensity values for the processed diffractogram for
    each data point (see _pd_proc.2theta_*, _pd_proc.wavelength
    etc.) after background subtraction, normalization, and other
    correction factors have been applied (in contrast to
    _pd_meas.counts_* or _pd_meas.intensity_* values, which are
    uncorrected).
;
    _name.category_id             pd_proc
    _name.object_id               intensity_net
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _units.code                   none

save_
_pd_proc.intensity_net_su
CIF
Standard uncertainty of _pd_proc.intensity_net.
save_pd_proc.intensity_net_su

    _definition.id                '_pd_proc.intensity_net_su'
    _definition.update            2022-09-28
    _description.text
;
    Standard uncertainty of _pd_proc.intensity_net.
;
    _name.category_id             pd_proc
    _name.object_id               intensity_net_su
    _name.linked_item_id          '_pd_proc.intensity_net'
    _units.code                   none

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_proc.intensity_norm
CIF
Inclusion of s.u.'s for these values is strongly recommended.
Values in this data item are normalisation-corrected and contain
a background component.
Background values (for example, given by _pd_proc.intensity_bkg_calc)
should be on the same scale as the _pd_proc.intensity_net values.
Thus normalization and correction factors should be applied before
background subtraction (or should be applied to the background values
equally).
Normalization factors applied to the data set (for
example, Lp corrections, compensation for variation in
counting time) may be specified in _pd_proc.intensity_norm.
The function should be specified as the one used to divide the
measured intensities.
Note that if the intensities have been corrected for a variation
of the incident intensity as a function of a data-collection
variable, the correction function should be specified separately
as _pd_proc.intensity_incident.
Also known as: _pd_proc_intensity_norm
save_pd_proc.intensity_norm

    _definition.id                '_pd_proc.intensity_norm'
    _alias.definition_id          '_pd_proc_intensity_norm'
    _definition.update            2014-06-20
    _description.text
;
    Inclusion of s.u.'s for these values is strongly recommended.

    Values in this data item are normalisation-corrected and contain
    a background component.

    Background values (for example, given by _pd_proc.intensity_bkg_calc)
    should be on the same scale as the _pd_proc.intensity_net values.
    Thus normalization and correction factors should be applied before
    background subtraction (or should be applied to the background values
    equally).

    Normalization factors applied to the data set (for
    example, Lp corrections, compensation for variation in
    counting time) may be specified in _pd_proc.intensity_norm.
    The function should be specified as the one used to divide the
    measured intensities.

    Note that if the intensities have been corrected for a variation
    of the incident intensity as a function of a data-collection
    variable, the correction function should be specified separately
    as _pd_proc.intensity_incident.
;
    _name.category_id             pd_proc
    _name.object_id               intensity_norm
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_
_pd_proc.intensity_norm_su
CIF
Standard uncertainty of _pd_proc.intensity_norm.
save_pd_proc.intensity_norm_su

    _definition.id                '_pd_proc.intensity_norm_su'
    _definition.update            2022-09-28
    _description.text
;
    Standard uncertainty of _pd_proc.intensity_norm.
;
    _name.category_id             pd_proc
    _name.object_id               intensity_norm_su
    _name.linked_item_id          '_pd_proc.intensity_norm'
    _units.code                   none

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_proc.intensity_total
CIF
Inclusion of s.u.'s for these values is strongly recommended.
Intensity values for the processed diffractogram at each data
point as a function of angle, time, channel, or some other
variable (see _pd_meas.2theta_* etc.), where background, normalization,
or other corrections have not been applied.
Also known as: _pd_proc_intensity_total
save_pd_proc.intensity_total

    _definition.id                '_pd_proc.intensity_total'
    _alias.definition_id          '_pd_proc_intensity_total'
    _definition.update            2014-06-20
    _description.text
;
    Inclusion of s.u.'s for these values is strongly recommended.

    Intensity values for the processed diffractogram at each data
    point as a function of angle, time, channel, or some other
    variable (see _pd_meas.2theta_* etc.), where background, normalization,
    or other corrections have not been applied.
;
    _name.category_id             pd_proc
    _name.object_id               intensity_total
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_
_pd_proc.intensity_total_su
CIF
Standard uncertainty of _pd_proc.intensity_total.
save_pd_proc.intensity_total_su

    _definition.id                '_pd_proc.intensity_total_su'
    _definition.update            2022-09-28
    _description.text
;
    Standard uncertainty of _pd_proc.intensity_total.
;
    _name.category_id             pd_proc
    _name.object_id               intensity_total_su
    _name.linked_item_id          '_pd_proc.intensity_total'
    _units.code                   none

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_proc.ls_weight
CIF
Weight applied to each profile point. These values
may be omitted if the weights are 1/u^2^, where
u is the s.u. for the _pd_proc.intensity_net values.
A weight value of zero is used to indicate a data
point not used for refinement (see
_pd_proc.info_excluded_regions).
Also known as: _pd_proc_ls_weight
save_pd_proc.ls_weight

    _definition.id                '_pd_proc.ls_weight'
    _alias.definition_id          '_pd_proc_ls_weight'
    _definition.update            2022-10-10
    _description.text
;
    Weight applied to each profile point. These values
    may be omitted if the weights are 1/u^2^, where
    u is the s.u. for the _pd_proc.intensity_net values.

    A weight value of zero is used to indicate a data
    point not used for refinement (see
    _pd_proc.info_excluded_regions).
;
    _name.category_id             pd_proc
    _name.object_id               ls_weight
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0:
    _units.code                   none

save_
_pd_proc.point_id
CIF
Arbitrary label identifying a processed data point. Used to
identify a specific entry in a list of processed intensities.
The role of this identifier may be adopted by
_pd_data.point_id if measured, processed and calculated
intensity values are combined in a single list, or by
_pd_meas.point_id if measured and processed lists are
combined.
Also known as: _pd_proc_point_id
save_pd_proc.point_id

    _definition.id                '_pd_proc.point_id'
    _alias.definition_id          '_pd_proc_point_id'
    _definition.update            2014-06-20
    _description.text
;
    Arbitrary label identifying a processed data point. Used to
    identify a specific entry in a list of processed intensities.
    The role of this identifier may be adopted by
    _pd_data.point_id if measured, processed and calculated
    intensity values are combined in a single list, or by
    _pd_meas.point_id if measured and processed lists are
    combined.
;
    _name.category_id             pd_proc
    _name.object_id               point_id
    _name.linked_item_id          '_pd_data.point_id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_
_pd_proc.recip_len_Q
CIF
Length in reciprocal space (|Q|= 2/d) corresponding to
an intensity point. Units are inverse angstroms.
Also known as: _pd_proc_recip_len_Q
save_pd_proc.recip_len_q

    _definition.id                '_pd_proc.recip_len_Q'
    _alias.definition_id          '_pd_proc_recip_len_Q'
    _definition.update            2022-10-11
    _description.text
;
    Length in reciprocal space (|Q|= 2\p/d) corresponding to
    an intensity point. Units are inverse angstroms.
;
    _name.category_id             pd_proc
    _name.object_id               recip_len_Q
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   reciprocal_angstroms

save_
_pd_proc.recip_len_Q_su
CIF
Standard uncertainty of _pd_proc.recip_len_Q.
save_pd_proc.recip_len_q_su

    _definition.id                '_pd_proc.recip_len_Q_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_proc.recip_len_Q.
;
    _name.category_id             pd_proc
    _name.object_id               recip_len_Q_su
    _name.linked_item_id          '_pd_proc.recip_len_Q'
    _units.code                   reciprocal_angstroms

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_proc.wavelength
CIF
Wavelength in angstroms for the incident radiation as
computed from secondary calibration information. This will
be most appropriate for measurements where the wavelength varies
for each data point and must be looped with the intensity values,
such as time-of-flight, or energy-dispersive measurements.
For measurements where the incident radiation can be considered to
be monochromatic and has been estimated or refined, for instance,
from instrumental parameters or a reference material, please record
the wavelength with _diffrn_radiation_wavelength.value and
_diffrn_radiation_wavelength.determination.
Also known as: _pd_proc_wavelength
save_pd_proc.wavelength

    _definition.id                '_pd_proc.wavelength'
    _alias.definition_id          '_pd_proc_wavelength'
    _definition.update            2023-01-22
    _description.text
;
    Wavelength in angstroms for the incident radiation as
    computed from secondary calibration information. This will
    be most appropriate for measurements where the wavelength varies
    for each data point and must be looped with the intensity values,
    such as time-of-flight, or energy-dispersive measurements.

    For measurements where the incident radiation can be considered to
    be monochromatic and has been estimated or refined, for instance,
    from instrumental parameters or a reference material, please record
    the wavelength with _diffrn_radiation_wavelength.value and
    _diffrn_radiation_wavelength.determination.
;
    _name.category_id             pd_proc
    _name.object_id               wavelength
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   angstroms

save_
_pd_proc.wavelength_su
CIF
Standard uncertainty of _pd_proc.wavelength.
save_pd_proc.wavelength_su

    _definition.id                '_pd_proc.wavelength_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_proc.wavelength.
;
    _name.category_id             pd_proc
    _name.object_id               wavelength_su
    _name.linked_item_id          '_pd_proc.wavelength'
    _units.code                   angstroms

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
PD_DIFFRACTOGRAM
CIF
This category includes data names relating to a diffractogram
as a whole.
save_PD_DIFFRACTOGRAM

    _definition.id                PD_DIFFRACTOGRAM
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2022-10-11
    _description.text
;
    This category includes data names relating to a diffractogram
    as a whole.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_DIFFRACTOGRAM
    _category_key.name            '_pd_diffractogram.id'

save_
_pd_diffractogram.id
CIF
Arbitrary label identifying a powder diffraction measurement.
If missing, _pd_block.id is used.
save_pd_diffractogram.id

    _definition.id                '_pd_diffractogram.id'
    _definition.update            2022-01-06
    _description.text
;
    Arbitrary label identifying a powder diffraction measurement.
    If missing, _pd_block.id is used.
;
    _name.category_id             pd_diffractogram
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_
_pd_diffractogram.spec_id
CIF
The specimen (see _pd_spec.id) from which the diffractogram was collected.
save_pd_diffractogram.spec_id

    _definition.id                '_pd_diffractogram.spec_id'
    _definition.update            2023-03-25
    _description.text
;
    The specimen (see _pd_spec.id) from which the diffractogram was collected.
;
    _name.category_id             pd_diffractogram
    _name.object_id               spec_id
    _name.linked_item_id          '_pd_spec.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_
PD_INSTR
CIF
This section contains information relevant to the instrument
used for the diffraction measurement. For most laboratories,
very little of this information will change, so a standard file
may be prepared and included with each data set.
Note that several definitions in the core CIF dictionary
are relevant here. For example, use:
_diffrn_radiation_wavelength.value for the source wavelength,
_diffrn_radiation_wavelength.type for the X-ray wavelength type,
_diffrn_source.device and _diffrn_source.details for the radiation source,
_diffrn_radiation.polarisn_ratio for the source polarization,
_diffrn_radiation.probe for the radiation type.
For data sets measured with partially monochromatized radiation,
for example, where both K~1~ and K~2~ are present, it is
important that all wavelengths present are included in a
loop_ using _diffrn_radiation_wavelength.value to define the
wavelength and _diffrn_radiation_wavelength.wt to define the
relative intensity of that wavelength. It is required that
_diffrn_radiation_wavelength.id also be present in the
wavelength loop. It may also be useful to
create a "dummy" ID to use for labelling
peaks/reflections where the K~1~ and K~2~ wavelengths are
not resolved. Set _diffrn_radiation_wavelength.wt to be 0 for
such a dummy ID.
In the PD_INSTR definitions, the term monochromator refers
to a primary beam (pre-specimen) monochromator and the term
analyser refers to post-diffraction (post-specimen)
monochromator. The analyser may be fixed for specific
wavelength or may be capable of being scanned.
It is strongly recommended that the core dictionary term
_diffrn_radiation.probe (specifying the nature of the radiation
used) is employed for all data sets.
save_PD_INSTR

    _definition.id                PD_INSTR
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2023-01-12
    _description.text
;
    This section contains information relevant to the instrument
    used for the diffraction measurement. For most laboratories,
    very little of this information will change, so a standard file
    may be prepared and included with each data set.

    Note that several definitions in the core CIF dictionary
    are relevant here. For example, use:
      _diffrn_radiation_wavelength.value for the source wavelength,
      _diffrn_radiation_wavelength.type for the X-ray wavelength type,
      _diffrn_source.device and _diffrn_source.details for the radiation source,
      _diffrn_radiation.polarisn_ratio for the source polarization,
      _diffrn_radiation.probe for the radiation type.
    For data sets measured with partially monochromatized radiation,
    for example, where both K\a~1~ and K\a~2~ are present, it is
    important that all wavelengths present are included in a
    loop_ using _diffrn_radiation_wavelength.value to define the
    wavelength and _diffrn_radiation_wavelength.wt to define the
    relative intensity of that wavelength. It is required that
    _diffrn_radiation_wavelength.id also be present in the
    wavelength loop. It may also be useful to
    create a "dummy" ID to use for labelling
    peaks/reflections where the K\a~1~ and K\a~2~ wavelengths are
    not resolved. Set _diffrn_radiation_wavelength.wt to be 0 for
    such a dummy ID.

    In the PD_INSTR definitions, the term monochromator refers
    to a primary beam (pre-specimen) monochromator and the term
    analyser refers to post-diffraction (post-specimen)
    monochromator. The analyser may be fixed for specific
    wavelength or may be capable of being scanned.

    It is strongly recommended that the core dictionary term
    _diffrn_radiation.probe (specifying the nature of the radiation
    used) is employed for all data sets.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_INSTR
    _category_key.name            '_pd_instr.id'

save_
_pd_instr.2theta_monochr_pre
CIF
The 2 angle for a pre-specimen monochromator (see also
_pd_instr.monochr_pre_spec).
Also known as: _pd_instr_2theta_monochr_pre
save_pd_instr.2theta_monochr_pre

    _definition.id                '_pd_instr.2theta_monochr_pre'
    _alias.definition_id          '_pd_instr_2theta_monochr_pre'
    _definition.update            2016-10-20
    _description.text
;
    The 2\q angle for a pre-specimen monochromator (see also
    _pd_instr.monochr_pre_spec).
;
    _name.category_id             pd_instr
    _name.object_id               2theta_monochr_pre
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:180.0
    _units.code                   degrees

save_
_pd_instr.beam_size_ax
CIF
Axial dimension of the radiation beam
at the specimen position (in millimetres).
The perpendicular to the plane containing the incident
and scattered beam is the axial (*_ax) direction.
Also known as: _pd_instr_beam_size_ax
save_pd_instr.beam_size_ax

    _definition.id                '_pd_instr.beam_size_ax'
    _alias.definition_id          '_pd_instr_beam_size_ax'
    _definition.update            2014-06-20
    _description.text
;
    Axial dimension of the radiation beam
    at the specimen position (in millimetres).
    The perpendicular to the plane containing the incident
    and scattered beam is the axial (*_ax) direction.
;
    _name.category_id             pd_instr
    _name.object_id               size_ax
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_
_pd_instr.beam_size_eq
CIF
Equatorial dimensions of the radiation beam
at the specimen position (in millimetres).
The equatorial dimension is in the plane of scattering.
Also known as: _pd_instr_beam_size_eq
save_pd_instr.beam_size_eq

    _definition.id                '_pd_instr.beam_size_eq'
    _alias.definition_id          '_pd_instr_beam_size_eq'
    _definition.update            2014-06-20
    _description.text
;
    Equatorial dimensions of the radiation beam
    at the specimen position (in millimetres).
    The equatorial dimension is in the plane of scattering.
;
    _name.category_id             pd_instr
    _name.object_id               size_eq
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_
_pd_instr.cons_illum_flag
CIF
Use 'yes' for instruments where the divergence slit is
-compensated to yield a constant illumination length
(also see _pd_instr.cons_illum_len).
For other flat-plate instruments, where the illumination
length changes with 2, specify 'no'. Note that
if the length is known, it may be specified using
_pd_instr.var_illum_len.
Also known as: _pd_instr_cons_illum_flag
save_pd_instr.cons_illum_flag

    _definition.id                '_pd_instr.cons_illum_flag'
    _alias.definition_id          '_pd_instr_cons_illum_flag'
    _definition.update            2014-06-20
    _description.text
;
    Use 'yes' for instruments where the divergence slit is
    \q-compensated to yield a constant illumination length
    (also see _pd_instr.cons_illum_len).

    For other flat-plate instruments, where the illumination
    length changes with 2\q, specify 'no'. Note that
    if the length is known, it may be specified using
    _pd_instr.var_illum_len.
;
    _name.category_id             pd_instr
    _name.object_id               cons_illum_flag
    _type.purpose                 State
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

    loop_
      _enumeration_set.state
         yes
         no

save_
_pd_instr.cons_illum_len
CIF
Use _pd_instr.cons_illum_len for instruments where the length of
specimen illuminated does not vary with 2, usually achieved by
adjustment of the divergence slits (sometimes known as
-compensated slits).
Also known as: _pd_instr_cons_illum_len
save_pd_instr.cons_illum_len

    _definition.id                '_pd_instr.cons_illum_len'
    _alias.definition_id          '_pd_instr_cons_illum_len'
    _definition.update            2023-01-22
    _description.text
;
    Use _pd_instr.cons_illum_len for instruments where the length of
    specimen illuminated does not vary with 2\q, usually achieved by
    adjustment of the divergence slits (sometimes known as
    \q-compensated slits).
;
    _name.category_id             pd_instr
    _name.object_id               cons_illum_len
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_
_pd_instr.detector_circle_radius
CIF
The radius of the detector circle (also called the 'goniometer circle'
or 'diffractometer circle').
The detector circle is defined either by the centre of the active window
of a stationary detector, or, in most cases, by a detector moving around
the specimen. The radius is the distance from the specimen to the
detector.
In this construction, the detector radius is constant for all measurement
points. For geometries where this is not the case, see
_pd_instr.dist_vsrc_spec and _pd_instr.dist_spec_vdetc.
Where the specimen-detector distance is difficult to define, for example,
for a large, flat, area detector, the distance refers to the closest
approach of the detector to the specimen.
See the discussion on 'detector circle' or 'goniometer circle' in
International Tables Vol H, S2.1.4.1 for further information.
save_pd_instr.detector_circle_radius

    _definition.id                '_pd_instr.detector_circle_radius'
    _definition.update            2022-12-04
    _description.text
;
    The radius of the detector circle (also called the 'goniometer circle'
    or 'diffractometer circle').

    The detector circle is defined either by the centre of the active window
    of a stationary detector, or, in most cases, by a detector moving around
    the specimen. The radius is the distance from the specimen to the
    detector.

    In this construction, the detector radius is constant for all measurement
    points. For geometries where this is not the case, see
    _pd_instr.dist_vsrc_spec and _pd_instr.dist_spec_vdetc.

    Where the specimen-detector distance is difficult to define, for example,
    for a large, flat, area detector, the distance refers to the closest
    approach of the detector to the specimen.

    See the discussion on 'detector circle' or 'goniometer circle' in
    International Tables Vol H, S2.1.4.1 for further information.
;
    _name.category_id             pd_instr
    _name.object_id               detector_circle_radius
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_
_pd_instr.dist_mono_spec
CIF
Specifies distances in millimetres from the monochromator to the specimen.
Note that *_src_spec is used in place of *_src_mono and
*_mono_spec if there is no monochromator in use.
Also known as: _pd_instr_dist_mono/spec
save_pd_instr.dist_mono_spec

    _definition.id                '_pd_instr.dist_mono_spec'
    _alias.definition_id          '_pd_instr_dist_mono/spec'
    _definition.update            2014-06-20
    _description.text
;
    Specifies distances in millimetres from the monochromator to the specimen.
    Note that *_src_spec is used in place of *_src_mono and
    *_mono_spec if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               dist_mono_spec
    _type.purpose                 Number
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_
_pd_instr.dist_src_mono
CIF
Specifies distance in millimetres from the radiation source to
the monochromator. Note that *_src_spec is used in place of
*_src_mono and *_mono_spec if there is no monochromator in use.
Also known as: _pd_instr_dist_src/mono
save_pd_instr.dist_src_mono

    _definition.id                '_pd_instr.dist_src_mono'
    _alias.definition_id          '_pd_instr_dist_src/mono'
    _definition.update            2023-01-06
    _description.text
;
    Specifies distance in millimetres from the radiation source to
    the monochromator. Note that *_src_spec is used in place of
    *_src_mono and *_mono_spec if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               dist_src_mono
    _type.purpose                 Number
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_
_pd_instr.dist_src_spec
CIF
Specifies distances in millimetres from the radiation source to
the specimen. Note that *_src_spec is used in place of
*_src_mono and *_mono_spec if there is no monochromator in use
Also known as: _pd_instr_dist_src/spec
save_pd_instr.dist_src_spec

    _definition.id                '_pd_instr.dist_src_spec'
    _alias.definition_id          '_pd_instr_dist_src/spec'
    _definition.update            2023-01-06
    _description.text
;
    Specifies distances in millimetres from the radiation source to
    the specimen. Note that *_src_spec is used in place of
    *_src_mono and *_mono_spec if there is no monochromator in use
;
    _name.category_id             pd_instr
    _name.object_id               dist_src_spec
    _type.purpose                 Number
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_
_pd_instr.divg_ax_mono_spec
CIF
Describes collimation in the axial direction
(perpendicular to the plane containing the incident
and diffracted beams) between the monochromator and the specimen.
Values are the maximum divergence angles in
degrees, as limited by slits or beamline optics
other than Soller slits (see _pd_instr.soller_ax_*).
Note that *_src_spec is used in place of *_src_mono and
*_mono_spec if there is no monochromator in use.
Also known as: _pd_instr_divg_ax_mono/spec
save_pd_instr.divg_ax_mono_spec

    _definition.id                '_pd_instr.divg_ax_mono_spec'
    _alias.definition_id          '_pd_instr_divg_ax_mono/spec'
    _definition.update            2016-10-20
    _description.text
;
    Describes collimation in the axial direction
    (perpendicular to the plane containing the incident
    and diffracted beams) between the monochromator and the specimen.
    Values are the maximum divergence angles in
    degrees, as limited by slits or beamline optics
    other than Soller slits (see _pd_instr.soller_ax_*).
    Note that *_src_spec is used in place of *_src_mono and
    *_mono_spec if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               divg_ax_mono_spec
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_
_pd_instr.divg_ax_src_mono
CIF
Describes collimation in the axial direction (perpendicular to
the plane containing the incident and diffracted beams) between
the radiation source and monochromator. Values are the maximum
divergence angles in degrees, as limited by slits or beamline
optics other than Soller slits (see _pd_instr.soller_ax_*). Note
that *_src_spec is used in place of *_src_mono and *_mono_spec
if there is no monochromator in use.
Also known as: _pd_instr_divg_ax_src/mono
save_pd_instr.divg_ax_src_mono

    _definition.id                '_pd_instr.divg_ax_src_mono'
    _alias.definition_id          '_pd_instr_divg_ax_src/mono'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the axial direction (perpendicular to
    the plane containing the incident and diffracted beams) between
    the radiation source and monochromator. Values are the maximum
    divergence angles in degrees, as limited by slits or beamline
    optics other than Soller slits (see _pd_instr.soller_ax_*). Note
    that *_src_spec is used in place of *_src_mono and *_mono_spec
    if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               divg_ax_src_mono
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_
_pd_instr.divg_ax_src_spec
CIF
Describes collimation in the axial direction
(perpendicular to the plane containing the incident
and diffracted beams)  between the radiation source and specimen.
Values are the maximum divergence angles in
degrees, as limited by slits or beamline optics
other than Soller slits (see _pd_instr.soller_ax_*).
Note that *_src_spec is used in place of *_src_mono and
*_mono_spec if there is no monochromator in use
Also known as: _pd_instr_divg_ax_src/spec
save_pd_instr.divg_ax_src_spec

    _definition.id                '_pd_instr.divg_ax_src_spec'
    _alias.definition_id          '_pd_instr_divg_ax_src/spec'
    _definition.update            2016-10-20
    _description.text
;
    Describes collimation in the axial direction
    (perpendicular to the plane containing the incident
    and diffracted beams)  between the radiation source and specimen.
    Values are the maximum divergence angles in
    degrees, as limited by slits or beamline optics
    other than Soller slits (see _pd_instr.soller_ax_*).
    Note that *_src_spec is used in place of *_src_mono and
    *_mono_spec if there is no monochromator in use
;
    _name.category_id             pd_instr
    _name.object_id               divg_ax_src_spec
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_
_pd_instr.divg_eq_mono_spec
CIF
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) between the monochromator and
the specimen Values are the maximum divergence angles in
degrees, as limited by slits or beamline optics
other than Soller slits (see _pd_instr.soller_eq_*).
Note that *_src_spec is used in place of *_src_mono and
*_mono_spec if there is no monochromator in use.
Also known as: _pd_instr_divg_eq_mono/spec
save_pd_instr.divg_eq_mono_spec

    _definition.id                '_pd_instr.divg_eq_mono_spec'
    _alias.definition_id          '_pd_instr_divg_eq_mono/spec'
    _definition.update            2016-10-20
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) between the monochromator and
    the specimen Values are the maximum divergence angles in
    degrees, as limited by slits or beamline optics
    other than Soller slits (see _pd_instr.soller_eq_*).
    Note that *_src_spec is used in place of *_src_mono and
    *_mono_spec if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               divg_eq_mono_spec
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_
_pd_instr.divg_eq_src_mono
CIF
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) between the radiation source
and monochromator. Values are the maximum divergence angles in
degrees, as limited by slits or beamline optics
other than Soller slits (see _pd_instr.soller_eq_*).
Note that *_src_spec is used in place of *_src_mono and
*_mono_spec if there is no monochromator in use.
Also known as: _pd_instr_divg_eq_src/mono
save_pd_instr.divg_eq_src_mono

    _definition.id                '_pd_instr.divg_eq_src_mono'
    _alias.definition_id          '_pd_instr_divg_eq_src/mono'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) between the radiation source
    and monochromator. Values are the maximum divergence angles in
    degrees, as limited by slits or beamline optics
    other than Soller slits (see _pd_instr.soller_eq_*).
    Note that *_src_spec is used in place of *_src_mono and
    *_mono_spec if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               divg_eq_src_mono
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_
_pd_instr.divg_eq_src_spec
CIF
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) between the
radiation source and specimen. Values are the maximum
divergence angles in degrees, as limited by slits or beamline
optics other than Soller slits (see _pd_instr.soller_eq_*). Note
that *_src_spec is used in place of *_src_mono and *_mono_spec
if there is no monochromator in use.
Also known as: _pd_instr_divg_eq_src/spec
save_pd_instr.divg_eq_src_spec

    _definition.id                '_pd_instr.divg_eq_src_spec'
    _alias.definition_id          '_pd_instr_divg_eq_src/spec'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) between the
    radiation source and specimen. Values are the maximum
    divergence angles in degrees, as limited by slits or beamline
    optics other than Soller slits (see _pd_instr.soller_eq_*). Note
    that *_src_spec is used in place of *_src_mono and *_mono_spec
    if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               divg_eq_src_spec
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_
_pd_instr.geometry
CIF
A description of the diffractometer type or geometry.
Also known as: _pd_instr_geometry
Examples:
Bragg-Brentano
Guinier
Parallel-beam non-focusing optics with channel-cut
        monochromator and linear position-sensitive detector
save_pd_instr.geometry

    _definition.id                '_pd_instr.geometry'
    _alias.definition_id          '_pd_instr_geometry'
    _definition.update            2014-06-20
    _description.text
;
    A description of the diffractometer type or geometry.
;
    _name.category_id             pd_instr
    _name.object_id               geometry
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

    loop_
      _description_example.case
;
       Bragg-Brentano
;
;
       Guinier
;
;
       Parallel-beam non-focusing optics with channel-cut
        monochromator and linear position-sensitive detector
;

save_
_pd_instr.id
CIF
Arbitrary label identifying a powder diffraction instrument.
save_pd_instr.id

    _definition.id                '_pd_instr.id'
    _definition.update            2023-03-25
    _description.text
;
    Arbitrary label identifying a powder diffraction instrument.
;
    _name.category_id             pd_instr
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_
_pd_instr.location
CIF
The name and location of the instrument where measurements
were made. This is used primarily to identify data sets
measured away from the author's home facility, at shared
resources such as a reactor or spallation source.
Also known as: _pd_instr_location
Example:
SEPD diffractometer, IPNS, Argonne National Lab (USA)
save_pd_instr.location

    _definition.id                '_pd_instr.location'
    _alias.definition_id          '_pd_instr_location'
    _definition.update            2014-06-20
    _description.text
;
    The name and location of the instrument where measurements
    were made. This is used primarily to identify data sets
    measured away from the author's home facility, at shared
    resources such as a reactor or spallation source.
;
    _name.category_id             pd_instr
    _name.object_id               location
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text
    _description_example.case
        'SEPD diffractometer, IPNS, Argonne National Lab (USA)'

save_
_pd_instr.monochr_pre_spec
CIF
Indicates the method used to obtain monochromatic radiation.
Use _pd_instr.monochr_pre_spec to describe the primary beam
monochromator (pre-specimen monochromation). Use
_pd_instr.monochr_post_spec to specify the
post-diffraction analyser (post-specimen monochromation).
When a monochromator crystal is used, the material and the
indices of the Bragg reflection are specified.
Note that monochromators may have either 'parallel' or
'antiparallel' orientation. It is assumed that the
geometry is parallel unless specified otherwise.
In a parallel geometry, the position of the monochromator
allows the incident beam and the final post-specimen
and post-monochromator beam to be as close to parallel
as possible. In a parallel geometry, the diffracting
planes in the specimen and monochromator will be parallel
when 2~monochromator~ is equal to 2~specimen~.
For further discussion see R. Jenkins & R. Snyder (1996).
Introduction to X-ray Powder Diffraction,
pp. 164-165. New York: Wiley.
Also known as: _pd_instr_monochr_pre_spec
Examples:
Zr filter
Ge 220
none
equatorial mounted graphite (0001)
Si (111), antiparallel
save_pd_instr.monochr_pre_spec

    _definition.id                '_pd_instr.monochr_pre_spec'
    _alias.definition_id          '_pd_instr_monochr_pre_spec'
    _definition.update            2014-06-20
    _description.text
;
    Indicates the method used to obtain monochromatic radiation.
    Use _pd_instr.monochr_pre_spec to describe the primary beam
    monochromator (pre-specimen monochromation). Use
    _pd_instr.monochr_post_spec to specify the
    post-diffraction analyser (post-specimen monochromation).

    When a monochromator crystal is used, the material and the
    indices of the Bragg reflection are specified.

    Note that monochromators may have either 'parallel' or
    'antiparallel' orientation. It is assumed that the
    geometry is parallel unless specified otherwise.
    In a parallel geometry, the position of the monochromator
    allows the incident beam and the final post-specimen
    and post-monochromator beam to be as close to parallel
    as possible. In a parallel geometry, the diffracting
    planes in the specimen and monochromator will be parallel
    when 2\q~monochromator~ is equal to 2\q~specimen~.
    For further discussion see R. Jenkins & R. Snyder (1996).
    Introduction to X-ray Powder Diffraction,
    pp. 164-165. New York: Wiley.
;
    _name.category_id             pd_instr
    _name.object_id               monochr_pre_spec
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

    loop_
      _description_example.case
         'Zr filter'
         'Ge 220'
         'none'
         'equatorial mounted graphite (0001)'
         'Si (111), antiparallel'

save_
_pd_instr.slit_ax_mono_spec
CIF
Describes collimation in the axial direction
(perpendicular to the plane containing the incident
and diffracted beams) for the instrument as a slit width
(as opposed to a divergence angle).
Values are the width of the slit (in millimetres) defining
collimation between the monochromator and the specimen.
Note that *_src_spec is used in place of *_src_mono and
*_mono_spec if there is no monochromator in use.
Also known as: _pd_instr_slit_ax_mono/spec
save_pd_instr.slit_ax_mono_spec

    _definition.id                '_pd_instr.slit_ax_mono_spec'
    _alias.definition_id          '_pd_instr_slit_ax_mono/spec'
    _definition.update            2016-10-20
    _description.text
;
    Describes collimation in the axial direction
    (perpendicular to the plane containing the incident
    and diffracted beams) for the instrument as a slit width
    (as opposed to a divergence angle).
    Values are the width of the slit (in millimetres) defining
    collimation between the monochromator and the specimen.
    Note that *_src_spec is used in place of *_src_mono and
    *_mono_spec if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               slit_ax_mono_spec
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_
_pd_instr.slit_ax_src_mono
CIF
Describes collimation in the axial direction (perpendicular to
the plane containing the incident and diffracted beams) for the
instrument as a slit width (as opposed to a divergence angle).
Values are the width of the slit (in millimetres) defining
collimation between the radiation source and monochromator.
Note that *_src_spec is used in place of *_src_mono and
*_mono_spec if there is no monochromator in use.
Also known as: _pd_instr_slit_ax_src/mono
save_pd_instr.slit_ax_src_mono

    _definition.id                '_pd_instr.slit_ax_src_mono'
    _alias.definition_id          '_pd_instr_slit_ax_src/mono'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the axial direction (perpendicular to
    the plane containing the incident and diffracted beams) for the
    instrument as a slit width (as opposed to a divergence angle).
    Values are the width of the slit (in millimetres) defining
    collimation between the radiation source and monochromator.
    Note that *_src_spec is used in place of *_src_mono and
    *_mono_spec if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               slit_ax_src_mono
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_
_pd_instr.slit_ax_src_spec
CIF
Describes collimation in the axial direction (perpendicular to
the plane containing the incident and diffracted beams) for the
instrument as a slit width (as opposed to a divergence angle).
Values are the width of the slit (in millimetres) defining
collimation between the radiation source and the specimen. Note
that *_src_spec is used in place of *_src_mono and *_mono_spec
if there is no monochromator in use.
Also known as: _pd_instr_slit_ax_src/spec
save_pd_instr.slit_ax_src_spec

    _definition.id                '_pd_instr.slit_ax_src_spec'
    _alias.definition_id          '_pd_instr_slit_ax_src/spec'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the axial direction (perpendicular to
    the plane containing the incident and diffracted beams) for the
    instrument as a slit width (as opposed to a divergence angle).
    Values are the width of the slit (in millimetres) defining
    collimation between the radiation source and the specimen. Note
    that *_src_spec is used in place of *_src_mono and *_mono_spec
    if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               slit_ax_src_spec
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_
_pd_instr.slit_eq_mono_spec
CIF
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for the
instrument as a slit width (as opposed to a divergence angle).
Values are the width of the slit (in millimetres) defining
collimation between the monochromator and the specimen.
Note that *_src_spec is used in place of *_src_mono and
*_mono_spec if there is no monochromator in use.
Also known as: _pd_instr_slit_eq_mono/spec
save_pd_instr.slit_eq_mono_spec

    _definition.id                '_pd_instr.slit_eq_mono_spec'
    _alias.definition_id          '_pd_instr_slit_eq_mono/spec'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) for the
    instrument as a slit width (as opposed to a divergence angle).
    Values are the width of the slit (in millimetres) defining
    collimation between the monochromator and the specimen.
    Note that *_src_spec is used in place of *_src_mono and
    *_mono_spec if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               slit_eq_mono_spec
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_
_pd_instr.slit_eq_src_mono
CIF
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for the
instrument as a slit width (as opposed to a divergence angle).
Values are the width of the slit (in millimetres) defining
collimation between the radiation source and monochromator.
Note that *_src_spec is used in place of *_src_mono and
*_mono_spec if there is no monochromator in use.
Also known as: _pd_instr_slit_eq_src/mono
save_pd_instr.slit_eq_src_mono

    _definition.id                '_pd_instr.slit_eq_src_mono'
    _alias.definition_id          '_pd_instr_slit_eq_src/mono'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) for the
    instrument as a slit width (as opposed to a divergence angle).
    Values are the width of the slit (in millimetres) defining
    collimation between the radiation source and monochromator.
    Note that *_src_spec is used in place of *_src_mono and
    *_mono_spec if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               slit_eq_src_mono
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_
_pd_instr.slit_eq_src_spec
CIF
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for the
instrument as a slit width (as opposed to a divergence angle).
Values are the width of the slit (in millimetres) defining
collimation between the radiation source and the specimen.
Note that *_src_spec is used in place of *_src_mono and
*_mono_spec if there is no monochromator in use.
Also known as: _pd_instr_slit_eq_src/spec
save_pd_instr.slit_eq_src_spec

    _definition.id                '_pd_instr.slit_eq_src_spec'
    _alias.definition_id          '_pd_instr_slit_eq_src/spec'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) for the
    instrument as a slit width (as opposed to a divergence angle).
    Values are the width of the slit (in millimetres) defining
    collimation between the radiation source and the specimen.
    Note that *_src_spec is used in place of *_src_mono and
    *_mono_spec if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               slit_eq_src_spec
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_
_pd_instr.soller_ax_mono_spec
CIF
Describes collimation in the axial direction (perpendicular to
the plane containing the incident and diffracted beams) for the
instrument. Values are the maximum divergence angles in
degrees, as limited by Soller slits located between the
monochromator and specimen. Note that *_src_spec is used in
place of *_src_mono and *_mono_spec if there is no monochromator
in use.
Also known as: _pd_instr_soller_ax_mono/spec
save_pd_instr.soller_ax_mono_spec

    _definition.id                '_pd_instr.soller_ax_mono_spec'
    _alias.definition_id          '_pd_instr_soller_ax_mono/spec'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the axial direction (perpendicular to
    the plane containing the incident and diffracted beams) for the
    instrument. Values are the maximum divergence angles in
    degrees, as limited by Soller slits located between the
    monochromator and specimen. Note that *_src_spec is used in
    place of *_src_mono and *_mono_spec if there is no monochromator
    in use.
;
    _name.category_id             pd_instr
    _name.object_id               soller_ax_mono_spec
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_
_pd_instr.soller_ax_src_mono
CIF
Describes collimation in the axial direction
(perpendicular to the plane containing the incident
and diffracted beams) for the instrument.
Values are the maximum divergence angles in
degrees, as limited by Soller slits located thus:
Collimation between the radiation source and monochromator;
Note that *_src_spec is used in place of *_src_mono and
*_mono_spec if there is no monochromator in use, and
*_spec_detc is used in place of *_spec_anal and
*_anal_detc if there is no analyser in use.
Also known as: _pd_instr_soller_ax_src/mono
save_pd_instr.soller_ax_src_mono

    _definition.id                '_pd_instr.soller_ax_src_mono'
    _alias.definition_id          '_pd_instr_soller_ax_src/mono'
    _definition.update            2014-06-20
    _description.text
;
    Describes collimation in the axial direction
    (perpendicular to the plane containing the incident
    and diffracted beams) for the instrument.
    Values are the maximum divergence angles in
    degrees, as limited by Soller slits located thus:
    Collimation between the radiation source and monochromator;
    Note that *_src_spec is used in place of *_src_mono and
    *_mono_spec if there is no monochromator in use, and
    *_spec_detc is used in place of *_spec_anal and
    *_anal_detc if there is no analyser in use.
;
    _name.category_id             pd_instr
    _name.object_id               soller_ax_src_mono
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_
_pd_instr.soller_ax_src_spec
CIF
Describes collimation in the axial direction (perpendicular to
the plane containing the incident and diffracted beams) for the
instrument. Values are the maximum divergence angles in
degrees, as limited by Soller slits located between the
radiation source and specimen. Note that *_src_spec is used in
place of *_src_mono and *_mono_spec if there is no monochromator
in use.
Also known as: _pd_instr_soller_ax_src/spec
save_pd_instr.soller_ax_src_spec

    _definition.id                '_pd_instr.soller_ax_src_spec'
    _alias.definition_id          '_pd_instr_soller_ax_src/spec'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the axial direction (perpendicular to
    the plane containing the incident and diffracted beams) for the
    instrument. Values are the maximum divergence angles in
    degrees, as limited by Soller slits located between the
    radiation source and specimen. Note that *_src_spec is used in
    place of *_src_mono and *_mono_spec if there is no monochromator
    in use.
;
    _name.category_id             pd_instr
    _name.object_id               soller_ax_src_spec
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_
_pd_instr.soller_eq_mono_spec
CIF
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for
the instrument. Values are the maximum divergence angles in
degrees, as limited by Soller slits located  between the monochromator and
the specimen. Note that *_src_spec is used in place of *_src_mono and
*_mono_spec if there is no monochromator in use.
Also known as: _pd_instr_soller_eq_mono/spec
save_pd_instr.soller_eq_mono_spec

    _definition.id                '_pd_instr.soller_eq_mono_spec'
    _alias.definition_id          '_pd_instr_soller_eq_mono/spec'
    _definition.update            2016-10-20
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) for
    the instrument. Values are the maximum divergence angles in
    degrees, as limited by Soller slits located  between the monochromator and
    the specimen. Note that *_src_spec is used in place of *_src_mono and
    *_mono_spec if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               soller_eq_mono_spec
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_
_pd_instr.soller_eq_src_mono
CIF
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for
the instrument. Values are the maximum divergence angles in
degrees, as limited by Soller slits located thus:
Collimation between the radiation source and monochromator;
Note that *_src_spec is used in place of *_src_mono and
*_mono_spec if there is no monochromator in use, and
*_spec_detc is used in place of *_spec_anal and
*_anal_detc if there is no analyser in use.
Also known as: _pd_instr_soller_eq_src/mono
save_pd_instr.soller_eq_src_mono

    _definition.id                '_pd_instr.soller_eq_src_mono'
    _alias.definition_id          '_pd_instr_soller_eq_src/mono'
    _definition.update            2014-06-20
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) for
    the instrument. Values are the maximum divergence angles in
    degrees, as limited by Soller slits located thus:
    Collimation between the radiation source and monochromator;
    Note that *_src_spec is used in place of *_src_mono and
    *_mono_spec if there is no monochromator in use, and
    *_spec_detc is used in place of *_spec_anal and
    *_anal_detc if there is no analyser in use.
;
    _name.category_id             pd_instr
    _name.object_id               soller_eq_src_mono
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_
_pd_instr.soller_eq_src_spec
CIF
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for the
instrument. Values are the maximum divergence angles in degrees,
as limited by Soller slits located between the radiation source
and monochromator. Note that *_src_spec is used in place of
*_src_mono and *_mono_spec if there is no monochromator in use.
Also known as: _pd_instr_soller_eq_src/spec
save_pd_instr.soller_eq_src_spec

    _definition.id                '_pd_instr.soller_eq_src_spec'
    _alias.definition_id          '_pd_instr_soller_eq_src/spec'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) for the
    instrument. Values are the maximum divergence angles in degrees,
    as limited by Soller slits located between the radiation source
    and monochromator. Note that *_src_spec is used in place of
    *_src_mono and *_mono_spec if there is no monochromator in use.
;
    _name.category_id             pd_instr
    _name.object_id               soller_eq_src_spec
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_
_pd_instr.source_size_ax
CIF
Axial intrinsic dimension of the radiation source (in
millimetres). The perpendicular to the plane containing the
incident and scattered beam is the axial (*_ax) direction.
Also known as: _pd_instr_source_size_ax
save_pd_instr.source_size_ax

    _definition.id                '_pd_instr.source_size_ax'
    _alias.definition_id          '_pd_instr_source_size_ax'
    _definition.update            2023-01-06
    _description.text
;
    Axial intrinsic dimension of the radiation source (in
    millimetres). The perpendicular to the plane containing the
    incident and scattered beam is the axial (*_ax) direction.
;
    _name.category_id             pd_instr
    _name.object_id               source_size_ax
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_
_pd_instr.source_size_eq
CIF
Equatorial intrinsic dimension of the radiation source (in
millimetres). The equatorial direction is in the plane
containing the incident and scattered beam.
Also known as: _pd_instr_source_size_eq
save_pd_instr.source_size_eq

    _definition.id                '_pd_instr.source_size_eq'
    _alias.definition_id          '_pd_instr_source_size_eq'
    _definition.update            2023-01-06
    _description.text
;
    Equatorial intrinsic dimension of the radiation source (in
    millimetres). The equatorial direction is in the plane
    containing the incident and scattered beam.
;
    _name.category_id             pd_instr
    _name.object_id               source_size_eq
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_
_pd_instr.special_details
CIF
A brief description of the instrument giving
details that cannot be given in other
PD_INSTR entries.
Also known as: _pd_instr_special_details
save_pd_instr.special_details

    _definition.id                '_pd_instr.special_details'
    _alias.definition_id          '_pd_instr_special_details'
    _definition.update            2014-06-20
    _description.text
;
    A brief description of the instrument giving
    details that cannot be given in other
    PD_INSTR entries.
;
    _name.category_id             pd_instr
    _name.object_id               special_details
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_
PD_INSTR_DETECTOR
CIF
This section contains information relevant to the detector
geometry used for the diffraction measurement. For most laboratories,
very little of this information will change, so a standard file
may be prepared and included with each data set.
The term analyser refers to post-diffraction (post-specimen)
monochromator. The analyser may be fixed for specific
wavelength or may be capable of being scanned.
For multiple-detector instruments it may be necessary to loop the
*_anal_detc or *_spec_detc values (for  _pd_instr.dist_*,
_pd_instr.divg_*, _pd_instr.slit_* and  _pd_instr.soller_*) with
the detector ID's (_pd_instr_detector.id).
save_PD_INSTR_DETECTOR

    _definition.id                PD_INSTR_DETECTOR
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2023-01-06
    _description.text
;
    This section contains information relevant to the detector
    geometry used for the diffraction measurement. For most laboratories,
    very little of this information will change, so a standard file
    may be prepared and included with each data set.

    The term analyser refers to post-diffraction (post-specimen)
    monochromator. The analyser may be fixed for specific
    wavelength or may be capable of being scanned.

    For multiple-detector instruments it may be necessary to loop the
    *_anal_detc or *_spec_detc values (for  _pd_instr.dist_*,
    _pd_instr.divg_*, _pd_instr.slit_* and  _pd_instr.soller_*) with
    the detector ID's (_pd_instr_detector.id).
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_INSTR_DETECTOR
    _category_key.name            '_pd_instr_detector.id'

save_
_pd_instr.2theta_monochr_post
CIF
The 2 angle for a post-specimen
monochromator (also called an analyser)
(see also _pd_instr.monochr_post_spec).
Also known as: _pd_instr_2theta_monochr_post
save_pd_instr.2theta_monochr_post

    _definition.id                '_pd_instr.2theta_monochr_post'
    _alias.definition_id          '_pd_instr_2theta_monochr_post'
    _definition.update            2023-01-06
    _description.text
;
    The 2\q angle for a post-specimen
    monochromator (also called an analyser)
    (see also _pd_instr.monochr_post_spec).
;
    _name.category_id             pd_instr_detector
    _name.object_id               2theta_monochr_post
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:180.0
    _units.code                   degrees

save_
_pd_instr.dist_anal_detc
CIF
Specifies the distance in millimetres from the analyser to the detector.
Note that *_spec_detc is used in place of *_anal_detc
if there is no analyser in use.
Also known as: _pd_instr_dist_anal/detc
save_pd_instr.dist_anal_detc

    _definition.id                '_pd_instr.dist_anal_detc'
    _alias.definition_id          '_pd_instr_dist_anal/detc'
    _definition.update            2016-10-20
    _description.text
;
    Specifies the distance in millimetres from the analyser to the detector.
    Note that *_spec_detc is used in place of *_anal_detc
    if there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               dist_anal_detc
    _type.purpose                 Number
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_
_pd_instr.dist_spec_anal
CIF
Specifies distances in millimetres from the specimen to the
analyser. Note that *_spec_detc is used in place of *_spec_anal
if there is no analyser in use.
Also known as: _pd_instr_dist_spec/anal
save_pd_instr.dist_spec_anal

    _definition.id                '_pd_instr.dist_spec_anal'
    _alias.definition_id          '_pd_instr_dist_spec/anal'
    _definition.update            2023-01-06
    _description.text
;
    Specifies distances in millimetres from the specimen to the
    analyser. Note that *_spec_detc is used in place of *_spec_anal
    if there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               dist_spec_anal
    _type.purpose                 Number
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_
_pd_instr.dist_spec_detc
CIF
Specifies distance in millimetres from the specimen to the
detector. Note that *_spec_anal and *_anal_detc are used
instead of *_spec_detc if there is an analyser in use.
Also known as: _pd_instr_dist_spec/detc
save_pd_instr.dist_spec_detc

    _definition.id                '_pd_instr.dist_spec_detc'
    _alias.definition_id          '_pd_instr_dist_spec/detc'
    _definition.update            2023-01-06
    _description.text
;
    Specifies distance in millimetres from the specimen to the
    detector. Note that *_spec_anal and *_anal_detc are used
    instead of *_spec_detc if there is an analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               dist_spec_detc
    _type.purpose                 Number
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_
_pd_instr.divg_ax_anal_detc
CIF
Describes collimation in the axial direction (perpendicular to
the plane containing the incident and diffracted beams) between
the analyser and the detector. Values are the maximum divergence
angles in degrees, as limited by slits or beamline optics other
than Soller slits (see _pd_instr.soller_ax_*). Note that
*_spec_detc is used in place of *_spec_anal and *_anal_detc if
there is no analyser in use.
Also known as: _pd_instr_divg_ax_anal/detc
save_pd_instr.divg_ax_anal_detc

    _definition.id                '_pd_instr.divg_ax_anal_detc'
    _alias.definition_id          '_pd_instr_divg_ax_anal/detc'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the axial direction (perpendicular to
    the plane containing the incident and diffracted beams) between
    the analyser and the detector. Values are the maximum divergence
    angles in degrees, as limited by slits or beamline optics other
    than Soller slits (see _pd_instr.soller_ax_*). Note that
    *_spec_detc is used in place of *_spec_anal and *_anal_detc if
    there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               divg_ax_anal_detc
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_
_pd_instr.divg_ax_spec_anal
CIF
Describes collimation in the axial direction
(perpendicular to the plane containing the incident
and diffracted beams) between the specimen and the analyser.
Values are the maximum divergence angles in
degrees, as limited by slits or beamline optics
other than Soller slits (see _pd_instr.soller_ax_*).
Note that *_spec_detc is used in place of *_spec_anal and *_anal_detc
if there is no analyser in use.
Also known as: _pd_instr_divg_ax_spec/anal
save_pd_instr.divg_ax_spec_anal

    _definition.id                '_pd_instr.divg_ax_spec_anal'
    _alias.definition_id          '_pd_instr_divg_ax_spec/anal'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the axial direction
    (perpendicular to the plane containing the incident
    and diffracted beams) between the specimen and the analyser.
    Values are the maximum divergence angles in
    degrees, as limited by slits or beamline optics
    other than Soller slits (see _pd_instr.soller_ax_*).
    Note that *_spec_detc is used in place of *_spec_anal and *_anal_detc
    if there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               divg_ax_spec_anal
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_
_pd_instr.divg_ax_spec_detc
CIF
Describes collimation in the axial direction
(perpendicular to the plane containing the incident
and diffracted beams) between the specimen and the detector.
Values are the maximum divergence angles in
degrees, as limited by slits or beamline optics
other than Soller slits (see _pd_instr.soller_ax_*). Note that
*_spec_detc is used in place of *_spec_anal and *_anal_detc
if there is no analyser in use.
Also known as: _pd_instr_divg_ax_spec/detc
save_pd_instr.divg_ax_spec_detc

    _definition.id                '_pd_instr.divg_ax_spec_detc'
    _alias.definition_id          '_pd_instr_divg_ax_spec/detc'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the axial direction
    (perpendicular to the plane containing the incident
    and diffracted beams) between the specimen and the detector.
    Values are the maximum divergence angles in
    degrees, as limited by slits or beamline optics
    other than Soller slits (see _pd_instr.soller_ax_*). Note that
    *_spec_detc is used in place of *_spec_anal and *_anal_detc
    if there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               divg_ax_spec_detc
    _type.purpose                 Number
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_
_pd_instr.divg_eq_anal_detc
CIF
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) between the
analyser and the detector. Values are the maximum divergence
angles in degrees, as limited by slits or beamline optics other
than Soller slits (see _pd_instr.soller_eq_*). Note that
*_spec_detc is used in place of *_spec_anal and *_anal_detc if
there is no analyser in use.
Also known as: _pd_instr_divg_eq_anal/detc
save_pd_instr.divg_eq_anal_detc

    _definition.id                '_pd_instr.divg_eq_anal_detc'
    _alias.definition_id          '_pd_instr_divg_eq_anal/detc'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) between the
    analyser and the detector. Values are the maximum divergence
    angles in degrees, as limited by slits or beamline optics other
    than Soller slits (see _pd_instr.soller_eq_*). Note that
    *_spec_detc is used in place of *_spec_anal and *_anal_detc if
    there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               divg_eq_anal_detc
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_
_pd_instr.divg_eq_spec_anal
CIF
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) between the
specimen and the analyser. Values are the maximum divergence
angles in degrees, as limited by slits or beamline optics other
than Soller slits (see _pd_instr.soller_eq_*). Note that
*_spec_detc is used in place of *_spec_anal and *_anal_detc if
there is no analyser in use.
Also known as: _pd_instr_divg_eq_spec/anal
save_pd_instr.divg_eq_spec_anal

    _definition.id                '_pd_instr.divg_eq_spec_anal'
    _alias.definition_id          '_pd_instr_divg_eq_spec/anal'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) between the
    specimen and the analyser. Values are the maximum divergence
    angles in degrees, as limited by slits or beamline optics other
    than Soller slits (see _pd_instr.soller_eq_*). Note that
    *_spec_detc is used in place of *_spec_anal and *_anal_detc if
    there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               divg_eq_spec_anal
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_
_pd_instr.divg_eq_spec_detc
CIF
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) between the
specimen and the detector. Values are the maximum divergence
angles in degrees, as limited by slits or beamline optics other
than Soller slits (see _pd_instr.soller_eq_*). Note that
*_spec_detc is used in place of *_spec_anal and *_anal_detc if
there is no analyser in use.
Also known as: _pd_instr_divg_eq_spec/detc
save_pd_instr.divg_eq_spec_detc

    _definition.id                '_pd_instr.divg_eq_spec_detc'
    _alias.definition_id          '_pd_instr_divg_eq_spec/detc'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) between the
    specimen and the detector. Values are the maximum divergence
    angles in degrees, as limited by slits or beamline optics other
    than Soller slits (see _pd_instr.soller_eq_*). Note that
    *_spec_detc is used in place of *_spec_anal and *_anal_detc if
    there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               divg_eq_spec_detc
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_
_pd_instr.monochr_post_spec
CIF
Indicates the method used to obtain monochromatic radiation.
Use _pd_instr.monochr_pre_spec to describe the primary beam
monochromator (pre-specimen monochromation). Use
_pd_instr.monochr_post_spec to specify the
post-diffraction analyser (post-specimen monochromation).
When a monochromator crystal is used, the material and the
indices of the Bragg reflection are specified.
Note that monochromators may have either 'parallel' or
'antiparallel' orientation. It is assumed that the
geometry is parallel unless specified otherwise.
In a parallel geometry, the position of the monochromator
allows the incident beam and the final post-specimen
and post-monochromator beam to be as close to parallel
as possible. In a parallel geometry, the diffracting
planes in the specimen and monochromator will be parallel
when 2~monochromator~ is equal to 2~specimen~.
For further discussion see R. Jenkins & R. Snyder (1996).
Introduction to X-ray Powder Diffraction,
pp. 164-165. New York: Wiley.
Also known as: _pd_instr_monochr_post_spec
Examples:
Zr filter
Ge 220
none
equatorial mounted graphite (0001)
Si (111), antiparallel
save_pd_instr.monochr_post_spec

    _definition.id                '_pd_instr.monochr_post_spec'
    _alias.definition_id          '_pd_instr_monochr_post_spec'
    _definition.update            2014-10-20
    _description.text
;
    Indicates the method used to obtain monochromatic radiation.
    Use _pd_instr.monochr_pre_spec to describe the primary beam
    monochromator (pre-specimen monochromation). Use
    _pd_instr.monochr_post_spec to specify the
    post-diffraction analyser (post-specimen monochromation).

    When a monochromator crystal is used, the material and the
    indices of the Bragg reflection are specified.

    Note that monochromators may have either 'parallel' or
    'antiparallel' orientation. It is assumed that the
    geometry is parallel unless specified otherwise.
    In a parallel geometry, the position of the monochromator
    allows the incident beam and the final post-specimen
    and post-monochromator beam to be as close to parallel
    as possible. In a parallel geometry, the diffracting
    planes in the specimen and monochromator will be parallel
    when 2\q~monochromator~ is equal to 2\q~specimen~.
    For further discussion see R. Jenkins & R. Snyder (1996).
    Introduction to X-ray Powder Diffraction,
    pp. 164-165. New York: Wiley.
;
    _name.category_id             pd_instr_detector
    _name.object_id               monochr_post_spec
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

    loop_
      _description_example.case
         'Zr filter'
         'Ge 220'
         'none'
         'equatorial mounted graphite (0001)'
         'Si (111), antiparallel'

save_
_pd_instr.slit_ax_anal_detc
CIF
Describes collimation in the axial direction (perpendicular to
the plane containing the incident and diffracted beams) for the
instrument as a slit width (as opposed to a divergence angle).
Values are the width of the slit (in millimetres) defining
collimation between the analyser and the detector. Note that
*_spec_detc is used in place of *_spec_anal and *_anal_detc if
there is no analyser in use.
Also known as: _pd_instr_slit_ax_anal/detc
save_pd_instr.slit_ax_anal_detc

    _definition.id                '_pd_instr.slit_ax_anal_detc'
    _alias.definition_id          '_pd_instr_slit_ax_anal/detc'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the axial direction (perpendicular to
    the plane containing the incident and diffracted beams) for the
    instrument as a slit width (as opposed to a divergence angle).
    Values are the width of the slit (in millimetres) defining
    collimation between the analyser and the detector. Note that
    *_spec_detc is used in place of *_spec_anal and *_anal_detc if
    there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               slit_ax_anal_detc
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_
_pd_instr.slit_ax_spec_anal
CIF
Describes collimation in the axial direction (perpendicular to
the plane containing the incident and diffracted beams) for the
instrument as a slit width (as opposed to a divergence angle).
Values are the width of the slit (in millimetres) defining
collimation between the specimen and the analyser. Note that
*_spec_detc is used in place of *_spec_anal and *_anal_detc if
there is no analyser in use.
Also known as: _pd_instr_slit_ax_spec/anal
save_pd_instr.slit_ax_spec_anal

    _definition.id                '_pd_instr.slit_ax_spec_anal'
    _alias.definition_id          '_pd_instr_slit_ax_spec/anal'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the axial direction (perpendicular to
    the plane containing the incident and diffracted beams) for the
    instrument as a slit width (as opposed to a divergence angle).
    Values are the width of the slit (in millimetres) defining
    collimation between the specimen and the analyser. Note that
    *_spec_detc is used in place of *_spec_anal and *_anal_detc if
    there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               slit_ax_spec_anal
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_
_pd_instr.slit_ax_spec_detc
CIF
Describes collimation in the axial direction (perpendicular to
the plane containing the incident and diffracted beams) for the
instrument as a slit width (as opposed to a divergence angle).
Values are the width of the slit (in millimetres) defining
collimation between the specimen and the detector. Note that
*_spec_detc is used in place of *_spec_anal and *_anal_detc if
there is no analyser in use.
Also known as: _pd_instr_slit_ax_spec/detc
save_pd_instr.slit_ax_spec_detc

    _definition.id                '_pd_instr.slit_ax_spec_detc'
    _alias.definition_id          '_pd_instr_slit_ax_spec/detc'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the axial direction (perpendicular to
    the plane containing the incident and diffracted beams) for the
    instrument as a slit width (as opposed to a divergence angle).
    Values are the width of the slit (in millimetres) defining
    collimation between the specimen and the detector. Note that
    *_spec_detc is used in place of *_spec_anal and *_anal_detc if
    there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               slit_ax_spec_detc
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_
_pd_instr.slit_eq_anal_detc
CIF
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for the instrument
as a slit width (as opposed to a divergence angle). Values are
the width of the slit (in millimetres) defining collimation
between the analyser and the detector. Note that *_spec_detc is
used in place of *_spec_anal and *_anal_detc if there is no
analyser in use.
Also known as: _pd_instr_slit_eq_anal/detc
save_pd_instr.slit_eq_anal_detc

    _definition.id                '_pd_instr.slit_eq_anal_detc'
    _alias.definition_id          '_pd_instr_slit_eq_anal/detc'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) for the instrument
    as a slit width (as opposed to a divergence angle). Values are
    the width of the slit (in millimetres) defining collimation
    between the analyser and the detector. Note that *_spec_detc is
    used in place of *_spec_anal and *_anal_detc if there is no
    analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               slit_eq_anal_detc
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_
_pd_instr.slit_eq_spec_anal
CIF
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for the instrument
as a slit width (as opposed to a divergence angle). Values are
the width of the slit (in millimetres) defining collimation
between the specimen and the analyser. Note that *_spec_detc is
used in place of *_spec_anal and *_anal_detc if there is no
analyser in use.
Also known as: _pd_instr_slit_eq_spec/anal
save_pd_instr.slit_eq_spec_anal

    _definition.id                '_pd_instr.slit_eq_spec_anal'
    _alias.definition_id          '_pd_instr_slit_eq_spec/anal'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) for the instrument
    as a slit width (as opposed to a divergence angle). Values are
    the width of the slit (in millimetres) defining collimation
    between the specimen and the analyser. Note that *_spec_detc is
    used in place of *_spec_anal and *_anal_detc if there is no
    analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               slit_eq_spec_anal
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_
_pd_instr.slit_eq_spec_detc
CIF
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for the instrument
as a slit width (as opposed to a divergence angle). Values are
the width of the slit (in millimetres) defining collimation
between the specimen and the detector. Note that *_spec_detc is
used in place of *_spec_anal and *_anal_detc if there is no
analyser in use.
Also known as: _pd_instr_slit_eq_spec/detc
save_pd_instr.slit_eq_spec_detc

    _definition.id                '_pd_instr.slit_eq_spec_detc'
    _alias.definition_id          '_pd_instr_slit_eq_spec/detc'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) for the instrument
    as a slit width (as opposed to a divergence angle). Values are
    the width of the slit (in millimetres) defining collimation
    between the specimen and the detector. Note that *_spec_detc is
    used in place of *_spec_anal and *_anal_detc if there is no
    analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               slit_eq_spec_detc
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   millimetres

save_
_pd_instr.soller_ax_anal_detc
CIF
Describes collimation in the axial direction (perpendicular to
the plane containing the incident and diffracted beams) for the
instrument. Values are the maximum divergence angles in
degrees, as limited by Soller slits located between the analyser
and the detector. Note that *_spec_detc is used in place of
*_spec_anal and *_anal_detc if there is no analyser in use.
Also known as: _pd_instr_soller_ax_anal/detc
save_pd_instr.soller_ax_anal_detc

    _definition.id                '_pd_instr.soller_ax_anal_detc'
    _alias.definition_id          '_pd_instr_soller_ax_anal/detc'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the axial direction (perpendicular to
    the plane containing the incident and diffracted beams) for the
    instrument. Values are the maximum divergence angles in
    degrees, as limited by Soller slits located between the analyser
    and the detector. Note that *_spec_detc is used in place of
    *_spec_anal and *_anal_detc if there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               soller_ax_anal_detc
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_
_pd_instr.soller_ax_spec_anal
CIF
Describes collimation in the axial direction (perpendicular to
the plane containing the incident and diffracted beams) for the
instrument. Values are the maximum divergence angles in
degrees, as limited by Soller slits located between the specimen
and the analyser. Note that *_spec_detc is used in place of
*_spec_anal and *_anal_detc if there is no analyser in use.
Also known as: _pd_instr_soller_ax_spec/anal
save_pd_instr.soller_ax_spec_anal

    _definition.id                '_pd_instr.soller_ax_spec_anal'
    _alias.definition_id          '_pd_instr_soller_ax_spec/anal'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the axial direction (perpendicular to
    the plane containing the incident and diffracted beams) for the
    instrument. Values are the maximum divergence angles in
    degrees, as limited by Soller slits located between the specimen
    and the analyser. Note that *_spec_detc is used in place of
    *_spec_anal and *_anal_detc if there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               soller_ax_spec_anal
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_
_pd_instr.soller_ax_spec_detc
CIF
Describes collimation in the axial direction (perpendicular to
the plane containing the incident and diffracted beams) for the
instrument. Values are the maximum divergence angles in
degrees, as limited by Soller slits located between the specimen
and the detector. Note that *_spec_detc is used in place of
*_spec_anal and *_anal_detc if there is no analyser in use.
Also known as: _pd_instr_soller_ax_spec/detc
save_pd_instr.soller_ax_spec_detc

    _definition.id                '_pd_instr.soller_ax_spec_detc'
    _alias.definition_id          '_pd_instr_soller_ax_spec/detc'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the axial direction (perpendicular to
    the plane containing the incident and diffracted beams) for the
    instrument. Values are the maximum divergence angles in
    degrees, as limited by Soller slits located between the specimen
    and the detector. Note that *_spec_detc is used in place of
    *_spec_anal and *_anal_detc if there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               soller_ax_spec_detc
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_
_pd_instr.soller_eq_anal_detc
CIF
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for the
instrument. Values are the maximum divergence angles in degrees,
as limited by Soller slits located between the analyser and the
detector. Note that *_spec_detc is used in place of *_spec_anal
and *_anal_detc if there is no analyser in use.
Also known as: _pd_instr_soller_eq_anal/detc
save_pd_instr.soller_eq_anal_detc

    _definition.id                '_pd_instr.soller_eq_anal_detc'
    _alias.definition_id          '_pd_instr_soller_eq_anal/detc'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) for the
    instrument. Values are the maximum divergence angles in degrees,
    as limited by Soller slits located between the analyser and the
    detector. Note that *_spec_detc is used in place of *_spec_anal
    and *_anal_detc if there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               soller_eq_anal_detc
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_
_pd_instr.soller_eq_spec_anal
CIF
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for the
instrument. Values are the maximum divergence angles in degrees,
as limited by Soller slits located between the specimen and the
analyser. Note that *_spec_detc is used in place of *_spec_anal
and *_anal_detc if there is no analyser in use.
Also known as: _pd_instr_soller_eq_spec/anal
save_pd_instr.soller_eq_spec_anal

    _definition.id                '_pd_instr.soller_eq_spec_anal'
    _alias.definition_id          '_pd_instr_soller_eq_spec/anal'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) for the
    instrument. Values are the maximum divergence angles in degrees,
    as limited by Soller slits located between the specimen and the
    analyser. Note that *_spec_detc is used in place of *_spec_anal
    and *_anal_detc if there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               soller_eq_spec_anal
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_
_pd_instr.soller_eq_spec_detc
CIF
Describes collimation in the equatorial plane (the plane
containing the incident and diffracted beams) for the
instrument. Values are the maximum divergence angles in degrees,
as limited by Soller slits located between the specimen and the
detector in use. Note that *_spec_detc is used in place of
*_spec_anal and *_anal_detc if there is no analyser in use.
Also known as: _pd_instr_soller_eq_spec/detc
save_pd_instr.soller_eq_spec_detc

    _definition.id                '_pd_instr.soller_eq_spec_detc'
    _alias.definition_id          '_pd_instr_soller_eq_spec/detc'
    _definition.update            2023-01-06
    _description.text
;
    Describes collimation in the equatorial plane (the plane
    containing the incident and diffracted beams) for the
    instrument. Values are the maximum divergence angles in degrees,
    as limited by Soller slits located between the specimen and the
    detector in use. Note that *_spec_detc is used in place of
    *_spec_anal and *_anal_detc if there is no analyser in use.
;
    _name.category_id             pd_instr_detector
    _name.object_id               soller_eq_spec_detc
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   degrees

save_
_pd_instr_detector.id
CIF
A code which identifies the detector or channel number in a
position-sensitive, energy-dispersive or other multiple-detector
instrument for which individual instrument geometry is being
defined. Note that this code should match the code name used for
_pd_meas.detector_id. Where a single detector is used, this
may be omitted.
save_pd_instr_detector.id

    _definition.id                '_pd_instr_detector.id'
    _definition.update            2023-01-06
    _description.text
;
    A code which identifies the detector or channel number in a
    position-sensitive, energy-dispersive or other multiple-detector
    instrument for which individual instrument geometry is being
    defined. Note that this code should match the code name used for
    _pd_meas.detector_id. Where a single detector is used, this
    may be omitted.
;
    _name.category_id             pd_instr_detector
    _name.object_id               id
    _name.linked_item_id          '_pd_meas.detector_id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_
PD_MEAS_INFO_AUTHOR
CIF
This section contains information about the person(s)
who conducted the measurement.
save_PD_MEAS_INFO_AUTHOR

    _definition.id                PD_MEAS_INFO_AUTHOR
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2016-10-18
    _description.text
;
    This section contains information about the person(s)
    who conducted the measurement.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_MEAS_INFO_AUTHOR

    loop_
      _category_key.name
         '_pd_meas_info_author.diffractogram_id'
         '_pd_meas_info_author.name'

save_
_pd_meas_info_author.address
CIF
The address of the person who measured the data set. If there
is more than one person, this will be looped with
_pd_meas_info_author.name.
Also known as: _pd_meas_info_author_address
save_pd_meas_info_author.address

    _definition.id                '_pd_meas_info_author.address'
    _alias.definition_id          '_pd_meas_info_author_address'
    _definition.update            2023-01-12
    _description.text
;
    The address of the person who measured the data set. If there
    is more than one person, this will be looped with
    _pd_meas_info_author.name.
;
    _name.category_id             pd_meas_info_author
    _name.object_id               address
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_
_pd_meas_info_author.diffractogram_id
CIF
The diffractogram (see _pd_diffractogram.id) to which the author details
relate.
save_pd_meas_info_author.diffractogram_id

    _definition.id                '_pd_meas_info_author.diffractogram_id'
    _definition.update            2023-01-12
    _description.text
;
    The diffractogram (see _pd_diffractogram.id) to which the author details
    relate.
;
    _name.category_id             pd_meas_info_author
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_
_pd_meas_info_author.email
CIF
The e-mail address of the person who measured the data set. If
there is more than one person, this will be looped with
_pd_meas_info_author.name.
Also known as: _pd_meas_info_author_email
save_pd_meas_info_author.email

    _definition.id                '_pd_meas_info_author.email'
    _alias.definition_id          '_pd_meas_info_author_email'
    _definition.update            2014-06-20
    _description.text
;
    The e-mail address of the person who measured the data set. If
    there is more than one person, this will be looped with
    _pd_meas_info_author.name.
;
    _name.category_id             pd_meas_info_author
    _name.object_id               email
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_
_pd_meas_info_author.fax
CIF
The fax number of the person who measured the data set. If
there is more than one person, this will be looped with
_pd_meas_info_author.name. The recommended style is
the international dialing prefix, followed by the area code in
parentheses, followed by the local number with no spaces.
Also known as: _pd_meas_info_author_fax
save_pd_meas_info_author.fax

    _definition.id                '_pd_meas_info_author.fax'
    _alias.definition_id          '_pd_meas_info_author_fax'
    _definition.update            2014-06-20
    _description.text
;
    The fax number of the person who measured the data set. If
    there is more than one person, this will be looped with
    _pd_meas_info_author.name. The recommended style is
    the international dialing prefix, followed by the area code in
    parentheses, followed by the local number with no spaces.
;
    _name.category_id             pd_meas_info_author
    _name.object_id               fax
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_
_pd_meas_info_author.name
CIF
The name of the person who measured the data set. The family
name(s), followed by a comma and including any dynastic
components, precedes the first name(s) or initial(s).
For more than one person use a loop to specify multiple values.
Also known as: _pd_meas_info_author_name
save_pd_meas_info_author.name

    _definition.id                '_pd_meas_info_author.name'
    _alias.definition_id          '_pd_meas_info_author_name'
    _definition.update            2014-06-20
    _description.text
;
    The name of the person who measured the data set. The family
    name(s), followed by a comma and including any dynastic
    components, precedes the first name(s) or initial(s).
    For more than one person use a loop to specify multiple values.
;
    _name.category_id             pd_meas_info_author
    _name.object_id               name
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_
_pd_meas_info_author.phone
CIF
The telephone number of the person who measured the data set.
If there is more than one person, this will be looped with
_pd_meas_info_author.name. The recommended style is
the international dialing prefix, followed by the area code in
parentheses, followed by the local number with no spaces.
Also known as: _pd_meas_info_author_phone
save_pd_meas_info_author.phone

    _definition.id                '_pd_meas_info_author.phone'
    _alias.definition_id          '_pd_meas_info_author_phone'
    _definition.update            2014-06-20
    _description.text
;
    The telephone number of the person who measured the data set.
    If there is more than one person, this will be looped with
    _pd_meas_info_author.name. The recommended style is
    the international dialing prefix, followed by the area code in
    parentheses, followed by the local number with no spaces.
;
    _name.category_id             pd_meas_info_author
    _name.object_id               phone
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_
PD_MEAS_OVERALL
CIF
This section contains information about the conditions used for
the measurement of the diffraction data set, prior to processing
and application of correction terms. While additional
information may be added to the CIF as data are processed and
transported between laboratories (possibly with the addition of
a new _pd_block.id entry), the information in this section of
the CIF will rarely be changed once data collection is complete.
save_PD_MEAS_OVERALL

    _definition.id                PD_MEAS_OVERALL
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2023-01-12
    _description.text
;
    This section contains information about the conditions used for
    the measurement of the diffraction data set, prior to processing
    and application of correction terms. While additional
    information may be added to the CIF as data are processed and
    transported between laboratories (possibly with the addition of
    a new _pd_block.id entry), the information in this section of
    the CIF will rarely be changed once data collection is complete.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_MEAS_OVERALL
    _category_key.name            '_pd_meas_overall.diffractogram_id'

save_
_pd_meas.2theta_fixed
CIF
The 2 diffraction angle in degrees for measurements
in a white-beam fixed-angle experiment. For measurements
where 2 is scanned, see _pd_meas.2theta_scan or
_pd_meas.2theta_range_*.
Also known as: _pd_meas_2theta_fixed
save_pd_meas.2theta_fixed

    _definition.id                '_pd_meas.2theta_fixed'
    _alias.definition_id          '_pd_meas_2theta_fixed'
    _definition.update            2022-10-11
    _description.text
;
    The 2\q diffraction angle in degrees for measurements
    in a white-beam fixed-angle experiment. For measurements
    where 2\q is scanned, see _pd_meas.2theta_scan or
    _pd_meas.2theta_range_*.
;
    _name.category_id             pd_meas_overall
    _name.object_id               2theta_fixed
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:360.0
    _units.code                   degrees

save_
_pd_meas.2theta_fixed_su
CIF
Standard uncertainty of _pd_meas.2theta_fixed.
save_pd_meas.2theta_fixed_su

    _definition.id                '_pd_meas.2theta_fixed_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_meas.2theta_fixed.
;
    _name.category_id             pd_meas_overall
    _name.object_id               2theta_fixed_su
    _name.linked_item_id          '_pd_meas.2theta_fixed'
    _units.code                   degrees

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_meas.2theta_range_inc
CIF
2 diffraction angle increment in degrees used for the
measurement of intensities. These may be used in place of the
_pd_meas.2theta_scan values for data sets measured with a
constant step size.
Also known as: _pd_meas_2theta_range_inc
save_pd_meas.2theta_range_inc

    _definition.id                '_pd_meas.2theta_range_inc'
    _alias.definition_id          '_pd_meas_2theta_range_inc'
    _definition.update            2022-09-28
    _description.text
;
    2\q diffraction angle increment in degrees used for the
    measurement of intensities. These may be used in place of the
    _pd_meas.2theta_scan values for data sets measured with a
    constant step size.
;
    _name.category_id             pd_meas_overall
    _name.object_id               2theta_range_inc
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:360.0
    _units.code                   degrees

save_
_pd_meas.2theta_range_max
CIF
Maximum 2 diffraction angle in degrees used for the
measurement of intensities. These may be used in place of the
_pd_meas.2theta_scan values for data sets measured with a
constant step size.
Also known as: _pd_meas_2theta_range_max
save_pd_meas.2theta_range_max

    _definition.id                '_pd_meas.2theta_range_max'
    _alias.definition_id          '_pd_meas_2theta_range_max'
    _definition.update            2014-06-20
    _description.text
;
    Maximum 2\q diffraction angle in degrees used for the
    measurement of intensities. These may be used in place of the
    _pd_meas.2theta_scan values for data sets measured with a
    constant step size.
;
    _name.category_id             pd_meas_overall
    _name.object_id               2theta_range_max
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:360.0
    _units.code                   degrees

save_
_pd_meas.2theta_range_min
CIF
Minimum 2 diffraction angle in degrees used for the
measurement of intensities. These may be used in place of the
_pd_meas.2theta_scan values for data sets measured with a
constant step size.
Also known as: _pd_meas_2theta_range_min
save_pd_meas.2theta_range_min

    _definition.id                '_pd_meas.2theta_range_min'
    _alias.definition_id          '_pd_meas_2theta_range_min'
    _definition.update            2014-06-20
    _description.text
;
    Minimum 2\q diffraction angle in degrees used for the
    measurement of intensities. These may be used in place of the
    _pd_meas.2theta_scan values for data sets measured with a
    constant step size.
;
    _name.category_id             pd_meas_overall
    _name.object_id               2theta_range_min
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:360.0
    _units.code                   degrees

save_
_pd_meas.angle_chi
CIF
The diffractometer angle in degrees for an instrument with a
Euler circle. The definitions for these angles follow the
convention of International Tables for X-ray Crystallography
(1974), Vol. IV, p. 276.
Also known as: _pd_meas_angle_chi
save_pd_meas.angle_chi

    _definition.id                '_pd_meas.angle_chi'
    _alias.definition_id          '_pd_meas_angle_chi'
    _definition.update            2022-10-11
    _description.text
;
    The diffractometer angle in degrees for an instrument with a
    Euler circle. The definitions for these angles follow the
    convention of International Tables for X-ray Crystallography
    (1974), Vol. IV, p. 276.
;
    _name.category_id             pd_meas_overall
    _name.object_id               angle_chi
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:360.0
    _units.code                   degrees

save_
_pd_meas.angle_chi_su
CIF
Standard uncertainty of _pd_meas.angle_chi.
save_pd_meas.angle_chi_su

    _definition.id                '_pd_meas.angle_chi_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_meas.angle_chi.
;
    _name.category_id             pd_meas_overall
    _name.object_id               angle_chi_su
    _name.linked_item_id          '_pd_meas.angle_chi'
    _units.code                   degrees

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_meas.angle_omega
CIF
The diffractometer angle in degrees for an instrument with a
Euler circle. The definitions for these angles follow the
convention of International Tables for X-ray Crystallography
(1974), Vol. IV, p. 276.
Also known as: _pd_meas_angle_omega
save_pd_meas.angle_omega

    _definition.id                '_pd_meas.angle_omega'
    _alias.definition_id          '_pd_meas_angle_omega'
    _definition.update            2022-10-11
    _description.text
;
    The diffractometer angle in degrees for an instrument with a
    Euler circle. The definitions for these angles follow the
    convention of International Tables for X-ray Crystallography
    (1974), Vol. IV, p. 276.
;
    _name.category_id             pd_meas_overall
    _name.object_id               angle_omega
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:360.0
    _units.code                   degrees

save_
_pd_meas.angle_omega_su
CIF
Standard uncertainty of _pd_meas.angle_omega.
save_pd_meas.angle_omega_su

    _definition.id                '_pd_meas.angle_omega_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_meas.angle_omega.
;
    _name.category_id             pd_meas_overall
    _name.object_id               angle_omega_su
    _name.linked_item_id          '_pd_meas.angle_omega'
    _units.code                   degrees

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_meas.angle_phi
CIF
The diffractometer angle in degrees for an instrument with a
Euler circle. The definitions for these angles follow the
convention of International Tables for X-ray Crystallography
(1974), Vol. IV, p. 276.
Also known as: _pd_meas_angle_phi
save_pd_meas.angle_phi

    _definition.id                '_pd_meas.angle_phi'
    _alias.definition_id          '_pd_meas_angle_phi'
    _definition.update            2022-10-11
    _description.text
;
    The diffractometer angle in degrees for an instrument with a
    Euler circle. The definitions for these angles follow the
    convention of International Tables for X-ray Crystallography
    (1974), Vol. IV, p. 276.
;
    _name.category_id             pd_meas_overall
    _name.object_id               angle_phi
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            -180.0:360.0
    _units.code                   degrees

save_
_pd_meas.angle_phi_su
CIF
Standard uncertainty of _pd_meas.angle_phi.
save_pd_meas.angle_phi_su

    _definition.id                '_pd_meas.angle_phi_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_meas.angle_phi.
;
    _name.category_id             pd_meas_overall
    _name.object_id               angle_phi_su
    _name.linked_item_id          '_pd_meas.angle_phi'
    _units.code                   degrees

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_meas.datetime_initiated
CIF
The date and time of the data-set measurement.
Entries should follow the standard RFC 3339 ABNF format
'yyyy-mm-ddThh:mm:ss{Z|[+-]zz:zz}'. Where possible, give
the time when the measurement was started, rather than
when it was completed.
Also known as: _pd_meas_datetime_initiated
Examples:
1990-07-13T14:40:00Z
2042-12-13T02:37:23Z
2005-03-03T12:02:09.17+09:30
2015-10-30T22:45:00-02:00
1912-02-03T11:47:00Z
1979-09-01T12:00:00Z
save_pd_meas.datetime_initiated

    _definition.id                '_pd_meas.datetime_initiated'
    _alias.definition_id          '_pd_meas_datetime_initiated'
    _definition.update            2022-09-30
    _description.text
;
    The date and time of the data-set measurement.
    Entries should follow the standard RFC 3339 ABNF format
    'yyyy-mm-ddThh:mm:ss{Z|[+-]zz:zz}'. Where possible, give
    the time when the measurement was started, rather than
    when it was completed.
;
    _name.category_id             pd_meas_overall
    _name.object_id               datetime_initiated
    _type.purpose                 Encode
    _type.source                  Assigned
    _type.container               Single
    _type.contents                DateTime

    loop_
      _description_example.case
         1990-07-13T14:40:00Z
         2042-12-13T02:37:23Z
         2005-03-03T12:02:09.17+09:30
         2015-10-30T22:45:00-02:00
         1912-02-03T11:47:00Z
         1979-09-01T12:00:00Z

save_
_pd_meas.number_of_points
CIF
Total number of points in the measured diffractogram.
Also known as: _pd_meas_number_of_points
save_pd_meas.number_of_points

    _definition.id                '_pd_meas.number_of_points'
    _alias.definition_id          '_pd_meas_number_of_points'
    _definition.update            2019-09-25
    _description.text
;
    Total number of points in the measured diffractogram.
;
    _name.category_id             pd_meas_overall
    _name.object_id               number_of_points
    _type.purpose                 Number
    _type.source                  Derived
    _type.container               Single
    _type.contents                Integer
    _enumeration.range            1:
    _units.code                   none

save_
_pd_meas.rocking_angle
CIF
The angular range in degrees through which a specimen
is rotated or oscillated during a measurement step
(see _pd_meas.rocking_axis).
Also known as: _pd_meas_rocking_angle
save_pd_meas.rocking_angle

    _definition.id                '_pd_meas.rocking_angle'
    _alias.definition_id          '_pd_meas_rocking_angle'
    _definition.update            2023-01-22
    _description.text
;
    The angular range in degrees through which a specimen
    is rotated or oscillated during a measurement step
    (see _pd_meas.rocking_axis).
;
    _name.category_id             pd_meas_overall
    _name.object_id               rocking_angle
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0:360.0
    _units.code                   degrees

save_
_pd_meas.rocking_angle_su
CIF
Standard uncertainty of _pd_meas.rocking_angle.
save_pd_meas.rocking_angle_su

    _definition.id                '_pd_meas.rocking_angle_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_meas.rocking_angle.
;
    _name.category_id             pd_meas_overall
    _name.object_id               rocking_angle_su
    _name.linked_item_id          '_pd_meas.rocking_angle'
    _units.code                   degrees

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_meas.rocking_axis
CIF
The axis (or axes) used to rotate or rock the
specimen for better randomization of crystallites
(see _pd_meas.rocking_angle).
Also known as: _pd_meas_rocking_axis
save_pd_meas.rocking_axis

    _definition.id                '_pd_meas.rocking_axis'
    _alias.definition_id          '_pd_meas_rocking_axis'
    _definition.update            2014-06-20
    _description.text
;
    The axis (or axes) used to rotate or rock the
    specimen for better randomization of crystallites
    (see _pd_meas.rocking_angle).
;
    _name.category_id             pd_meas_overall
    _name.object_id               rocking_axis
    _type.purpose                 State
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

    loop_
      _enumeration_set.state
         chi
         omega
         phi

save_
_pd_meas.scan_method
CIF
Code identifying the method for scanning reciprocal space.
The designation `fixed' should be used for measurements where
film, a stationary position-sensitive or area detector
or other non-moving detection mechanism is used to
measure diffraction intensities.
Also known as: _pd_meas_scan_method
save_pd_meas.scan_method

    _definition.id                '_pd_meas.scan_method'
    _alias.definition_id          '_pd_meas_scan_method'
    _definition.update            2014-06-20
    _description.text
;
    Code identifying the method for scanning reciprocal space.
    The designation `fixed' should be used for measurements where
    film, a stationary position-sensitive or area detector
    or other non-moving detection mechanism is used to
    measure diffraction intensities.
;
    _name.category_id             pd_meas_overall
    _name.object_id               scan_method
    _type.purpose                 State
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

    loop_
      _enumeration_set.state
      _enumeration_set.detail
         step                     'step scan'
         cont                     'continuous scan'
         tof                      'time of flight'
         disp                     'energy dispersive'
         fixed                    'stationary detector'

save_
_pd_meas.special_details
CIF
Special details of the diffraction measurement process.
Include information about source instability, degradation etc.
However, this item should not be used to record information
that can be specified in other PD_MEAS entries.
Also known as: _pd_meas_special_details
save_pd_meas.special_details

    _definition.id                '_pd_meas.special_details'
    _alias.definition_id          '_pd_meas_special_details'
    _definition.update            2014-06-20
    _description.text
;
    Special details of the diffraction measurement process.
    Include information about source instability, degradation etc.
    However, this item should not be used to record information
    that can be specified in other PD_MEAS entries.
;
    _name.category_id             pd_meas_overall
    _name.object_id               special_details
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_
_pd_meas.units_of_intensity
CIF
Units for intensity measurements when _pd_meas.intensity_*
is used. Note that use of 'counts' or 'counts per second'
here is strongly discouraged: convert the intensity
measurements to counts and use _pd_meas.counts_* and
_pd_meas.step_count_time instead of _pd_meas.intensity_*.
Also known as: _pd_meas_units_of_intensity
Examples:
estimated from strip chart
arbitrary, from film density
counts, with automatic dead-time correction applied
save_pd_meas.units_of_intensity

    _definition.id                '_pd_meas.units_of_intensity'
    _alias.definition_id          '_pd_meas_units_of_intensity'
    _definition.update            2014-06-20
    _description.text
;
    Units for intensity measurements when _pd_meas.intensity_*
    is used. Note that use of 'counts' or 'counts per second'
    here is strongly discouraged: convert the intensity
    measurements to counts and use _pd_meas.counts_* and
    _pd_meas.step_count_time instead of _pd_meas.intensity_*.
;
    _name.category_id             pd_meas_overall
    _name.object_id               units_of_intensity
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

    loop_
      _description_example.case
         'estimated from strip chart'
         'arbitrary, from film density'
         'counts, with automatic dead-time correction applied'

save_
_pd_meas_overall.diffractogram_id
CIF
The diffractogram (see _pd_diffractogram.id) to which the measurement
conditions relate.
save_pd_meas_overall.diffractogram_id

    _definition.id                '_pd_meas_overall.diffractogram_id'
    _definition.update            2023-01-12
    _description.text
;
    The diffractogram (see _pd_diffractogram.id) to which the measurement
    conditions relate.
;
    _name.category_id             pd_meas_overall
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_
PD_PEAK
CIF
This section contains peak information extracted from the
measured or, if present, the processed diffractogram. Each
peak in this table will have a unique label (see _pd_peak.id).
The reflections and phases associated with each peak will be
specified in other sections (see REFLN and PD_PHASE).
Note that peak positions are customarily determined from the
processed diffractogram and thus corrections for position
and intensity will have been previously applied.
save_PD_PEAK

    _definition.id                PD_PEAK
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2014-06-20
    _description.text
;
    This section contains peak information extracted from the
    measured or, if present, the processed diffractogram. Each
    peak in this table will have a unique label (see _pd_peak.id).
    The reflections and phases associated with each peak will be
    specified in other sections (see REFLN and PD_PHASE).

    Note that peak positions are customarily determined from the
    processed diffractogram and thus corrections for position
    and intensity will have been previously applied.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_PEAK
    _category_key.name            '_pd_peak.id'

save_
_pd_peak.2theta_centroid
CIF
Position of the centroid of a peak as a 2 angle.
Also known as: _pd_peak_2theta_centroid
save_pd_peak.2theta_centroid

    _definition.id                '_pd_peak.2theta_centroid'
    _alias.definition_id          '_pd_peak_2theta_centroid'
    _definition.update            2022-10-11
    _description.text
;
    Position of the centroid of a peak as a 2\q angle.
;
    _name.category_id             pd_peak
    _name.object_id               2theta_centroid
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:180.0
    _units.code                   degrees

save_
_pd_peak.2theta_centroid_su
CIF
Standard uncertainty of _pd_peak.2theta_centroid.
save_pd_peak.2theta_centroid_su

    _definition.id                '_pd_peak.2theta_centroid_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_peak.2theta_centroid.
;
    _name.category_id             pd_peak
    _name.object_id               2theta_centroid_su
    _name.linked_item_id          '_pd_peak.2theta_centroid'
    _units.code                   degrees

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_peak.2theta_maximum
CIF
Position of the maximum of a peak as a 2 angle.
Also known as: _pd_peak_2theta_maximum
save_pd_peak.2theta_maximum

    _definition.id                '_pd_peak.2theta_maximum'
    _alias.definition_id          '_pd_peak_2theta_maximum'
    _definition.update            2022-10-11
    _description.text
;
    Position of the maximum of a peak as a 2\q angle.
;
    _name.category_id             pd_peak
    _name.object_id               2theta_maximum
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:180.0
    _units.code                   degrees

save_
_pd_peak.2theta_maximum_su
CIF
Standard uncertainty of _pd_peak.2theta_maximum.
save_pd_peak.2theta_maximum_su

    _definition.id                '_pd_peak.2theta_maximum_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_peak.2theta_maximum.
;
    _name.category_id             pd_peak
    _name.object_id               2theta_maximum_su
    _name.linked_item_id          '_pd_peak.2theta_maximum'
    _units.code                   degrees

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_peak.d_spacing
CIF
Peak position as a d-spacing in angstroms.
Also known as: _pd_peak_d_spacing
save_pd_peak.d_spacing

    _definition.id                '_pd_peak.d_spacing'
    _alias.definition_id          '_pd_peak_d_spacing'
    _definition.update            2022-10-11
    _description.text
;
    Peak position as a d-spacing in angstroms.
;
    _name.category_id             pd_peak
    _name.object_id               d_spacing
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   angstroms

save_
_pd_peak.d_spacing_su
CIF
Standard uncertainty of _pd_peak.d_spacing.
save_pd_peak.d_spacing_su

    _definition.id                '_pd_peak.d_spacing_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_peak.d_spacing.
;
    _name.category_id             pd_peak
    _name.object_id               d_spacing_su
    _name.linked_item_id          '_pd_peak.d_spacing'
    _units.code                   angstroms

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_peak.id
CIF
An arbitrary code is assigned to each peak. Used to link with
_pd_refln.peak_id so that multiple hkl and/or phase
identifications can be assigned to a single peak.
Each peak will have a unique code. In cases
where two peaks are severely overlapped, it may be
desirable to list them as a single peak.
A peak ID must be included for every peak.
Also known as: _pd_peak_id
save_pd_peak.id

    _definition.id                '_pd_peak.id'
    _alias.definition_id          '_pd_peak_id'
    _definition.update            2014-06-20
    _description.text
;
    An arbitrary code is assigned to each peak. Used to link with
    _pd_refln.peak_id so that multiple hkl and/or phase
    identifications can be assigned to a single peak.
    Each peak will have a unique code. In cases
    where two peaks are severely overlapped, it may be
    desirable to list them as a single peak.

    A peak ID must be included for every peak.
;
    _name.category_id             pd_peak
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Code

save_
_pd_peak.intensity
CIF
Integrated area for the peak, with the same scaling as
the _pd_proc.intensity_* values. It is good practice to
include s.u.'s for these values.
Also known as: _pd_peak_intensity
save_pd_peak.intensity

    _definition.id                '_pd_peak.intensity'
    _alias.definition_id          '_pd_peak_intensity'
    _definition.update            2014-06-20
    _description.text
;
    Integrated area for the peak, with the same scaling as
    the _pd_proc.intensity_* values. It is good practice to
    include s.u.'s for these values.
;
    _name.category_id             pd_peak
    _name.object_id               intensity
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_
_pd_peak.intensity_su
CIF
Standard uncertainty of _pd_peak.intensity.
save_pd_peak.intensity_su

    _definition.id                '_pd_peak.intensity_su'
    _definition.update            2022-09-28
    _description.text
;
    Standard uncertainty of _pd_peak.intensity.
;
    _name.category_id             pd_peak
    _name.object_id               intensity_su
    _name.linked_item_id          '_pd_peak.intensity'
    _units.code                   none

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_peak.pk_height
CIF
The maximum intensity of the peak, either extrapolated
or the highest observed intensity value. The same
scaling is used for the _pd_proc.intensity_* values.
It is good practice to include s.u.'s for these values.
Also known as: _pd_peak_pk_height
save_pd_peak.pk_height

    _definition.id                '_pd_peak.pk_height'
    _alias.definition_id          '_pd_peak_pk_height'
    _definition.update            2014-06-20
    _description.text
;
    The maximum intensity of the peak, either extrapolated
    or the highest observed intensity value. The same
    scaling is used for the _pd_proc.intensity_* values.
    It is good practice to include s.u.'s for these values.
;
    _name.category_id             pd_peak
    _name.object_id               pk_height
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   none

save_
_pd_peak.pk_height_su
CIF
Standard uncertainty of _pd_peak.pk_height.
save_pd_peak.pk_height_su

    _definition.id                '_pd_peak.pk_height_su'
    _definition.update            2022-09-28
    _description.text
;
    Standard uncertainty of _pd_peak.pk_height.
;
    _name.category_id             pd_peak
    _name.object_id               pk_height_su
    _name.linked_item_id          '_pd_peak.pk_height'
    _units.code                   none

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_peak.wavelength_id
CIF
Code identifying the wavelength appropriate for this peak
from the wavelengths in the _diffrn_radiation_ list.
(See _diffrn_radiation_wavelength.id.) Most commonly used
to distinguish K~1~ peaks from K~2~ or to designate
where K~1~ and K~2~ peaks cannot be resolved. For
complex peak tables with multiple superimposed peaks,
specify wavelengths in the reflection table using
_refln.wavelength_id rather than identifying peaks by
wavelength.
Also known as: _pd_peak_wavelength_id
save_pd_peak.wavelength_id

    _definition.id                '_pd_peak.wavelength_id'
    _alias.definition_id          '_pd_peak_wavelength_id'
    _definition.update            2014-06-20
    _description.text
;
    Code identifying the wavelength appropriate for this peak
    from the wavelengths in the _diffrn_radiation_ list.
    (See _diffrn_radiation_wavelength.id.) Most commonly used
    to distinguish K\a~1~ peaks from K\a~2~ or to designate
    where K\a~1~ and K\a~2~ peaks cannot be resolved. For
    complex peak tables with multiple superimposed peaks,
    specify wavelengths in the reflection table using
    _refln.wavelength_id rather than identifying peaks by
    wavelength.
;
    _name.category_id             pd_peak
    _name.object_id               wavelength_id
    _name.linked_item_id          '_diffrn_radiation_wavelength.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Word

save_
_pd_peak.width_2theta
CIF
Peak width as full-width at half-maximum expressed as
a 2 value in degrees.
Also known as: _pd_peak_width_2theta
save_pd_peak.width_2theta

    _definition.id                '_pd_peak.width_2theta'
    _alias.definition_id          '_pd_peak_width_2theta'
    _definition.update            2022-10-11
    _description.text
;
    Peak width as full-width at half-maximum expressed as
    a 2\q value in degrees.
;
    _name.category_id             pd_peak
    _name.object_id               width_2theta
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:180.0
    _units.code                   degrees

save_
_pd_peak.width_2theta_su
CIF
Standard uncertainty of _pd_peak.width_2theta.
save_pd_peak.width_2theta_su

    _definition.id                '_pd_peak.width_2theta_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_peak.width_2theta.
;
    _name.category_id             pd_peak
    _name.object_id               width_2theta_su
    _name.linked_item_id          '_pd_peak.width_2theta'
    _units.code                   degrees

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_peak.width_d_spacing
CIF
Peak width as full-width at half-maximum expressed as
a d-spacing in angstroms.
Also known as: _pd_peak_width_d_spacing
save_pd_peak.width_d_spacing

    _definition.id                '_pd_peak.width_d_spacing'
    _alias.definition_id          '_pd_peak_width_d_spacing'
    _definition.update            2022-10-11
    _description.text
;
    Peak width as full-width at half-maximum expressed as
    a d-spacing in angstroms.
;
    _name.category_id             pd_peak
    _name.object_id               width_d_spacing
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:
    _units.code                   angstroms

save_
_pd_peak.width_d_spacing_su
CIF
Standard uncertainty of _pd_peak.width_d_spacing.
save_pd_peak.width_d_spacing_su

    _definition.id                '_pd_peak.width_d_spacing_su'
    _definition.update            2022-10-27
    _description.text
;
    Standard uncertainty of _pd_peak.width_d_spacing.
;
    _name.category_id             pd_peak
    _name.object_id               width_d_spacing_su
    _name.linked_item_id          '_pd_peak.width_d_spacing'
    _units.code                   angstroms

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
PD_PEAK_OVERALL
CIF
This category describes general aspects of the peak extraction
process.
save_PD_PEAK_OVERALL

    _definition.id                PD_PEAK_OVERALL
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2016-10-18
    _description.text
;
    This category describes general aspects of the peak extraction
    process.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_PEAK_OVERALL

save_
_pd_peak.special_details
CIF
Detailed description of any non-routine processing steps
used for peak determination or other comments
related to the peak table that cannot be given elsewhere.
Also known as: _pd_peak_special_details
save_pd_peak.special_details

    _definition.id                '_pd_peak.special_details'
    _alias.definition_id          '_pd_peak_special_details'
    _definition.update            2014-06-20
    _description.text
;
    Detailed description of any non-routine processing steps
    used for peak determination or other comments
    related to the peak table that cannot be given elsewhere.
;
    _name.category_id             pd_peak_overall
    _name.object_id               special_details
    _type.purpose                 Describe
    _type.source                  Recorded
    _type.container               Single
    _type.contents                Text

save_
PD_PHASE
CIF
This section contains a description of the phases contributing to the powder
diffraction data set. Note that if multiple-phase Rietveld or other
structural analysis is performed, the structural results will be placed in
different data blocks, using CIF entries from the core CIF dictionary.
The _pd_phase_block.id or _pd_phase.id entry points to the CIF block with
structural parameters for each crystalline phase.
save_PD_PHASE

    _definition.id                PD_PHASE
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2023-01-08
    _description.text
;
    This section contains a description of the phases contributing to the powder
    diffraction data set. Note that if multiple-phase Rietveld or other
    structural analysis is performed, the structural results will be placed in
    different data blocks, using CIF entries from the core CIF dictionary.

    The _pd_phase_block.id or _pd_phase.id entry points to the CIF block with
    structural parameters for each crystalline phase.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_PHASE
    _category_key.name            '_pd_phase.id'

save_
_pd_phase.id
CIF
Arbitrary label uniquely identifying a phase.
save_pd_phase.id

    _definition.id                '_pd_phase.id'
    _definition.update            2022-12-03
    _description.text
;
    Arbitrary label uniquely identifying a phase.
;
    _name.category_id             pd_phase
    _name.object_id               id
    _type.purpose                 Key
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_
_pd_phase.name
CIF
The name of the phase. It may be designated as unknown, or by a mineral
name, structure type, chemical formula, or other identifier.
Also known as: _pd_phase_name
Examples:
NIST 640e Silicon standard
Al2O3
malachite
Calcium sulphate hemihydrate. ACME Chemicals, batch #12090.
Olivine#Mg2SiO4
save_pd_phase.name

    _definition.id                '_pd_phase.name'
    _alias.definition_id          '_pd_phase_name'
    _definition.update            2023-01-18
    _description.text
;
    The name of the phase. It may be designated as unknown, or by a mineral
    name, structure type, chemical formula, or other identifier.
;
    _name.category_id             pd_phase
    _name.object_id               name
    _type.purpose                 Describe
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

    loop_
      _description_example.case
         'NIST 640e Silicon standard'
         'Al2O3'
         'malachite'
         'Calcium sulphate hemihydrate. ACME Chemicals, batch #12090.'
         'Olivine#Mg2SiO4'

save_
PD_PHASE_BLOCK
CIF
A table of phases relevant to the current data
block. Each phase is identified by the block identifier
of the data block containing the phase information,
and the _pd_phase.id of the phase contained within
that block.
save_PD_PHASE_BLOCK

    _definition.id                PD_PHASE_BLOCK
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2022-12-03
    _description.text
;
    A table of phases relevant to the current data
    block. Each phase is identified by the block identifier
    of the data block containing the phase information,
    and the _pd_phase.id of the phase contained within
    that block.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_PHASE_BLOCK
    _category_key.name            '_pd_phase_block.id'

save_
_pd_phase_block.id
CIF
A block ID code identifying a block containing phase information.
Also known as: _pd_phase_block_id
save_pd_phase_block.id

    _definition.id                '_pd_phase_block.id'
    _alias.definition_id          '_pd_phase_block_id'
    _definition.update            2023-01-09
    _description.text
;
    A block ID code identifying a block containing phase information.
;
    _name.category_id             pd_phase_block
    _name.object_id               id
    _name.linked_item_id          '_pd_block.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text

save_
_pd_phase_block.phase_id
CIF
A phase id code (see _pd_phase.id) that identifies the phase
contained in the data block pointed to by _pd_phase_block.id
Also known as: _pd_phase_id
save_pd_phase_block.phase_id

    _definition.id                '_pd_phase_block.phase_id'
    _alias.definition_id          '_pd_phase_id'
    _definition.update            2022-12-03
    _description.text
;
    A phase id code (see _pd_phase.id) that identifies the phase
    contained in the data block pointed to by _pd_phase_block.id
;
    _name.category_id             pd_phase_block
    _name.object_id               phase_id
    _name.linked_item_id          '_pd_phase.id'
    _type.purpose                 Link
    _type.source                  Assigned
    _type.container               Single
    _type.contents                Text
    _enumeration.default          .

save_
PD_PHASE_MASS
CIF
This category describes the percent composition by mass of
phases in a specimen. Values are derived from modelling a
particular diffraction measurement on a specimen and should
not be used where the mass composition has been determined
by other means.
Examples:
_audit.schema         Custom
         loop_
         _pd_phase_mass.diffractogram_id
         _pd_phase_mass.phase_id
         _pd_phase_mass.percent
         _pd_phase_mass.percent_su
         A_DIFFRACTOGRAM   PHASE_1   45.45   0.42
         A_DIFFRACTOGRAM   PHASE_2   37.42   0.63
         A_DIFFRACTOGRAM   PHASE_3   17.13   0.53
_audit.schema            Custom
         loop_
         _pd_phase_mass.phase_id
         _pd_phase_mass.percent
         _pd_phase_mass.percent_su
         PHASE_1   45.45   0.42
         PHASE_2   37.42   0.63
         PHASE_3   17.13   0.53
save_PD_PHASE_MASS

    _definition.id                PD_PHASE_MASS
    _definition.scope             Category
    _definition.class             Loop
    _definition.update            2022-12-03
    _description.text
;
    This category describes the percent composition by mass of
    phases in a specimen. Values are derived from modelling a
    particular diffraction measurement on a specimen and should
    not be used where the mass composition has been determined
    by other means.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_PHASE_MASS

    loop_
      _category_key.name
         '_pd_phase_mass.diffractogram_id'
         '_pd_phase_mass.phase_id'

    loop_
      _description_example.case
      _description_example.detail
;
         _audit.schema         Custom

         loop_
         _pd_phase_mass.diffractogram_id
         _pd_phase_mass.phase_id
         _pd_phase_mass.percent
         _pd_phase_mass.percent_su
         A_DIFFRACTOGRAM   PHASE_1   45.45   0.42
         A_DIFFRACTOGRAM   PHASE_2   37.42   0.63
         A_DIFFRACTOGRAM   PHASE_3   17.13   0.53
;
;
         Tabulation of quantitative phase analysis data. The phase masses,
         expressed as percentages of the entire specimen are given, along with
         their associated standard uncertainties. The values are associated with
         one diffractogram and three phases.

         Blocks containing information about more than one phase must set a
         non-default value for _audit.schema.
;

;
         _audit.schema            Custom

         loop_
         _pd_phase_mass.phase_id
         _pd_phase_mass.percent
         _pd_phase_mass.percent_su
         PHASE_1   45.45   0.42
         PHASE_2   37.42   0.63
         PHASE_3   17.13   0.53
;
;
         Tabulation of quantitative phase analysis data. The phase masses,
         expressed as percentages of the entire specimen are given, along with
         their associated standard uncertainties. The values are associated with
         three phases.

         The method of presentation given here would be associated with being
         present in a block which already contains a _pd_diffractogram.id
         data item; the value of _pd_phase_mass.diffractogram_id is linked to
         that value.

         When information about more than one phase is contained in a single
         data block, _audit.schema should have a non-default value.
;

save_
_pd_phase_mass.diffractogram_id
CIF
A diffractogram id to which the phase mass percent value
relates.
save_pd_phase_mass.diffractogram_id

    _definition.id                '_pd_phase_mass.diffractogram_id'
    _definition.update            2022-12-03
    _description.text
;
    A diffractogram id to which the phase mass percent value
    relates.
;
    _name.category_id             pd_phase_mass
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_
_pd_phase_mass.percent
CIF
Total mass of the phase expressed as a percentage of the total
mass of the specimen.
If _pd_qpa_internal_std.mass_percent or _pd_qpa_external_std.k_factor
is present, the values given are assumed to be in absolute terms.
The value of the mass percent given to the internal standard
represents the total crystalline contribution of that standard.
That is, if 1 g of a 90% crystalline internal standard is added
to 3 g of sample, the value of _pd_phase_mass.percent for the
standard is 22.5%.
Also known as: _pd_phase_mass_%
save_pd_phase_mass.percent

    _definition.id                '_pd_phase_mass.percent'
    _alias.definition_id          '_pd_phase_mass_%'
    _definition.update            2023-01-23
    _description.text
;
    Total mass of the phase expressed as a percentage of the total
    mass of the specimen.

    If _pd_qpa_internal_std.mass_percent or _pd_qpa_external_std.k_factor
    is present, the values given are assumed to be in absolute terms.

    The value of the mass percent given to the internal standard
    represents the total crystalline contribution of that standard.
    That is, if 1 g of a 90% crystalline internal standard is added
    to 3 g of sample, the value of _pd_phase_mass.percent for the
    standard is 22.5%.
;
    _name.category_id             pd_phase_mass
    _name.object_id               percent
    _type.purpose                 Measurand
    _type.source                  Derived
    _type.container               Single
    _type.contents                Real
    _enumeration.range            0.0:100.0
    _units.code                   none

save_
_pd_phase_mass.percent_su
CIF
Standard uncertainty of _pd_phase_mass.percent.
save_pd_phase_mass.percent_su

    _definition.id                '_pd_phase_mass.percent_su'
    _definition.update            2022-12-03
    _description.text
;
    Standard uncertainty of _pd_phase_mass.percent.
;
    _name.category_id             pd_phase_mass
    _name.object_id               percent_su
    _name.linked_item_id          '_pd_phase_mass.percent'
    _units.code                   none

    

    _type.purpose                SU
    _type.source                 Derived
    _type.container              Single
    _type.contents               Real


# Following have been imported above:
#_import.get                   [{'file':templ_attr.cif  'save':general_su}]

save_
_pd_phase_mass.phase_id
CIF
The phase (see _pd_phase.id) to which the percent mass relates.
save_pd_phase_mass.phase_id

    _definition.id                '_pd_phase_mass.phase_id'
    _definition.update            2022-12-03
    _description.text
;
    The phase (see _pd_phase.id) to which the percent mass relates.
;
    _name.category_id             pd_phase_mass
    _name.object_id               phase_id
    _name.linked_item_id          '_pd_phase.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_
PD_PREF_ORIENT
CIF
This section contains a description of preferred-orientation
corrections applied to a phase when modelling its contribution
to a histogram.
March-Dollase and spherical harmonics corrections can be given explicitly.
For other methods, use the _pd_pref_orient.special_details.
See Dollase, W. A. (1986). J. Appl. Cryst. 19, 267-272 and
Jarvinen, M. (1993). J. Appl. Cryst. 26, 525-531 for
further information.
save_PD_PREF_ORIENT

    _definition.id                PD_PREF_ORIENT
    _definition.scope             Category
    _definition.class             Set
    _definition.update            2023-01-12
    _description.text
;
    This section contains a description of preferred-orientation
    corrections applied to a phase when modelling its contribution
    to a histogram.

    March-Dollase and spherical harmonics corrections can be given explicitly.
    For other methods, use the _pd_pref_orient.special_details.

    See Dollase, W. A. (1986). J. Appl. Cryst. 19, 267-272 and
    Jarvinen, M. (1993). J. Appl. Cryst. 26, 525-531 for
    further information.
;
    _name.category_id             PD_GROUP
    _name.object_id               PD_PREF_ORIENT

    loop_
      _category_key.name
         '_pd_pref_orient.diffractogram_id'
         '_pd_pref_orient.phase_id'

save_
_pd_pref_orient.diffractogram_id
CIF
The diffractogram (see _pd_diffractogram.id) to which the preferred-
orientation correction relates.
save_pd_pref_orient.diffractogram_id

    _definition.id                '_pd_pref_orient.diffractogram_id'
    _definition.update            2023-01-12
    _description.text
;
    The diffractogram (see _pd_diffractogram.id) to which the preferred-
    orientation correction relates.
;
    _name.category_id             pd_pref_orient
    _name.object_id               diffractogram_id
    _name.linked_item_id          '_pd_diffractogram.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_
_pd_pref_orient.phase_id
CIF
The phase (see _pd_phase.id) to which the preferred-orientation
correction relates.
save_pd_pref_orient.phase_id

    _definition.id                '_pd_pref_orient.phase_id'
    _definition.update            2023-01-12
    _description.text
;
    The phase (see _pd_phase.id) to which the preferred-orientation
    correction relates.
;
    _name.category_id             pd_pref_orient
    _name.object_id               phase_id
    _name.linked_item_id          '_pd_phase.id'
    _type.purpose                 Link
    _type.source                  Related
    _type.container               Single
    _type.contents                Text

save_
_pd_pref_orient.special_details
CIF
Description of the preferred-orientation correction if
such a correction is used, and it cannot be described
as a March-Dollase