#=============================================================================
# Example powder cif for a multiple phase/multiple data set refinement
#=============================================================================
# This powder cif shows how to describe the Rietveld refinement of a 
# two-phase (nickel and silicon) mixture against two sets of powder 
# diffraction data using a unique value of _pd_block_id for each data 
# block and pointers from one data block to another to show how the 
# results and data are linked. The powder diffraction data are included 
# in this cif, but have been truncated for brevity. 
#
# The data blocks and their ID's are as follows:
#
# Data block         _pd_block_id 
# ----------         ------------
# data_NISI_publ     (none)        (publication details)
# data_NISI_overall   2002-12-22T17:32|NISI|Brian_H._Toby|Overall    
#   (overall Rietveld results)
# data_NISI_phase_1   2002-12-22T17:32|NISI_phase1|Brian_H._Toby||   
#   (information for phase 1, nickel)
# data_NISI_phase_2   2002-12-22T17:32|NISI_phase2|Brian_H._Toby||   
#   (information for phase 2, silicon)
# data_NISI_p_01      2002-12-22T17:32|NISI_H_01|Brian_H._Toby|GPD   
#   (first powder profile)
# data_NISI_p_02      2002-12-22T17:32|NISI_H_02|Brian_H._Toby|GPD   
#   (second powder profile)
#
# (This CIF was adapted from a sample file distributed as part of the 
# [NIST] CIFTOOLS software (http://www.ncnr.nist.gov/xtal/software/cif/)
# with the kind permission of Dr B. H. Toby. The original CIF can be 
# obtained from ftp://ftp.ncnr.nist.gov/pub/cryst/cif/NISI.cif.) 


#=============================================================================
# PUBLICATION DETAILS
#=============================================================================

data_NISI_publ

loop_
  _audit_conform_dict_name
  _audit_conform_dict_version
  _audit_conform_dict_location
     cif_core.dic 2.3  ftp://ftp.iucr.org/pub/cif_core.dic
     cif_pd.dic 1.0  ftp://ftp.iucr.org/pub/cif_pd.dic


_audit_creation_method                 "from EXP file using GSAS2CIF"
_audit_creation_date                   2002-12-22T17:32
_audit_author_name                     "Brian H. Toby"
_audit_update_record
; 2002-12-22T17:32  Initial CIF as created by GSAS2CIF
  2005-02-11T14:35  Long data loops truncated for brevity, NJA
;

# 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
; ?
;

#=============================================================================
# OVERALL RESULTS OF THE RIETVELD REFINEMENT
#=============================================================================

data_NISI_overall

_pd_block_id   2002-12-22T17:32|NISI|Brian_H._Toby|Overall
  
# 5. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be placed in a separate 
#  block for each sample and linked to the appropriate diffraction 
#  and crystal data blocks using pointers.)

# The following three fields describe the preparation of the material.
# 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              ?

_pd_char_colour                   ?       # use ICDD colour descriptions

#==============================================================================
# 6. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details
; ?
;
_pd_proc_ls_special_details
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_ls_weighting_scheme       ?
_refine_ls_weighting_details      ?
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      ?
_refine_ls_extinction_coef        ?
_refine_ls_number_constraints     ?

_refine_ls_restrained_S_all       ?
_refine_ls_restrained_S_obs       ?
_refine_ls_shift/su_max                0.08
_refine_ls_shift/su_mean               0.00
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           33
_refine_ls_goodness_of_fit_all         1.50
_refine_ls_number_restraints           0

# Overall powder R-factors

_pd_proc_ls_prof_R_factor              0.0271
_pd_proc_ls_prof_wR_factor             0.0370
_refine_ls_matrix_type                 full

# pointers to the data blocks containing information on the phases
loop_   
  _pd_phase_block_id
      2002-12-22T17:32|NISI_phase1|Brian_H._Toby||
      2002-12-22T17:32|NISI_phase2|Brian_H._Toby||

# pointers to the data blocks containing the powder diffraction data
loop_   
  _pd_block_diffractogram_id
      2002-12-22T17:32|NISI_H_01|Brian_H._Toby|GPD
      2002-12-22T17:32|NISI_H_02|Brian_H._Toby|GPD

#=============================================================================
# INFORMATION FOR PHASE 1 (Nickel)
#=============================================================================

data_NISI_phase_1

_pd_block_id    2002-12-22T17:32|NISI_phase1|Brian_H._Toby||

# pointers to the data blocks containing powder diffraction data for phase 1
loop_   
  _pd_block_diffractogram_id
    2002-12-22T17:32|NISI_H_01|Brian_H._Toby|GPD
    2002-12-22T17:32|NISI_H_02|Brian_H._Toby|GPD

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_chemical_name_systematic         nickel
_chemical_name_common             nickel
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and
                                          # natural products

_cell_measurement_temperature     ?

_cell_special_details
; ?
;

_geom_special_details             ?

_pd_char_particle_morphology      ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution     ?

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

# 8. Phase information from GSAS

_pd_phase_name                         nickel				
_cell_length_a                         3.523433(29)
_cell_length_b                         3.523433
_cell_length_c                         3.523433
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           43.74194
_space_group_crystal_system            cubic
_space_group_name_H-M_alt              'F m -3 m'
_space_group_name_Hall                 '-F 4 2 3'
loop_ 
  _symmetry_equiv_pos_site_id 
  _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 +z,+x,+y 
       3 +y,+z,+x 
       4 +x,+y,-z 
       5 -z,+x,+y 
       6 +y,-z,+x 
       7 -z,+x,-y 
       8 -y,-z,+x 
       9 +y,-z,-x 
      10 -x,+y,-z 
      11 -z,-x,+y 
      12 +x,-y,-z 
      13 +y,+x,+z 
      14 +z,+y,+x 
      15 +x,+z,+y 
      16 +y,+x,-z 
      17 -z,+y,+x 
      18 +x,-z,+y 
      19 -z,+y,-x 
      20 -x,-z,+y 
      21 +x,-z,-y 
      22 -y,+x,-z 
      23 -z,-y,+x 
      24 +y,-x,-z 
      25 -x,-y,-z 
      26 -z,-x,-y 
      27 -y,-z,-x 
      28 -x,-y,+z 
      29 +z,-x,-y 
      30 -y,+z,-x 
      31 +z,-x,+y 
      32 +y,+z,-x 
      33 -y,+z,+x 
      34 +x,-y,+z 
      35 +z,+x,-y 
      36 -x,+y,+z 
      37 -y,-x,-z 
      38 -z,-y,-x 
      39 -x,-z,-y 
      40 -y,-x,+z 
      41 +z,-y,-x 
      42 -x,+z,-y 
      43 +z,-y,+x 
      44 +x,+z,-y 
      45 -x,+z,+y 
      46 +y,-x,+z 
      47 +z,+y,-x 
      48 -y,+x,+z 
      49 +x,+y+1/2,+z+1/2 
      50 +z,+x+1/2,+y+1/2 
      51 +y,+z+1/2,+x+1/2 
      52 +x,+y+1/2,-z+1/2 
      53 -z,+x+1/2,+y+1/2 
      54 +y,-z+1/2,+x+1/2 
      55 -z,+x+1/2,-y+1/2 
      56 -y,-z+1/2,+x+1/2 
      57 +y,-z+1/2,-x+1/2 
      58 -x,+y+1/2,-z+1/2 
      59 -z,-x+1/2,+y+1/2 
      60 +x,-y+1/2,-z+1/2 
      61 +y,+x+1/2,+z+1/2 
      62 +z,+y+1/2,+x+1/2 
      63 +x,+z+1/2,+y+1/2 
      64 +y,+x+1/2,-z+1/2 
      65 -z,+y+1/2,+x+1/2 
      66 +x,-z+1/2,+y+1/2 
      67 -z,+y+1/2,-x+1/2 
      68 -x,-z+1/2,+y+1/2 
      69 +x,-z+1/2,-y+1/2 
      70 -y,+x+1/2,-z+1/2 
      71 -z,-y+1/2,+x+1/2 
      72 +y,-x+1/2,-z+1/2 
      73 -x,-y+1/2,-z+1/2 
      74 -z,-x+1/2,-y+1/2 
      75 -y,-z+1/2,-x+1/2 
      76 -x,-y+1/2,+z+1/2 
      77 +z,-x+1/2,-y+1/2 
      78 -y,+z+1/2,-x+1/2 
      79 +z,-x+1/2,+y+1/2 
      80 +y,+z+1/2,-x+1/2 
      81 -y,+z+1/2,+x+1/2 
      82 +x,-y+1/2,+z+1/2 
      83 +z,+x+1/2,-y+1/2 
      84 -x,+y+1/2,+z+1/2 
      85 -y,-x+1/2,-z+1/2 
      86 -z,-y+1/2,-x+1/2 
      87 -x,-z+1/2,-y+1/2 
      88 -y,-x+1/2,+z+1/2 
      89 +z,-y+1/2,-x+1/2 
      90 -x,+z+1/2,-y+1/2 
      91 +z,-y+1/2,+x+1/2 
      92 +x,+z+1/2,-y+1/2 
      93 -x,+z+1/2,+y+1/2 
      94 +y,-x+1/2,+z+1/2 
      95 +z,+y+1/2,-x+1/2 
      96 -y,+x+1/2,+z+1/2 
      97 +x+1/2,+y,+z+1/2 
      98 +z+1/2,+x,+y+1/2 
      99 +y+1/2,+z,+x+1/2 
     100 +x+1/2,+y,-z+1/2 
     101 -z+1/2,+x,+y+1/2 
     102 +y+1/2,-z,+x+1/2 
     103 -z+1/2,+x,-y+1/2 
     104 -y+1/2,-z,+x+1/2 
     105 +y+1/2,-z,-x+1/2 
     106 -x+1/2,+y,-z+1/2 
     107 -z+1/2,-x,+y+1/2 
     108 +x+1/2,-y,-z+1/2 
     109 +y+1/2,+x,+z+1/2 
     110 +z+1/2,+y,+x+1/2 
     111 +x+1/2,+z,+y+1/2 
     112 +y+1/2,+x,-z+1/2 
     113 -z+1/2,+y,+x+1/2 
     114 +x+1/2,-z,+y+1/2 
     115 -z+1/2,+y,-x+1/2 
     116 -x+1/2,-z,+y+1/2 
     117 +x+1/2,-z,-y+1/2 
     118 -y+1/2,+x,-z+1/2 
     119 -z+1/2,-y,+x+1/2 
     120 +y+1/2,-x,-z+1/2 
     121 -x+1/2,-y,-z+1/2 
     122 -z+1/2,-x,-y+1/2 
     123 -y+1/2,-z,-x+1/2 
     124 -x+1/2,-y,+z+1/2 
     125 +z+1/2,-x,-y+1/2 
     126 -y+1/2,+z,-x+1/2 
     127 +z+1/2,-x,+y+1/2 
     128 +y+1/2,+z,-x+1/2 
     129 -y+1/2,+z,+x+1/2 
     130 +x+1/2,-y,+z+1/2 
     131 +z+1/2,+x,-y+1/2 
     132 -x+1/2,+y,+z+1/2 
     133 -y+1/2,-x,-z+1/2 
     134 -z+1/2,-y,-x+1/2 
     135 -x+1/2,-z,-y+1/2 
     136 -y+1/2,-x,+z+1/2 
     137 +z+1/2,-y,-x+1/2 
     138 -x+1/2,+z,-y+1/2 
     139 +z+1/2,-y,+x+1/2 
     140 +x+1/2,+z,-y+1/2 
     141 -x+1/2,+z,+y+1/2 
     142 +y+1/2,-x,+z+1/2 
     143 +z+1/2,+y,-x+1/2 
     144 -y+1/2,+x,+z+1/2 
     145 +x+1/2,+y+1/2,+z 
     146 +z+1/2,+x+1/2,+y 
     147 +y+1/2,+z+1/2,+x 
     148 +x+1/2,+y+1/2,-z 
     149 -z+1/2,+x+1/2,+y 
     150 +y+1/2,-z+1/2,+x 
     151 -z+1/2,+x+1/2,-y 
     152 -y+1/2,-z+1/2,+x 
     153 +y+1/2,-z+1/2,-x 
     154 -x+1/2,+y+1/2,-z 
     155 -z+1/2,-x+1/2,+y 
     156 +x+1/2,-y+1/2,-z 
     157 +y+1/2,+x+1/2,+z 
     158 +z+1/2,+y+1/2,+x 
     159 +x+1/2,+z+1/2,+y 
     160 +y+1/2,+x+1/2,-z 
     161 -z+1/2,+y+1/2,+x 
     162 +x+1/2,-z+1/2,+y 
     163 -z+1/2,+y+1/2,-x 
     164 -x+1/2,-z+1/2,+y 
     165 +x+1/2,-z+1/2,-y 
     166 -y+1/2,+x+1/2,-z 
     167 -z+1/2,-y+1/2,+x 
     168 +y+1/2,-x+1/2,-z 
     169 -x+1/2,-y+1/2,-z 
     170 -z+1/2,-x+1/2,-y 
     171 -y+1/2,-z+1/2,-x 
     172 -x+1/2,-y+1/2,+z 
     173 +z+1/2,-x+1/2,-y 
     174 -y+1/2,+z+1/2,-x 
     175 +z+1/2,-x+1/2,+y 
     176 +y+1/2,+z+1/2,-x 
     177 -y+1/2,+z+1/2,+x 
     178 +x+1/2,-y+1/2,+z 
     179 +z+1/2,+x+1/2,-y 
     180 -x+1/2,+y+1/2,+z 
     181 -y+1/2,-x+1/2,-z 
     182 -z+1/2,-y+1/2,-x 
     183 -x+1/2,-z+1/2,-y 
     184 -y+1/2,-x+1/2,+z 
     185 +z+1/2,-y+1/2,-x 
     186 -x+1/2,+z+1/2,-y 
     187 +z+1/2,-y+1/2,+x 
     188 +x+1/2,+z+1/2,-y 
     189 -x+1/2,+z+1/2,+y 
     190 +y+1/2,-x+1/2,+z 
     191 +z+1/2,+y+1/2,-x 
     192 -y+1/2,+x+1/2,+z 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_adp_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
Ni Nickel  0.0  0.0  0.0  1.0  Uiso  0.00435(10)  4

loop_ 
   _atom_type_symbol
   _atom_type_number_in_cell
      Ni  4.0        
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  Ni
_chemical_formula_weight               58.71
_cell_formula_units_Z                  4

# MOLECULAR GEOMETRY

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
   ?   ?   ?   ?   ?   ?   ?   ?

#=============================================================================
# INFORMATION FOR PHASE 2 (Silicon)
#=============================================================================

data_NISI_phase_2

_pd_block_id   2002-12-22T17:32|NISI_phase2|Brian_H._Toby||

# pointers to the data blocks containing powder diffraction data for phase 2
loop_   
   _pd_block_diffractogram_id
       2002-12-22T17:32|NISI_H_01|Brian_H._Toby|GPD
       2002-12-22T17:32|NISI_H_02|Brian_H._Toby|GPD

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_chemical_name_systematic        silicon
_chemical_name_common            silicon
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and
                                          # natural products


_cell_measurement_temperature     ?

_cell_special_details
; ?
;

_geom_special_details             ?

_pd_char_particle_morphology      ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution     ?

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

# 8. Phase information from GSAS

_pd_phase_name                         Silicon	
_cell_length_a                         5.42957(9)
_cell_length_b                         5.42957
_cell_length_c                         5.42957
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           160.06508
_space_group_crystal_system            cubic
_space_group_name_H-M_alt              'F d -3 m'
_space_group_name_Hall                 '-F 4vw 2vw'
loop_ 
  _symmetry_equiv_pos_site_id 
  _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 +z,+x,+y 
       3 +y,+z,+x 
       4 +x+1/4,+y+1/4,-z 
       5 -z,+x+1/4,+y+1/4 
       6 +y+1/4,-z,+x+1/4 
       7 -z+1/4,+x+1/2,-y+3/4 
       8 -y+3/4,-z+1/4,+x+1/2 
       9 +y+1/2,-z+1/4,-x+3/4 
      10 -x+3/4,+y+1/2,-z+1/4 
      11 -z+1/4,-x+3/4,+y+1/2 
      12 +x+1/2,-y+3/4,-z+1/4 
      13 +y,+x,+z 
      14 +z,+y,+x 
      15 +x,+z,+y 
      16 +y+1/4,+x+1/4,-z 
      17 -z,+y+1/4,+x+1/4 
      18 +x+1/4,-z,+y+1/4 
      19 -z+1/4,+y+1/2,-x+3/4 
      20 -x+3/4,-z+1/4,+y+1/2 
      21 +x+1/2,-z+1/4,-y+3/4 
      22 -y+3/4,+x+1/2,-z+1/4 
      23 -z+1/4,-y+3/4,+x+1/2 
      24 +y+1/2,-x+3/4,-z+1/4 
      25 -x,-y,-z 
      26 -z,-x,-y 
      27 -y,-z,-x 
      28 -x+3/4,-y+3/4,+z 
      29 +z,-x+3/4,-y+3/4 
      30 -y+3/4,+z,-x+3/4 
      31 +z+3/4,-x+1/2,+y+1/4 
      32 +y+1/4,+z+3/4,-x+1/2 
      33 -y+1/2,+z+3/4,+x+1/4 
      34 +x+1/4,-y+1/2,+z+3/4 
      35 +z+3/4,+x+1/4,-y+1/2 
      36 -x+1/2,+y+1/4,+z+3/4 
      37 -y,-x,-z 
      38 -z,-y,-x 
      39 -x,-z,-y 
      40 -y+3/4,-x+3/4,+z 
      41 +z,-y+3/4,-x+3/4 
      42 -x+3/4,+z,-y+3/4 
      43 +z+3/4,-y+1/2,+x+1/4 
      44 +x+1/4,+z+3/4,-y+1/2 
      45 -x+1/2,+z+3/4,+y+1/4 
      46 +y+1/4,-x+1/2,+z+3/4 
      47 +z+3/4,+y+1/4,-x+1/2 
      48 -y+1/2,+x+1/4,+z+3/4 
      49 +x,+y+1/2,+z+1/2 
      50 +z,+x+1/2,+y+1/2 
      51 +y,+z+1/2,+x+1/2 
      52 +x+1/4,+y+3/4,-z+1/2 
      53 -z,+x+3/4,+y+3/4 
      54 +y+1/4,-z+1/2,+x+3/4 
      55 -z+1/4,+x,-y+1/4 
      56 -y+3/4,-z+3/4,+x 
      57 +y+1/2,-z+3/4,-x+1/4 
      58 -x+3/4,+y,-z+3/4 
      59 -z+1/4,-x+1/4,+y 
      60 +x+1/2,-y+1/4,-z+3/4 
      61 +y,+x+1/2,+z+1/2 
      62 +z,+y+1/2,+x+1/2 
      63 +x,+z+1/2,+y+1/2 
      64 +y+1/4,+x+3/4,-z+1/2 
      65 -z,+y+3/4,+x+3/4 
      66 +x+1/4,-z+1/2,+y+3/4 
      67 -z+1/4,+y,-x+1/4 
      68 -x+3/4,-z+3/4,+y 
      69 +x+1/2,-z+3/4,-y+1/4 
      70 -y+3/4,+x,-z+3/4 
      71 -z+1/4,-y+1/4,+x 
      72 +y+1/2,-x+1/4,-z+3/4 
      73 -x,-y+1/2,-z+1/2 
      74 -z,-x+1/2,-y+1/2 
      75 -y,-z+1/2,-x+1/2 
      76 -x+3/4,-y+1/4,+z+1/2 
      77 +z,-x+1/4,-y+1/4 
      78 -y+3/4,+z+1/2,-x+1/4 
      79 +z+3/4,-x,+y+3/4 
      80 +y+1/4,+z+1/4,-x 
      81 -y+1/2,+z+1/4,+x+3/4 
      82 +x+1/4,-y,+z+1/4 
      83 +z+3/4,+x+3/4,-y 
      84 -x+1/2,+y+3/4,+z+1/4 
      85 -y,-x+1/2,-z+1/2 
      86 -z,-y+1/2,-x+1/2 
      87 -x,-z+1/2,-y+1/2 
      88 -y+3/4,-x+1/4,+z+1/2 
      89 +z,-y+1/4,-x+1/4 
      90 -x+3/4,+z+1/2,-y+1/4 
      91 +z+3/4,-y,+x+3/4 
      92 +x+1/4,+z+1/4,-y 
      93 -x+1/2,+z+1/4,+y+3/4 
      94 +y+1/4,-x,+z+1/4 
      95 +z+3/4,+y+3/4,-x 
      96 -y+1/2,+x+3/4,+z+1/4 
      97 +x+1/2,+y,+z+1/2 
      98 +z+1/2,+x,+y+1/2 
      99 +y+1/2,+z,+x+1/2 
     100 +x+3/4,+y+1/4,-z+1/2 
     101 -z+1/2,+x+1/4,+y+3/4 
     102 +y+3/4,-z,+x+3/4 
     103 -z+3/4,+x+1/2,-y+1/4 
     104 -y+1/4,-z+1/4,+x 
     105 +y,-z+1/4,-x+1/4 
     106 -x+1/4,+y+1/2,-z+3/4 
     107 -z+3/4,-x+3/4,+y 
     108 +x,-y+3/4,-z+3/4 
     109 +y+1/2,+x,+z+1/2 
     110 +z+1/2,+y,+x+1/2 
     111 +x+1/2,+z,+y+1/2 
     112 +y+3/4,+x+1/4,-z+1/2 
     113 -z+1/2,+y+1/4,+x+3/4 
     114 +x+3/4,-z,+y+3/4 
     115 -z+3/4,+y+1/2,-x+1/4 
     116 -x+1/4,-z+1/4,+y 
     117 +x,-z+1/4,-y+1/4 
     118 -y+1/4,+x+1/2,-z+3/4 
     119 -z+3/4,-y+3/4,+x 
     120 +y,-x+3/4,-z+3/4 
     121 -x+1/2,-y,-z+1/2 
     122 -z+1/2,-x,-y+1/2 
     123 -y+1/2,-z,-x+1/2 
     124 -x+1/4,-y+3/4,+z+1/2 
     125 +z+1/2,-x+3/4,-y+1/4 
     126 -y+1/4,+z,-x+1/4 
     127 +z+1/4,-x+1/2,+y+3/4 
     128 +y+3/4,+z+3/4,-x 
     129 -y,+z+3/4,+x+3/4 
     130 +x+3/4,-y+1/2,+z+1/4 
     131 +z+1/4,+x+1/4,-y 
     132 -x,+y+1/4,+z+1/4 
     133 -y+1/2,-x,-z+1/2 
     134 -z+1/2,-y,-x+1/2 
     135 -x+1/2,-z,-y+1/2 
     136 -y+1/4,-x+3/4,+z+1/2 
     137 +z+1/2,-y+3/4,-x+1/4 
     138 -x+1/4,+z,-y+1/4 
     139 +z+1/4,-y+1/2,+x+3/4 
     140 +x+3/4,+z+3/4,-y 
     141 -x,+z+3/4,+y+3/4 
     142 +y+3/4,-x+1/2,+z+1/4 
     143 +z+1/4,+y+1/4,-x 
     144 -y,+x+1/4,+z+1/4 
     145 +x+1/2,+y+1/2,+z 
     146 +z+1/2,+x+1/2,+y 
     147 +y+1/2,+z+1/2,+x 
     148 +x+3/4,+y+3/4,-z 
     149 -z+1/2,+x+3/4,+y+1/4 
     150 +y+3/4,-z+1/2,+x+1/4 
     151 -z+3/4,+x,-y+3/4 
     152 -y+1/4,-z+3/4,+x+1/2 
     153 +y,-z+3/4,-x+3/4 
     154 -x+1/4,+y,-z+1/4 
     155 -z+3/4,-x+1/4,+y+1/2 
     156 +x,-y+1/4,-z+1/4 
     157 +y+1/2,+x+1/2,+z 
     158 +z+1/2,+y+1/2,+x 
     159 +x+1/2,+z+1/2,+y 
     160 +y+3/4,+x+3/4,-z 
     161 -z+1/2,+y+3/4,+x+1/4 
     162 +x+3/4,-z+1/2,+y+1/4 
     163 -z+3/4,+y,-x+3/4 
     164 -x+1/4,-z+3/4,+y+1/2 
     165 +x,-z+3/4,-y+3/4 
     166 -y+1/4,+x,-z+1/4 
     167 -z+3/4,-y+1/4,+x+1/2 
     168 +y,-x+1/4,-z+1/4 
     169 -x+1/2,-y+1/2,-z 
     170 -z+1/2,-x+1/2,-y 
     171 -y+1/2,-z+1/2,-x 
     172 -x+1/4,-y+1/4,+z 
     173 +z+1/2,-x+1/4,-y+3/4 
     174 -y+1/4,+z+1/2,-x+3/4 
     175 +z+1/4,-x,+y+1/4 
     176 +y+3/4,+z+1/4,-x+1/2 
     177 -y,+z+1/4,+x+1/4 
     178 +x+3/4,-y,+z+3/4 
     179 +z+1/4,+x+3/4,-y+1/2 
     180 -x,+y+3/4,+z+3/4 
     181 -y+1/2,-x+1/2,-z 
     182 -z+1/2,-y+1/2,-x 
     183 -x+1/2,-z+1/2,-y 
     184 -y+1/4,-x+1/4,+z 
     185 +z+1/2,-y+1/4,-x+3/4 
     186 -x+1/4,+z+1/2,-y+3/4 
     187 +z+1/4,-y,+x+1/4 
     188 +x+3/4,+z+1/4,-y+1/2 
     189 -x,+z+1/4,+y+1/4 
     190 +y+3/4,-x,+z+3/4 
     191 +z+1/4,+y+3/4,-x+1/2 
     192 -y,+x+3/4,+z+3/4 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_adp_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
Si Silicon  0.125  0.125   0.125   1.0  Uiso  0.00540(21)  8

loop_ 
   _atom_type_symbol
   _atom_type_number_in_cell
      Si  8.0        
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  Si
_chemical_formula_weight               28.09
_cell_formula_units_Z                  8

# MOLECULAR GEOMETRY

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
  Silicon   Silicon       2.351070(30)  .      4_555  n
  Silicon   Silicon       2.351070(30)  .      5_555  n
  Silicon   Silicon       2.351070(30)  .      6_555  n
  Silicon   Silicon       2.351070(30)  .     25_555  n

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
  Silicon   Silicon   Silicon       109.4712(6)      4_555  .      5_555  n
  Silicon   Silicon   Silicon       109.4712(6)      4_555  .      6_555  n
  Silicon   Silicon   Silicon       109.4712(12)     4_555  .     25_555  n
  Silicon   Silicon   Silicon       109.4712(12)     5_555  .      6_555  n
  Silicon   Silicon   Silicon       109.4712(6)      5_555  .     25_555  n
  Silicon   Silicon   Silicon       109.4712(6)      6_555  .     25_555  n

#=============================================================================
# FIRST SET OF POWDER DIFFRACTION DATA
#=============================================================================

data_NISI_p_01

_pd_block_id   2002-12-22T17:32|NISI_H_01|Brian_H._Toby|GPD

#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions
; ?
;

# 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_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 two items identify the program(s) used (if appropriate).
_computing_data_collection        ?
_computing_data_reduction         ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction      ?

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator   ?

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono           ?
_pd_instr_dist_mono/spec          ?
_pd_instr_dist_src/spec           ?
_pd_instr_dist_spec/anal          ?
_pd_instr_dist_anal/detc          ?
_pd_instr_dist_spec/detc          ?

# 10. Specimen size and mounting information

# 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

_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'

# Information about the phases contributing to this set of powder 
# diffraction data
loop_     
  _pd_phase_id
  _pd_phase_block_id
  _pd_phase_mass_%
  _pd_proc_ls_profile_function
  _pd_proc_ls_peak_cutoff
  1  2002-12-22T17:32|NISI_phase1|Brian_H._Toby|| 51(49)
;
 TOF profile function number 1 with 12 terms
 Profile coefficients for Von Dreele,
 Jorgensen & Windsor convolution function
 J. Appl. Cryst. (1982). 15, 581-589
 Modified by Von Dreele - unpublished (1983).
 #1(alp-0) = 0.0000 #3(bet-0) = 5.5766E-02 #5(sig-0) =  0.286
 #2(alp-1) = 0.1374 #4(bet-1) = 1.3723E-03 #6(sig-1) = 49.963
 #8(rstr ) = 0.000  #9(rsta ) = 0.000      #7(sig-2) = -4.490
 #10(rsca) = 0.000  #11(s1ec) = 0.00       #12(s2ec) =  4.95
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
 Aniso. broadening axis   0.0   0.0   1.0
;
  0.00500
  
  
  2  2002-12-22T17:32|NISI_phase2|Brian_H._Toby||  49(49)
;
 TOF profile function number 1 with 12 terms
 Profile coefficients for Von Dreele,
 Jorgensen & Windsor convolution function
 J. Appl. Cryst. (1982). 15, 581-589
 Modified by Von Dreele - unpublished (1983).
 #1(alp-0) = 0.0000 #3(bet-0) = 5.5766E-02 #5(sig-0) =  1.267
 #2(alp-1) = 0.1374 #4(bet-1) = 1.3723E-03 #6(sig-1) = 10.000
 #8(rstr ) = 0.000  #9(rsta ) = 0.000      #7(sig-2) =  0.000
 #10(rsca) = 0.000  #11(s1ec) = 0.00       #12(s2ec) =  0.00
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
 Aniso. broadening axis   0.0   0.0   1.0
;
   0.00500

loop_ 
  _atom_type_symbol
  _atom_type_scat_length_neutron
  _atom_type_scat_source
  Ni   1.0300  International_Tables_Vol_C
  Si   0.4149  International_Tables_Vol_C
_diffrn_radiation_probe                neutron
_pd_proc_ls_prof_R_factor              0.0272
_pd_proc_ls_prof_wR_factor             0.0384
_pd_proc_ls_prof_wR_expected           0.0294
_refine_ls_R_Fsqd_factor               0.07288

_pd_proc_ls_background_function
;   GSAS background function number 2 with 6 terms.
    Cosine Fourier series
      1:   0.257511     2:  -5.126050E-02 3:  -0.106891     4:  -7.253230E-02
      5:  -4.390250E-02 6:  -1.267150E-02
;

_exptl_absorpt_process_details
;   GSAS absorption/surface roughness correction: function number 0
    Debye-Scherrer absorption correction
    Term (= MU.r/wave) =     0.24308E-01
    Correction is refined.
;
_exptl_absorpt_correction_T_min        0.89986
_exptl_absorpt_correction_T_max        0.96223

# Extinction correction
_gsas_exptl_extinct_corr_T_min         1.00000
_gsas_exptl_extinct_corr_T_max         1.00000

_pd_proc_info_datetime                 2002-12-22T17:32:19
_pd_calc_method                        "Rietveld refinement"
_pd_meas_2theta_fixed                  148.29

#---- raw data loop -----

loop_ _pd_meas_time_of_flight
      _pd_meas_intensity_total
      _pd_meas_point_id
      1000.0   1818(34)     626
      1001.6   1810(34)     627
      1003.2   1808(34)     628
      1004.8   1838(34)     629
      1006.4   1783(33)     630
      1008.0   1821(34)     631
      1009.6   1871(34)     632
      1011.2   1850(34)     633

# data truncated for brevity

_pd_meas_number_of_points              4495

#---- calculated data loop -----

loop_
      _pd_proc_d_spacing
      _pd_proc_intensity_total
      _pd_proc_ls_weight
      _pd_proc_intensity_bkg_calc
      _pd_calc_intensity_total
      _pd_proc_point_id
   0.50035    0.424(7)    19401.    0.3726    0.4155        1
   0.50090    0.413(7)    19904.    0.3726    0.4059        2
   0.50145    0.413(7)    19881.    0.3725    0.3976        3
   0.50200    0.383(7)    21427.    0.3725    0.3920        4
   0.50255    0.404(7)    20253.    0.3724    0.3876        5
   0.50310    0.393(7)    20813.    0.3724    0.3844        6
   0.50365    0.388(7)    21071.    0.3723    0.3823        7
   0.50420    0.386(7)    21153.    0.3722    0.3816        8
   0.50475    0.377(7)    21629.    0.3722    0.3838        9

# data truncated for brevity

_pd_proc_number_of_points              1648

#---- reflection table -----

loop_
      _refln_index_h
      _refln_index_k
      _refln_index_l
      _pd_refln_phase_id
      _refln_observed_status
      _refln_F_squared_meas
      _refln_F_squared_calc
      _refln_phase_calc
      _refln_d_spacing
      _gsas_i100_meas
   4   0   0  2 o   9.773   9.812  180.00   1.35739  11.88
   3   3   1  2 o   4.799   4.801   0.00    1.24563  16.69
   2   2   0  1 o  15.254  15.195   0.00    1.24572  96.38
   4   2   2  2 o   9.070   9.260   0.00    1.10831  19.98
   3   1   1  1 o  14.752  14.576   0.00    1.06236 100.00
   3   3   3  2 o   4.808   4.531   0.00    1.04492   2.80
   5   1   1  2 o   4.808   4.531   0.00    1.04492   8.41
   2   2   2  1 o  14.685  14.376   0.00    1.01713  27.98
   4   4   0  2 o   8.118   8.739   0.00    0.95982   5.09
  
# data truncated for brevity
 
_reflns_number_observed                60
_reflns_limit_h_min                    1
_reflns_limit_h_max                    11
_reflns_limit_k_min                    0
_reflns_limit_k_max                    7
_reflns_limit_l_min                    0
_reflns_limit_l_max                    6
_reflns_d_resolution_high              0.504
_reflns_d_resolution_low               1.357

#=============================================================================
# SECOND SET OF POWDER DIFFRACTION DATA
#=============================================================================

data_NISI_p_02

_pd_block_id   2002-12-22T17:32|NISI_H_02|Brian_H._Toby|GPD

#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions
; ?
;

# 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_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 two items identify the program(s) used (if appropriate).
_computing_data_collection        ?
_computing_data_reduction         ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction      ?

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator   ?

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono           ?
_pd_instr_dist_mono/spec          ?
_pd_instr_dist_src/spec           ?
_pd_instr_dist_spec/anal          ?
_pd_instr_dist_anal/detc          ?
_pd_instr_dist_spec/detc          ?

# 10. Specimen size and mounting information

# 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

_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'

# Information about the phases contributing to this set of powder 
# diffraction data
loop_     
  _pd_phase_id
  _pd_phase_block_id
  _pd_phase_mass_%
  _pd_proc_ls_profile_function
  _pd_proc_ls_peak_cutoff
  1  2002-12-22T17:32|NISI_phase1|Brian_H._Toby|| 51.38
;
 TOF profile function number 1 with 12 terms
 Profile coefficients for Von Dreele,
 Jorgensen & Windsor convolution function
 J. Appl. Cryst. (1982). 15, 581-589
 Modified by Von Dreele - unpublished (1983).
 #1(alp-0) = 0.0000 #3(bet-0) = 5.5766E-02 #5(sig-0) =   2.422
 #2(alp-1) = 0.1428 #4(bet-1) = 3.4450E-03 #6(sig-1) =  71.488
 #8(rstr ) = 0.000  #9(rsta ) = 0.000      #7(sig-2) =  14.951
 #10(rsca) = 0.000  #11(s1ec) = 0.00       #12(s2ec) =   0.00
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
 Aniso. broadening axis   0.0   0.0   1.0
;
   0.00500
   
  2  2002-12-22T17:32|NISI_phase2|Brian_H._Toby|| 48.62(28)
;
 TOF profile function number 1 with  12 terms
 Profile coefficients for Von Dreele,
 Jorgensen & Windsor convolution function
 J. Appl. Cryst. (1982). 15, 581-589
 Modified by Von Dreele - unpublished (1983).
 #1(alp-0) = 0.0000 #3(bet-0) =   5.5766E-02 #5(sig-0) =   0.208
 #2(alp-1) = 0.1428 #4(bet-1) =   3.4450E-03 #6(sig-1) =  57.992
 #8(rstr ) = 0.000  #9(rsta ) =   0.000      #7(sig-2) =   0.000
 #10(rsca) = 0.000  #11(s1ec) =   0.00       #12(s2ec) =   0.00
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
 Aniso. broadening axis   0.0   0.0   1.0
;
   0.00500

loop_ _atom_type_symbol
      _atom_type_scat_length_neutron
      _atom_type_scat_source
  Ni   1.0300   International_Tables_Vol_C
  Si   0.4149   International_Tables_Vol_C
_diffrn_radiation_probe                neutron
_pd_proc_ls_prof_R_factor              0.0270
_pd_proc_ls_prof_wR_factor             0.0363
_pd_proc_ls_prof_wR_expected           0.0222
_refine_ls_R_Fsqd_factor               0.07645

_pd_proc_ls_background_function
;   GSAS background function number 4 with 4 terms.
    Power series in Q**2n/n!
      1:   0.254241     2:   1.830450E-03 3:  -1.977130E-05 4:   1.556390E-07
;

_exptl_absorpt_process_details
;   GSAS absorption/surface roughness correction: function number 0
    Debye-Scherrer absorption correction
    Term (= MU.r/wave) =     0.24308E-01
    Correction is refined.
;
_exptl_absorpt_correction_T_min        0.90482
_exptl_absorpt_correction_T_max        0.97471

# Extinction correction
_gsas_exptl_extinct_corr_T_min         1.00000
_gsas_exptl_extinct_corr_T_max         1.00000

_pd_proc_info_datetime                 2002-12-22T17:32:19
_pd_calc_method                        "Rietveld refinement"
_pd_meas_2theta_fixed                  88.05

#---- raw data loop -----

loop_ _pd_meas_time_of_flight
      _pd_meas_intensity_total
      _pd_meas_point_id
      750.4   2780(42)     470
      752.0   2776(42)     471
      753.6   2775(42)     472
      755.2   2746(41)     473
      756.8   2779(42)     474
      758.4   2769(42)     475
      760.0   2743(41)     476
      761.6   2755(41)     477
      763.2   2712(41)     478
      
# data truncated for brevity

_pd_meas_number_of_points              4651

#---- calculated data loop -----

loop_
      _pd_proc_d_spacing
      _pd_proc_intensity_total
      _pd_proc_ls_weight
      _pd_proc_intensity_bkg_calc
      _pd_calc_intensity_total
      _pd_proc_point_id
   0.45802    0.778(9)    12931.    0.4211    0.7851        1
   0.45875    0.880(9)    11421.    0.4206    0.8992        2
   0.45949    0.890(9)    11288.    0.4201    0.9062        3
   0.46022    0.816(9)    12327.    0.4196    0.8249        4
   0.46095    0.709(8)    14193.    0.4191    0.7178        5
   0.46168    0.601(8)    16748.    0.4186    0.6240        6
   0.46242    0.539(7)    18683.    0.4181    0.5557        7
   0.46315    0.503(7)    20015.    0.4177    0.5120        8
   0.46388    0.499(7)    20188.    0.4172    0.4896        9
   
# data truncated for brevity

_pd_proc_number_of_points              1933

#---- reflection table -----

loop_
      _refln_index_h
      _refln_index_k
      _refln_index_l
      _pd_refln_phase_id
      _refln_observed_status
      _refln_F_squared_meas
      _refln_F_squared_calc
      _refln_phase_calc
      _refln_d_spacing
      _gsas_i100_meas
   2   0   0  1 o  16.505  16.060   0.00    1.76172 100.00
   3   1   1  2 o   4.854   5.087  180.00   1.63708  23.87
   2   2   2  2 o   0.000   0.000   0.00    1.56738   0.00
   4   0   0  2 o  10.301   9.812  180.00   1.35739   6.08
   2   2   0  1 o  15.566  15.195   0.00    1.24572  48.55
   3   3   1  2 o   4.948   4.801   0.00    1.24563   8.34
   4   2   2  2 o   9.626   9.260   0.00    1.10831  10.25
   3   1   1  1 o  14.502  14.576   0.00    1.06236  48.34
   3   3   3  2 o   5.035   4.531   0.00    1.04492   1.42
   
# data truncated for brevity  

_reflns_number_observed                83
_reflns_limit_h_min                    1
_reflns_limit_h_max                    12
_reflns_limit_k_min                    0
_reflns_limit_k_max                    8
_reflns_limit_l_min                    0
_reflns_limit_l_max                    7
_reflns_d_resolution_high              0.459
_reflns_d_resolution_low               1.762
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
