data_New_Powder_Block

# Added by publ_CIF - use a unique identifier for each data block.

#==============================================================================


# 5. CHEMICAL DATA

_chemical_name_systematic                  
; ?
;
_chemical_name_common             ?
_chemical_formula_iupac          ?        
_chemical_formula_moiety          ?        
_chemical_formula_structural      ?        
_chemical_formula_analytical      ?
_chemical_formula_sum             ?         
_chemical_formula_weight          ?        
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and 
                                          # natural products

loop_                                      
     _atom_type_symbol                     
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source                
     _atom_type_scat_length_neutron       # include if applicable
   ?    ?    ?    ?    ?      ?

#==============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting            ?        
_symmetry_space_group_name_H-M    ?        
_symmetry_space_group_name_Hall   ?

loop_                                      
      _symmetry_equiv_pos_site_id          
      _symmetry_equiv_pos_as_xyz          #<--must include 'x,y,z'
       ?    ?

_cell_length_a                    ?        
_cell_length_b                    ?        
_cell_length_c                    ?        
_cell_angle_alpha                 ?        
_cell_angle_beta                  ?        
_cell_angle_gamma                 ?        
_cell_volume                      ?        
_cell_formula_units_Z             ?        
_cell_measurement_temperature     ?        

_cell_special_details
; ?
;

# The next three fields give the specimen dimensions in mm.  The equatorial 
# plane contains the incident and diffracted beam.

_pd_spec_size_axial               ?       # perpendicular to 
                                          # equatorial plane

_pd_spec_size_equat               ?       # parallel to 
                                          # scattering vector 
                                          # in transmission

_pd_spec_size_thick               ?       # parallel to 
                                          # scattering vector 
                                          # in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                         # This field should be
                                          # used to give details of the 
                                          # container.
; ?
;
_pd_spec_mount_mode               ?       # options are 'reflection' 
                                          # or 'transmission'
    
_pd_spec_shape                    ?       # options are 'cylinder' 
                                          # 'flat_sheet' or 'irregular'

_pd_char_particle_morphology      ?
_pd_char_colour                   ?       # use ICDD colour descriptions


# The following three fields describe the preparation of the specimen.   
# The cooling rate is in K/min.  The pressure at which the sample was  
# prepared is in kPa.  The temperature of preparation is in K.
               
_pd_prep_cool_rate                ?        
_pd_prep_pressure                 ?        
_pd_prep_temperature              ?        

# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_coefficient_mu     ?
_exptl_absorpt_correction_type    ?       # include if applicable
_exptl_absorpt_process_details    ?       # include if applicable
_exptl_absorpt_correction_T_min   ?       # include if applicable
_exptl_absorpt_correction_T_max   ?       # include if applicable

_pd_char_atten_coef_mu_calc ?
_pd_char_atten_coef_mu_obs ?
_exptl_crystal_density_diffrn ?

#==============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;

_diffrn_ambient_temperature       ?       
_diffrn_source                    ?       
_diffrn_source_target             ?
_diffrn_source_type               ?
_diffrn_radiation_type            ?       
_diffrn_measurement_device_type   ?       
_diffrn_detector                  ?       
_diffrn_detector_type             ?       # make or model of detector

_pd_meas_scan_method              ?       # options are 'step', 'cont',
                                          # 'tof', 'fixed' or
                                          # 'disp' (= dispersive)
_pd_meas_special_details
;  ?
;

# The following six items are used for angular dispersive measurements only.

_diffrn_radiation_wavelength      ?        
_diffrn_radiation_monochromator   ?        

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points         ?
_pd_meas_2theta_range_min         ?        
_pd_meas_2theta_range_max         ?        
_pd_meas_2theta_range_inc         ?        

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec           ?        
_pd_instr_dist_spec/detc          ?        
_pd_meas_2theta_fixed             ?        


#==============================================================================

# 8. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function      ?        
_pd_proc_ls_background_function   ?
_pd_proc_ls_pref_orient_corr               
; ?
;

_pd_proc_ls_prof_R_factor         ?        
_pd_proc_ls_prof_wR_factor        ?        
_pd_proc_ls_prof_wR_expected      ?        
_refine_ls_R_I_factor             ?
_refine_ls_R_Fsqd_factor          ?
_refine_ls_R_factor_all           ?

_refine_special_details
; ?
;

_refine_ls_matrix_type            ?        
_refine_ls_weighting_scheme       ?        
_refine_ls_weighting_details      ?
_refine_ls_hydrogen_treatment     ?        
_refine_ls_extinction_method      ?        
_refine_ls_extinction_coef        ?         
_refine_ls_number_parameters      ?        
_refine_ls_number_restraints      ?        
_refine_ls_number_constraints     ? 
_refine_ls_number_reflns	?
     

_refine_ls_structure_factor_coef ?

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all    ?        
      
_refine_ls_restrained_S_all       ?        
_refine_ls_restrained_S_obs       ?
_refine_ls_shift/su_max           ?        
_refine_ls_shift/su_mean          ?

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min         ?        
_pd_proc_2theta_range_max         ?        
_pd_proc_2theta_range_inc         ?        
_pd_proc_wavelength               ?        


_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11).

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions    ?        
_pd_proc_info_data_reduction      ?

# The following items are used to identify the programs used.

_computing_data_collection        ?        
_computing_cell_refinement        ?
_computing_data_reduction         ?                   
_computing_structure_solution     ?        
_computing_structure_refinement   ?       
_computing_molecular_graphics     ?
_computing_publication_material   ?


#==============================================================================


# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
       _atom_site_label                    
       _atom_site_fract_x                  
       _atom_site_fract_y                  
       _atom_site_fract_z                  
       _atom_site_occupancy                
       _atom_site_symmetry_multiplicity
       _atom_site_Wyckoff_symbol
       _atom_site_U_iso_or_equiv           


     ?   ?   ?   ?   ?   ?   ?   ?

# Note: if the displacement parameters were refined anisotropically 
# the U matrices should be given as for single-crystal studies.

loop_
        _atom_site_aniso_label 
        _atom_site_aniso_U_11                                          
        _atom_site_aniso_U_22                                          
        _atom_site_aniso_U_33                                          
        _atom_site_aniso_U_12                                          
        _atom_site_aniso_U_13                                          
        _atom_site_aniso_U_23                                          
        _atom_site_aniso_type_symbol
       ?   ?   ?   ?   ?   ?   ?   ?

#==============================================================================


# 10. MOLECULAR GEOMETRY

_geom_special_details             ?

loop_
       _geom_bond_atom_site_label_1
       _geom_bond_atom_site_label_2
       _geom_bond_distance
       _geom_bond_site_symmetry_1
       _geom_bond_site_symmetry_2
       _geom_bond_publ_flag
   ?   ?   ?   ?   ?   ?

      loop_
      _geom_angle_atom_site_label_1
      _geom_angle_atom_site_label_2
      _geom_angle_atom_site_label_3
      _geom_angle
      _geom_angle_site_symmetry_1
      _geom_angle_site_symmetry_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
   ?   ?   ?   ?   ?   ?   ?   ?

#==============================================================================

# 11. POWDER PROFILE

# Each Rietveld submission must be accompanied by a listing of the powder
# profile.  These should be sent as separate files, each consisting of
# one data block containing a single powder profile.  The _pd_block_id 
# is used to associate each refinement with its corresponding powder profile
# since it must match the field _pd_block_diffractogram_id in section 8.
# The listing of the profile will be submitted to the International Centre
# for Diffraction Data for inclusion in the Powder Diffraction File. 
# The listing will not be included in the printed paper, but a figure
# showing the measured and calculated profiles should be submitted.

 


 
#data_profile

#_pd_block_id      ?


#loop_
#      _pd_proc_point_id                    
#      _pd_proc_2theta_corrected             # one of 
#      _pd_proc_energy_incident              # these 
#      _pd_proc_d_spacing                    # three
#     _pd_proc_intensity_net               
#      _pd_calc_intensity_net               
#      _pd_proc_ls_weight                   
#
#      ?     ?     ?     ?     ?     ?     ?

            






