##############################################################################
### CIF submission form for results of Rietveld refinements (IUCr journals)###
###                                              Version 10 February 2005  ###
##############################################################################

# This is an electronic "form" for submitting the results of a Rietveld 
# refinement of a model against powder diffraction data to an
# IUCr journal as a Crystallographic Information File (CIF). Full details  
# of the CIF format are given in the paper "The Crystallographic Information 
# File (CIF): a New Standard Archive File for Crystallography" by S. R. Hall,
# F. H. Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. 
#
# The current version of the powder CIF dictionary, which contains definitions
# of the terms staring _pd_,  may be obtained from
# http://www.iucr.org/iucr-top/cif/pd/index.html. Other terms are defined in
# the core CIF dictionary at http://www.iucr.org/iucr-top/cif/core/index.html.
#
# Note that all fields should be numeric or character type EXCEPT those which
# are flagged as 'text' - free-form text of any length may be included in
# these latter fields provided the text block begins and ends with a semicolon
# as the first character of a new line.  Note also that the query marks
# '?' are significant as placeholders, and should not be deleted where a data
# item is not given, UNLESS the accompanying data name is also deleted.
# Lines should not exceed 80 characters in length.  The comments following
# a hash symbol '#' may be deleted if wished.

  
#=============================================================================
data_global
#==============================================================================

loop_
  _audit_conform_dict_name
  _audit_conform_dict_version
  _audit_conform_dict_location
     cif_core.dic .  ftp://ftp.iucr.org/pub/cif_core.dic
     cif_pd.dic . ftp://ftp.iucr.org/pub/cif_pd.dic
     
# 1. SUBMISSION DETAILS

_publ_contact_author_name            ?   # Name of author for correspondence
_publ_contact_author_address             # Address of author for correspondence
; ?
;
_publ_contact_author_email           ?
_publ_contact_author_fax             ?
_publ_contact_author_phone           ?

_publ_contact_letter
; ?
;
   
_publ_requested_journal              ?
_publ_requested_coeditor_name        ?
_publ_requested_category             ?   # Acta Cryst. C: one of FI/FM/FO/AD
                                         # Acta Cryst. E: one of EI/EM/EO/AD
#==============================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?

_journal_date_recd_electronic        ?
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code             ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;         
 
# The loop structure below should contain the names and addresses of all 
# authors, in the required order of publication. Repeat as necessary.

loop_
	_publ_author_name
        _publ_author_footnote
	_publ_author_address
 ?                                   #<--'Last name, first name' 
; ?
;
; ?
;

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

# 4. TEXT (For Acta Cryst. C and E, include the text of your paper in the CIF)

_publ_section_synopsis
;  ?
;
_publ_section_abstract                         
; ?
;          
_publ_section_comment                          
; ?
;
_publ_section_exptl_prep      # Details of the preparation of the sample(s)
                              # should be given here. 
; ?
;
_publ_section_exptl_refinement                  
; ?
;
_publ_section_references
; ?
;
_publ_section_figure_captions
; ?
;
_publ_section_acknowledgements
; ?
;

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

# If more than one structure is reported, sections 5-10 should be completed 
# per structure. For each data set, replace the '?' in the data_? line below
# by a unique identifier.

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

data_?

loop_
  _audit_conform_dict_name
  _audit_conform_dict_version
  _audit_conform_dict_location
     cif_core.dic .  ftp://ftp.iucr.org/pub/cif_core.dic
     cif_pd.dic .  ftp://ftp.iucr.org/pub/cif_pd.dic
     
# 5. CHEMICAL DATA

_chemical_name_systematic                  
; ?
;
_chemical_name_common             ?
_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

_space_group_crystal_system            ?        
_space_group_name_H-M_alt    ?        
_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

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

# 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   ?  # options are 'sigma' (based on measured su's)
                                 # or 'calc' (calculated weights)
_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     ?        

# 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_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               ?        

# Each refinement must be accompanied by a listing of the powder data
# in CIF format. Each listing should be sent as a separate file consisting 
# of one data block containing a single powder profile. The value of 
# _pd_block_diffractogram_id is used to associate each refinement with 
# its corresponding powder profile, since it must match the value
# of _pd_block_id in the file containing the powder data. A template 
# for supplying powder data in CIF format is available by ftp at
# ftp://ftp.iucr.org/pub/rietdataform.cif and an example is given 
# at ftp://ftp.iucr.org/pub/rietdataxmpl.cif.

_pd_block_diffractogram_id        ?  


# 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
   ?   ?   ?   ?   ?   ?   ?   ?

#==============================================================================
# Additional structures (sections 5-10 and associated data_? identifiers)
# may be added at this point.
#==============================================================================

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set.
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./                 
