# Electronic Supplementary Material (ESI) for Energy .
# This journal is © The Royal Society of Chemistry 2014

data_ALFENIO4-0NITET-GOPT_publ

_pd_block_id
  2013-11-19T12:22|ALFENIO4-0NITET-GOPT|James_Gerken|Overall

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2013-11-19T12:22
_audit_author_name                     "James Gerken"
_audit_update_record
; 2013-11-19T12:22  Initial CIF as created by GSAS2CIF
;

#=============================================================================
# this information describes the project, paper etc. for the CIF             #
# Acta Cryst. Section C papers and editorial correspondence is generated     #
# from the information in this section                                       #
#                                                                            #
#   (from)   CIF submission form for Rietveld refinements (Acta Cryst. C)    #
#                                                 Version 14 December 1998   #
#=============================================================================
# 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 C: one of CI/CM/CO/FI/FM/FO

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

# 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

_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
; ?
;

#=============================================================================
# 5. 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       ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# 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
data_ALFENIO4-0NITET-GOPT_overall

_refine_ls_shift/su_max                0.01
_refine_ls_shift/su_mean               0.00
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           19
_refine_ls_goodness_of_fit_all         0.35
_refine_ls_number_restraints           0

# Overall powder R-factors

_pd_proc_ls_prof_R_factor              0.0042
_pd_proc_ls_prof_wR_factor             0.0060
_refine_ls_matrix_type                 full

# pointers to the phase blocks
loop_   _pd_phase_block_id
      2013-11-19T12:22|ALFENIO4-0NITET-GOPT_phase1|James_Gerken||
# pointers to the diffraction patterns
loop_   _pd_block_diffractogram_id
      2013-11-19T12:22|ALFENIO4-0NITET-GOPT_H_01|James_Gerken|Bruker_D8_advance
      2013-11-19T12:22|ALFENIO4-0NITET-GOPT_H_02|James_Gerken|

# Information for phase 1
data_ALFENIO4-0NITET-GOPT_phase_1

_pd_block_id
  2013-11-19T12:22|ALFENIO4-0NITET-GOPT_phase1|James_Gerken||

# Histograms for phase 1
loop_   _pd_block_diffractogram_id
  2013-11-19T12:22|ALFENIO4-0NITET-GOPT_H_01|James_Gerken|Bruker_D8_advance
  2013-11-19T12:22|ALFENIO4-0NITET-GOPT_H_02|James_Gerken|

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

_pd_char_particle_morphology      ?

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

_exptl_crystal_F_000               ?
_exptl_crystal_density_diffrn      ?
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     ?

_cell_special_details
; ?
;

_geom_special_details             ?

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

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

# 8. Phase information from GSAS

_pd_phase_name
                   "from /home/thoth/gsas/AlFeNiO4/AlFe-NiFeAlO4-2-2.cif"
_cell_length_a                         8.19083(9)
_cell_length_b                         8.19083
_cell_length_c                         8.19083
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0
_cell_volume                           549.519(18)
_symmetry_cell_setting                 cubic
_symmetry_space_group_name_H-M         "F d -3 m"
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 
      -1 -x,-y,-z 
      -2 -z,-x,-y 
      -3 -y,-z,-x 
      -4 -x+3/4,-y+3/4,+z 
      -5 +z,-x+3/4,-y+3/4 
      -6 -y+3/4,+z,-x+3/4 
      -7 +z+3/4,-x+1/2,+y+1/4 
      -8 +y+1/4,+z+3/4,-x+1/2 
      -9 -y+1/2,+z+3/4,+x+1/4 
     -10 +x+1/4,-y+1/2,+z+3/4 
     -11 +z+3/4,+x+1/4,-y+1/2 
     -12 -x+1/2,+y+1/4,+z+3/4 
     -13 -y,-x,-z 
     -14 -z,-y,-x 
     -15 -x,-z,-y 
     -16 -y+3/4,-x+3/4,+z 
     -17 +z,-y+3/4,-x+3/4 
     -18 -x+3/4,+z,-y+3/4 
     -19 +z+3/4,-y+1/2,+x+1/4 
     -20 +x+1/4,+z+3/4,-y+1/2 
     -21 -x+1/2,+z+3/4,+y+1/4 
     -22 +y+1/4,-x+1/2,+z+3/4 
     -23 +z+3/4,+y+1/4,-x+1/2 
     -24 -y+1/2,+x+1/4,+z+3/4 
     101 +x,+y+1/2,+z+1/2 
     102 +z,+x+1/2,+y+1/2 
     103 +y,+z+1/2,+x+1/2 
     104 +x+1/4,+y+3/4,-z+1/2 
     105 -z,+x+3/4,+y+3/4 
     106 +y+1/4,-z+1/2,+x+3/4 
     107 -z+1/4,+x,-y+1/4 
     108 -y+3/4,-z+3/4,+x 
     109 +y+1/2,-z+3/4,-x+1/4 
     110 -x+3/4,+y,-z+3/4 
     111 -z+1/4,-x+1/4,+y 
     112 +x+1/2,-y+1/4,-z+3/4 
     113 +y,+x+1/2,+z+1/2 
     114 +z,+y+1/2,+x+1/2 
     115 +x,+z+1/2,+y+1/2 
     116 +y+1/4,+x+3/4,-z+1/2 
     117 -z,+y+3/4,+x+3/4 
     118 +x+1/4,-z+1/2,+y+3/4 
     119 -z+1/4,+y,-x+1/4 
     120 -x+3/4,-z+3/4,+y 
     121 +x+1/2,-z+3/4,-y+1/4 
     122 -y+3/4,+x,-z+3/4 
     123 -z+1/4,-y+1/4,+x 
     124 +y+1/2,-x+1/4,-z+3/4 
    -101 -x,-y+1/2,-z+1/2 
    -102 -z,-x+1/2,-y+1/2 
    -103 -y,-z+1/2,-x+1/2 
    -104 -x+3/4,-y+1/4,+z+1/2 
    -105 +z,-x+1/4,-y+1/4 
    -106 -y+3/4,+z+1/2,-x+1/4 
    -107 +z+3/4,-x,+y+3/4 
    -108 +y+1/4,+z+1/4,-x 
    -109 -y+1/2,+z+1/4,+x+3/4 
    -110 +x+1/4,-y,+z+1/4 
    -111 +z+3/4,+x+3/4,-y 
    -112 -x+1/2,+y+3/4,+z+1/4 
    -113 -y,-x+1/2,-z+1/2 
    -114 -z,-y+1/2,-x+1/2 
    -115 -x,-z+1/2,-y+1/2 
    -116 -y+3/4,-x+1/4,+z+1/2 
    -117 +z,-y+1/4,-x+1/4 
    -118 -x+3/4,+z+1/2,-y+1/4 
    -119 +z+3/4,-y,+x+3/4 
    -120 +x+1/4,+z+1/4,-y 
    -121 -x+1/2,+z+1/4,+y+3/4 
    -122 +y+1/4,-x,+z+1/4 
    -123 +z+3/4,+y+3/4,-x 
    -124 -y+1/2,+x+3/4,+z+1/4 
     201 +x+1/2,+y,+z+1/2 
     202 +z+1/2,+x,+y+1/2 
     203 +y+1/2,+z,+x+1/2 
     204 +x+3/4,+y+1/4,-z+1/2 
     205 -z+1/2,+x+1/4,+y+3/4 
     206 +y+3/4,-z,+x+3/4 
     207 -z+3/4,+x+1/2,-y+1/4 
     208 -y+1/4,-z+1/4,+x 
     209 +y,-z+1/4,-x+1/4 
     210 -x+1/4,+y+1/2,-z+3/4 
     211 -z+3/4,-x+3/4,+y 
     212 +x,-y+3/4,-z+3/4 
     213 +y+1/2,+x,+z+1/2 
     214 +z+1/2,+y,+x+1/2 
     215 +x+1/2,+z,+y+1/2 
     216 +y+3/4,+x+1/4,-z+1/2 
     217 -z+1/2,+y+1/4,+x+3/4 
     218 +x+3/4,-z,+y+3/4 
     219 -z+3/4,+y+1/2,-x+1/4 
     220 -x+1/4,-z+1/4,+y 
     221 +x,-z+1/4,-y+1/4 
     222 -y+1/4,+x+1/2,-z+3/4 
     223 -z+3/4,-y+3/4,+x 
     224 +y,-x+3/4,-z+3/4 
    -201 -x+1/2,-y,-z+1/2 
    -202 -z+1/2,-x,-y+1/2 
    -203 -y+1/2,-z,-x+1/2 
    -204 -x+1/4,-y+3/4,+z+1/2 
    -205 +z+1/2,-x+3/4,-y+1/4 
    -206 -y+1/4,+z,-x+1/4 
    -207 +z+1/4,-x+1/2,+y+3/4 
    -208 +y+3/4,+z+3/4,-x 
    -209 -y,+z+3/4,+x+3/4 
    -210 +x+3/4,-y+1/2,+z+1/4 
    -211 +z+1/4,+x+1/4,-y 
    -212 -x,+y+1/4,+z+1/4 
    -213 -y+1/2,-x,-z+1/2 
    -214 -z+1/2,-y,-x+1/2 
    -215 -x+1/2,-z,-y+1/2 
    -216 -y+1/4,-x+3/4,+z+1/2 
    -217 +z+1/2,-y+3/4,-x+1/4 
    -218 -x+1/4,+z,-y+1/4 
    -219 +z+1/4,-y+1/2,+x+3/4 
    -220 +x+3/4,+z+3/4,-y 
    -221 -x,+z+3/4,+y+3/4 
    -222 +y+3/4,-x+1/2,+z+1/4 
    -223 +z+1/4,+y+1/4,-x 
    -224 -y,+x+1/4,+z+1/4 
     301 +x+1/2,+y+1/2,+z 
     302 +z+1/2,+x+1/2,+y 
     303 +y+1/2,+z+1/2,+x 
     304 +x+3/4,+y+3/4,-z 
     305 -z+1/2,+x+3/4,+y+1/4 
     306 +y+3/4,-z+1/2,+x+1/4 
     307 -z+3/4,+x,-y+3/4 
     308 -y+1/4,-z+3/4,+x+1/2 
     309 +y,-z+3/4,-x+3/4 
     310 -x+1/4,+y,-z+1/4 
     311 -z+3/4,-x+1/4,+y+1/2 
     312 +x,-y+1/4,-z+1/4 
     313 +y+1/2,+x+1/2,+z 
     314 +z+1/2,+y+1/2,+x 
     315 +x+1/2,+z+1/2,+y 
     316 +y+3/4,+x+3/4,-z 
     317 -z+1/2,+y+3/4,+x+1/4 
     318 +x+3/4,-z+1/2,+y+1/4 
     319 -z+3/4,+y,-x+3/4 
     320 -x+1/4,-z+3/4,+y+1/2 
     321 +x,-z+3/4,-y+3/4 
     322 -y+1/4,+x,-z+1/4 
     323 -z+3/4,-y+1/4,+x+1/2 
     324 +y,-x+1/4,-z+1/4 
    -301 -x+1/2,-y+1/2,-z 
    -302 -z+1/2,-x+1/2,-y 
    -303 -y+1/2,-z+1/2,-x 
    -304 -x+1/4,-y+1/4,+z 
    -305 +z+1/2,-x+1/4,-y+3/4 
    -306 -y+1/4,+z+1/2,-x+3/4 
    -307 +z+1/4,-x,+y+1/4 
    -308 +y+3/4,+z+1/4,-x+1/2 
    -309 -y,+z+1/4,+x+1/4 
    -310 +x+3/4,-y,+z+3/4 
    -311 +z+1/4,+x+3/4,-y+1/2 
    -312 -x,+y+3/4,+z+3/4 
    -313 -y+1/2,-x+1/2,-z 
    -314 -z+1/2,-y+1/2,-x 
    -315 -x+1/2,-z+1/2,-y 
    -316 -y+1/4,-x+1/4,+z 
    -317 +z+1/2,-y+1/4,-x+3/4 
    -318 -x+1/4,+z+1/2,-y+3/4 
    -319 +z+1/4,-y,+x+1/4 
    -320 +x+3/4,+z+1/4,-y+1/2 
    -321 -x,+z+1/4,+y+1/4 
    -322 +y+3/4,-x,+z+3/4 
    -323 +z+1/4,+y+3/4,-x+1/2 
    -324 -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_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
Al
AlA     0.875        0.875        0.875        0.3586(23) Uiso   0.01688(24)   8
Fe
FeB     0.5          0.5          0.5          0.1793(12) Uiso   0.01688(24)  16
Ni
NiB     0.5          0.5          0.5          0.5        Uiso   0.01688(24)  16
O-
O       0.25390(13)  0.25390(13)  0.25390(13)  1.0        Uiso   0.01688(24)  32
Fe
FeA     0.875        0.875        0.875        0.6414(23) Uiso   0.01688(24)   8
Al
AlB     0.5          0.5          0.5          0.3207(12) Uiso   0.01688(24)  16

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   Al  8.0        
                   Fe  8.0        
                   Ni  8.0        
                   O- 32.0        
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Al0.25 Fe0.25 Ni0.25 O"
_chemical_formula_weight               51.38
_cell_formula_units_Z                  32

# 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
  AlA       O               1.8286(18)  .     -1_666  N
  AlA       O               1.8286(18)  .    105_655  N
  AlA       O               1.8286(18)  .   -107_554  N
  AlA       O               1.8286(18)  .   -111_545  N
  O         AlA             1.8286(18)  .      4_446  N
  O         FeA             1.8286(18)  .      4_446  N
  O         AlB             2.0163(10)  .     -4_555  N
  O         AlB             2.0163(10)  .     -5_555  N
  O         AlB             2.0163(10)  .     -6_555  N
  FeA       O               1.8286(18)  .     -1_666  N
  FeA       O               1.8286(18)  .    105_655  N
  FeA       O               1.8286(18)  .   -107_554  N
  FeA       O               1.8286(18)  .   -111_545  N
  AlB       O               2.0163(10)  .      4_556  N
  AlB       O               2.0163(10)  .      5_655  N
  AlB       O               2.0163(10)  .      6_565  N
  AlB       O               2.0163(10)  .     -4_555  N
  AlB       O               2.0163(10)  .     -5_555  N
  AlB       O               2.0163(10)  .     -6_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
  O         AlA       O              109.4712(4)     -1_666  .    105_655  N
  O         AlA       O              109.4712(4)     -1_666  .   -107_555  N
  O         AlA       O              109.4712(8)     -1_666  .   -111_555  N
  O         AlA       O              109.4712(8)    105_655  .   -107_555  N
  O         AlA       O              109.4712(4)    105_655  .   -111_555  N
  O         AlA       O              109.4712(4)   -107_555  .   -111_555  N
  AlA       O         FeA                    0.0      4_446  .      4_446  N
  AlA       O         AlB              123.98(4)      4_446  .     -4_554  N
  AlA       O         AlB              123.98(4)      4_446  .     -5_455  N
  AlA       O         AlB              123.98(4)      4_446  .     -6_545  N
  FeA       O         AlB              123.98(4)      4_446  .     -4_554  N
  FeA       O         AlB              123.98(4)      4_446  .     -5_455  N
  FeA       O         AlB              123.98(4)      4_446  .     -6_545  N
  AlB       O         AlB               91.80(6)     -4_554  .     -5_455  N
  AlB       O         AlB               91.80(6)     -4_554  .     -6_545  N
  AlB       O         AlB               91.80(6)     -5_455  .     -6_545  N
  O         FeA       O              109.4712(4)     -1_666  .    105_655  N
  O         FeA       O              109.4712(4)     -1_666  .   -107_555  N
  O         FeA       O              109.4712(8)     -1_666  .   -111_555  N
  O         FeA       O              109.4712(8)    105_655  .   -107_555  N
  O         FeA       O              109.4712(4)    105_655  .   -111_555  N
  O         FeA       O              109.4712(4)   -107_555  .   -111_555  N
  O         AlB       O                 88.17(6)      4_556  .      5_655  N
  O         AlB       O                 88.17(6)      4_556  .      6_565  N
  O         AlB       O                    180.0      4_556  .     -4_554  N
  O         AlB       O                 91.83(6)      4_556  .     -5_455  N
  O         AlB       O                 91.83(6)      4_556  .     -6_545  N
  O         AlB       O                 88.17(6)      5_655  .      6_565  N
  O         AlB       O                 91.83(6)      5_655  .     -4_554  N
  O         AlB       O                    180.0      5_655  .     -5_455  N
  O         AlB       O                 91.83(6)      5_655  .     -6_545  N
  O         AlB       O                 91.83(6)      6_565  .     -4_554  N
  O         AlB       O                 91.83(6)      6_565  .     -5_455  N
  O         AlB       O                    180.0      6_565  .     -6_545  N
  O         AlB       O                 88.17(6)     -4_554  .     -5_455  N
  O         AlB       O                 88.17(6)     -4_554  .     -6_545  N
  O         AlB       O                 88.17(6)     -5_455  .     -6_545  N

# Powder diffraction data for histogram  1
data_ALFENIO4-0NITET-GOPT_p_01

_pd_block_id
  2013-11-19T12:22|ALFENIO4-0NITET-GOPT_H_01|James_Gerken|Bruker_D8_advance
#==============================================================================
# 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'

# phase table
loop_     _pd_phase_id
          _pd_phase_block_id
          _pd_phase_mass_%
          _pd_proc_ls_profile_function
          _pd_proc_ls_peak_cutoff
  1  2013-11-19T12:22|ALFENIO4-0NITET-GOPT_phase1|James_Gerken||
          ?
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =   29.679 #2(GV)   =  -11.836 #3(GW)   =    4.304
 #4(LX)   =    0.000 #5(LY)   =  203.486 #6(trns) =    0.489
 #7(asym) =   0.0171 #8(shft) =   0.0572 #9(GP)   =    0.000
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
           0.00100

loop_ _atom_type_symbol
      _atom_type_scat_dispersion_real
      _atom_type_scat_dispersion_imag
      _atom_type_scat_Cromer_Mann_a1
      _atom_type_scat_Cromer_Mann_a2
      _atom_type_scat_Cromer_Mann_a3
      _atom_type_scat_Cromer_Mann_a4
      _atom_type_scat_Cromer_Mann_b1
      _atom_type_scat_Cromer_Mann_b2
      _atom_type_scat_Cromer_Mann_b3
      _atom_type_scat_Cromer_Mann_b4
      _atom_type_scat_Cromer_Mann_c
      _atom_type_scat_source
  Al+3    0.000    0.000
 4.17448 1.93816 3.38760 4.14553 1.20296 0.22875 0.52814 8.28524 0.70679 
  International_Tables_Vol_C
  Fe+3    0.000    0.000
 11.1764 4.61470 7.38630 0.30050 3.39480 11.6729 0.07240 38.5566 0.97070 
  International_Tables_Vol_C
  Ni+2    0.000    0.000
 11.4166 3.67660 7.40050 0.24490 5.34420 8.87300 0.97730 22.1626 0.86140 
  International_Tables_Vol_C
  O-2    0.000    0.000
 3.76936 15.0797 2.53342 6.30430 1.91579 40.3445 1.55094 0.31291 0.22789 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.5

loop_
      _diffrn_radiation_wavelength
      _diffrn_radiation_wavelength_wt
      _diffrn_radiation_type
      _diffrn_radiation_wavelength_id
                      1.540500      1.000   K\a~1~  1
                      1.544300      0.500   K\a~2~  2
_pd_proc_ls_prof_R_factor              0.0040
_pd_proc_ls_prof_wR_factor             0.0057
_pd_proc_ls_prof_wR_expected           0.0171
_refine_ls_R_Fsqd_factor               0.03595

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  7 terms.
 Shifted Chebyshev function of 1st kind
      1:    57.3260     2:   -3.09241     3:    1.45542     4:  -0.565105    
      5:   0.442525     6:  -0.434711     7:   0.224251    
;

_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 3
 Surface roughness abs. correction (Suortti)
Terms =     0.16261        0.70000    
Correction is not refined.
;
_exptl_absorpt_correction_T_min        0.30080
_exptl_absorpt_correction_T_max        0.91224
# Extinction correction
_gsas_exptl_extinct_corr_T_min         1.00000
_gsas_exptl_extinct_corr_T_max         1.00000
_pd_proc_info_datetime                 2013-11-19T12:22:30
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----

loop_
      _pd_meas_2theta_scan
      _pd_meas_intensity_total
      _pd_proc_ls_weight
      _pd_proc_intensity_bkg_calc
      _pd_calc_intensity_total
  12.0000   76.0(10)    0.0     70.08   .
  12.0102   75.6(10)    0.0     70.05   .
  12.0205   75.5(10)    0.0     70.03   .
  12.0307   75.9(10)    0.0     70.01   .
  12.0409   75.7(10)    0.0     69.99   .
  12.0512   75.6(10)    0.0     69.96   .
  12.0614   75.8(10)    0.0     69.94   .
  12.0716   75.7(10)    0.0     69.92   .
  12.0819   75.2(10)    0.0     69.90   .
  12.0921   75.9(10)    0.0     69.88   .
  12.1024   75.6(10)    0.0     69.85   .
  12.1126   75.3(10)    0.0     69.83   .
  12.1228   75.9(10)    0.0     69.81   .
  12.1331   75.5(10)    0.0     69.79   .
  12.1433   75.1(10)    0.0     69.77   .
  12.1535   75.3(10)    0.0     69.74   .
  12.1638   75.3(10)    0.0     69.72   .
  12.1740   75.2(10)    0.0     69.70   .
  12.1842   75.8(10)    0.0     69.68   .
  12.1945   75.5(10)    0.0     69.66   .
  12.2047   75.2(10)    0.0     69.64   .
  12.2149   75.4(10)    0.0     69.61   .
  12.2252   75.4(10)    0.0     69.59   .
  12.2354   75.0(10)    0.0     69.57   .
  12.2457   75.4(10)    0.0     69.55   .
  12.2559   75.4(10)    0.0     69.53   .
  12.2661   75.3(10)    0.0     69.51   .
  12.2764   75.2(10)    0.0     69.48   .
  12.2866   75.1(10)    0.0     69.46   .
  12.2968   75.6(10)    0.0     69.44   .
  12.3071   75.0(10)    0.0     69.42   .
  12.3173   74.9(10)    0.0     69.40   .
  12.3275   74.9(10)    0.0     69.38   .
  12.3378   75.2(10)    0.0     69.36   .
  12.3480   74.8(10)    0.0     69.33   .
  12.3582   74.8(10)    0.0     69.31   .
  12.3685   74.9(10)    0.0     69.29   .
  12.3787   74.8(10)    0.0     69.27   .
  12.3889   74.5(10)    0.0     69.25   .
  12.3992   74.8(10)    0.0     69.23   .
  12.4094   74.9(10)    0.0     69.21   .
  12.4197   74.2(10)    0.0     69.19   .
  12.4299   74.8(10)    0.0     69.16   .
  12.4401   74.3(10)    0.0     69.14   .
  12.4504   74.6(10)    0.0     69.12   .
  12.4606   74.7(10)    0.0     69.10   .
  12.4708   74.8(10)    0.0     69.08   .
  12.4811   74.6(10)    0.0     69.06   .
  12.4913   74.7(10)    0.0     69.04   .
  12.5015   74.5(10)    0.0     69.02   .
  12.5118   74.7(10)    0.0     69.00   .
  12.5220   74.3(10)    0.0     68.98   .
  12.5322   74.6(10)    0.0     68.96   .
  12.5425   74.4(10)    0.0     68.94   .
  12.5527   74.4(10)    0.0     68.92   .
  12.5630   74.8(10)    0.0     68.89   .
  12.5732   74.3(10)    0.0     68.87   .
  12.5834   74.3(10)    0.0     68.85   .
  12.5937   74.7(10)    0.0     68.83   .
  12.6039   74.3(10)    0.0     68.81   .
  12.6141   74.2(10)    0.0     68.79   .
  12.6244   74.2(10)    0.0     68.77   .
  12.6346   74.2(10)    0.0     68.75   .
  12.6448   74.3(10)    0.0     68.73   .
  12.6551   74.2(10)    0.0     68.71   .
  12.6653   74.1(10)    0.0     68.69   .
  12.6755   74.3(10)    0.0     68.67   .
  12.6858   74.5(10)    0.0     68.65   .
  12.6960   74.1(10)    0.0     68.63   .
  12.7062   74.2(10)    0.0     68.61   .
  12.7165   74.1(10)    0.0     68.59   .
  12.7267   73.8(10)    0.0     68.57   .
  12.7370   74.0(10)    0.0     68.55   .
  12.7472   74.0(10)    0.0     68.53   .
  12.7574   73.8(10)    0.0     68.51   .
  12.7677   74.0(10)    0.0     68.49   .
  12.7779   73.8(10)    0.0     68.47   .
  12.7881   74.1(10)    0.0     68.45   .
  12.7984   73.5(10)    0.0     68.43   .
  12.8086   73.8(10)    0.0     68.41   .
  12.8188   73.3(10)    0.0     68.39   .
  12.8291   73.5(10)    0.0     68.37   .
  12.8393   73.7(10)    0.0     68.35   .
  12.8495   73.8(10)    0.0     68.33   .
  12.8598   73.7(10)    0.0     68.31   .
  12.8700   73.9(10)    0.0     68.29   .
  12.8803   73.3(10)    0.0     68.27   .
  12.8905   73.6(10)    0.0     68.25   .
  12.9007   73.4(10)    0.0     68.23   .
  12.9110   73.3(10)    0.0     68.21   .
  12.9212   73.4(10)    0.0     68.19   .
  12.9314   73.3(10)    0.0     68.17   .
  12.9417   73.2(10)    0.0     68.15   .
  12.9519   73.4(10)    0.0     68.13   .
  12.9621   73.1(10)    0.0     68.11   .
  12.9724   73.2(10)    0.0     68.10   .
  12.9826   73.7(10)    0.0     68.08   .
  12.9928   73.1(10)    0.0     68.06   .
  13.0031   72.9(10)    0.0     68.04   .
  13.0133   73.4(10)    0.0     68.02   .
  13.0235   73.4(10)    0.0     68.00   .
  13.0338   73.4(10)    0.0     67.98   .
  13.0440   73.5(10)    0.0     67.96   .
  13.0543   73.1(10)    0.0     67.94   .
  13.0645   72.9(10)    0.0     67.92   .
  13.0747   72.9(10)    0.0     67.90   .
  13.0850   73.1(10)    0.0     67.88   .
  13.0952   72.4(10)    0.0     67.87   .
  13.1054   73.3(10)    0.0     67.85   .
  13.1157   73.1(10)    0.0     67.83   .
  13.1259   73.4(10)    0.0     67.81   .
  13.1361   72.8(10)    0.0     67.79   .
  13.1464   73.1(10)    0.0     67.77   .
  13.1566   72.4(10)    0.0     67.75   .
  13.1668   73.0(10)    0.0     67.73   .
  13.1771   72.7(10)    0.0     67.71   .
  13.1873   72.8(10)    0.0     67.70   .
  13.1976   72.6(10)    0.0     67.68   .
  13.2078   72.6(10)    0.0     67.66   .
  13.2180   72.5(10)    0.0     67.64   .
  13.2283   72.7(10)    0.0     67.62   .
  13.2385   73.0(10)    0.0     67.60   .
  13.2487   72.7(10)    0.0     67.58   .
  13.2590   72.8(10)    0.0     67.56   .
  13.2692   72.5(10)    0.0     67.55   .
  13.2794   72.5(10)    0.0     67.53   .
  13.2897   72.4(10)    0.0     67.51   .
  13.2999   72.6(10)    0.0     67.49   .
  13.3101   72.0(10)    0.0     67.47   .
  13.3204   72.7(10)    0.0     67.45   .
  13.3306   72.3(10)    0.0     67.44   .
  13.3408   72.2(10)    0.0     67.42   .
  13.3511   72.7(10)    0.0     67.40   .
  13.3613   72.3(10)    0.0     67.38   .
  13.3716   72.0(10)    0.0     67.36   .
  13.3818   72.4(10)    0.0     67.34   .
  13.3920   72.1(10)    0.0     67.33   .
  13.4023   72.0(10)    0.0     67.31   .
  13.4125   72.5(10)    0.0     67.29   .
  13.4227   72.3(10)    0.0     67.27   .
  13.4330   71.9(10)    0.0     67.25   .
  13.4432   72.0(10)    0.0     67.24   .
  13.4534   72.0(10)    0.0     67.22   .
  13.4637   72.2(10)    0.0     67.20   .
  13.4739   71.9(10)    0.0     67.18   .
  13.4841   71.5(10)    0.0     67.16   .
  13.4944   72.2(10)    0.0     67.15   .
  13.5046   71.9(10)    0.0     67.13   .
  13.5149   71.8(10)    0.0     67.11   .
  13.5251   72.2(10)    0.0     67.09   .
  13.5353   72.0(10)    0.0     67.08   .
  13.5456   71.9(10)    0.0     67.06   .
  13.5558   71.6(10)    0.0     67.04   .
  13.5660   71.9(10)    0.0     67.02   .
  13.5763   71.8(10)    0.0     67.00   .
  13.5865   71.6(10)    0.0     66.99   .
  13.5967   71.7(10)    0.0     66.97   .
  13.6070   71.7(10)    0.0     66.95   .
  13.6172   71.7(10)    0.0     66.93   .
  13.6274   71.6(10)    0.0     66.92   .
  13.6377   71.4(10)    0.0     66.90   .
  13.6479   71.2(10)    0.0     66.88   .
  13.6581   71.2(10)    0.0     66.86   .
  13.6684   71.4(10)    0.0     66.85   .
  13.6786   71.6(10)    0.0     66.83   .
  13.6889   71.3(10)    0.0     66.81   .
  13.6991   71.3(10)    0.0     66.79   .
  13.7093   71.2(10)    0.0     66.78   .
  13.7196   71.5(10)    0.0     66.76   .
  13.7298   71.1(10)    0.0     66.74   .
  13.7400   71.4(10)    0.0     66.73   .
  13.7503   71.2(10)    0.0     66.71   .
  13.7605   71.7(10)    0.0     66.69   .
  13.7707   71.0(10)    0.0     66.67   .
  13.7810   71.4(10)    0.0     66.66   .
  13.7912   71.0(10)    0.0     66.64   .
  13.8014   71.0(10)    0.0     66.62   .
  13.8117   71.0(10)    0.0     66.61   .
  13.8219   71.0(10)    0.0     66.59   .
  13.8322   71.0(10)    0.0     66.57   .
  13.8424   71.1(10)    0.0     66.55   .
  13.8526   71.0(10)    0.0     66.54   .
  13.8629   70.8(10)    0.0     66.52   .
  13.8731   70.6(10)    0.0     66.50   .
  13.8833   70.6(10)    0.0     66.49   .
  13.8936   70.6(10)    0.0     66.47   .
  13.9038   70.6(10)    0.0     66.45   .
  13.9140   70.5(10)    0.0     66.44   .
  13.9243   70.9(10)    0.0     66.42   .
  13.9345   70.9(10)    0.0     66.40   .
  13.9447   70.6(10)    0.0     66.39   .
  13.9550   70.5(10)    0.0     66.37   .
  13.9652   70.9(10)    0.0     66.35   .
  13.9754   70.6(10)    0.0     66.34   .
  13.9857   70.6(10)    0.0     66.32   .
  13.9959   70.4(10)    0.0     66.30   .
  14.0062   70.4(10)    0.0     66.29   .
  14.0164   70.7(10)    0.0     66.27   .
  14.0266   70.3(10)    0.0     66.25   .
  14.0369   70.2(10)    0.0     66.24   .
  14.0471   70.4(10)    0.0     66.22   .
  14.0573   70.2(10)    0.0     66.21   .
  14.0676   70.7(10)    0.0     66.19   .
  14.0778   70.1(10)    0.0     66.17   .
  14.0880   70.4(10)    0.0     66.16   .
  14.0983   70.1(10)    0.0     66.14   .
  14.1085   69.9(10)    0.0     66.12   .
  14.1187   69.8(10)    0.0     66.11   .
  14.1290   70.0(10)    0.0     66.09   .
  14.1392   70.1(10)    0.0     66.08   .
  14.1495   70.2(10)    0.0     66.06   .
  14.1597   70.2(10)    0.0     66.04   .
  14.1699   70.1(10)    0.0     66.03   .
  14.1802   70.2(10)    0.0     66.01   .
  14.1904   69.8(10)    0.0     66.00   .
  14.2006   70.0(10)    0.0     65.98   .
  14.2109   70.0(10)    0.0     65.96   .
  14.2211   69.9(10)    0.0     65.95   .
  14.2313   69.8(10)    0.0     65.93   .
  14.2416   69.7(10)    0.0     65.92   .
  14.2518   70.3(10)    0.0     65.90   .
  14.2620   69.8(10)    0.0     65.88   .
  14.2723   69.6(10)    0.0     65.87   .
  14.2825   69.7(10)    0.0     65.85   .
  14.2927   69.6(10)    0.0     65.84   .
  14.3030   69.8(10)    0.0     65.82   .
  14.3132   69.5(10)    0.0     65.80   .
  14.3235   69.7(10)    0.0     65.79   .
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  14.6203   68.3(10)    0.0     65.35   .
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  14.7022   68.6(10)    0.0     65.23   .
  14.7124   68.3(10)    0.0     65.21   .
  14.7226   68.7(10)    0.0     65.20   .
  14.7329   68.3(10)    0.0     65.18   .
  14.7431   68.4(10)    0.0     65.17   .
  14.7533   68.4(10)    0.0     65.15   .
  14.7636   68.6(10)    0.0     65.14   .
  14.7738   68.1(10)    0.0     65.12   .
  14.7841   68.2(10)    0.0     65.11   .
  14.7943   68.3(10)    0.0     65.09   .
  14.8045   68.0(10)    0.0     65.08   .
  14.8148   68.1(10)    0.0     65.07   .
  14.8250   68.3(10)    0.0     65.05   .
  14.8352   68.2(10)    0.0     65.04   .
  14.8455   68.1(10)    0.0     65.02   .
  14.8557   68.1(10)    0.0     65.01   .
  14.8659   67.8(10)    0.0     64.99   .
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  14.8864   68.3(10)    0.0     64.96   .
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  14.9069   67.7(10)    0.0     64.94   .
  14.9171   68.0(10)    0.0     64.92   .
  14.9273   67.5(10)    0.0     64.91   .
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  14.9888   67.4(10)    0.0     64.82   .
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  15.0297   67.5(10)    0.0     64.77   .
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  15.0502   67.3(10)    0.0     64.74   .
  15.0604   67.1(10)    0.0     64.72   .
  15.0706   67.4(10)    0.0     64.71   .
  15.0809   67.0(10)    0.0     64.70   .
  15.0911   67.4(10)    0.0     64.68   .
  15.1014   67.2(10)    0.0     64.67   .
  15.1116   67.2(10)    0.0     64.66   .
  15.1218   67.2(10)    0.0     64.64   .
  15.1321   67.3(10)    0.0     64.63   .
  15.1423   67.0(10)    0.0     64.61   .
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  15.1628   67.1(10)    0.0     64.59   .
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  15.1832   66.8(10)    0.0     64.56   .
  15.1935   67.0(10)    0.0     64.55   .
  15.2037   67.1(10)    0.0     64.53   .
  15.2139   67.2(10)    0.0     64.52   .
  15.2242   66.8(10)    0.0     64.51   .
  15.2344   67.0(10)    0.0     64.49   .
  15.2446   67.1(10)    0.0     64.48   .
  15.2549   66.9(10)    0.0     64.46   .
  15.2651   66.9(10)    0.0     64.45   .
  15.2754   66.4(10)    0.0     64.44   .
  15.2856   66.8(10)    0.0     64.42   .
  15.2958   66.7(10)    0.0     64.41   .
  15.3061   66.6(10)    0.0     64.40   .
  15.3163   66.5(10)    0.0     64.38   .
  15.3265   66.6(10)    0.0     64.37   .
  15.3368   66.4(10)    0.0     64.36   .
  15.3470   66.4(10)    0.0     64.34   .
  15.3572   66.7(10)    0.0     64.33   .
  15.3675   66.9(10)    0.0     64.32   .
  15.3777   66.5(10)    0.0     64.30   .
  15.3879   66.3(10)    0.0     64.29   .
  15.3982   66.4(10)    0.0     64.28   .
  15.4084   66.6(10)    0.0     64.27   .
  15.4187   66.5(10)    0.0     64.25   .
  15.4289   66.6(10)    0.0     64.24   .
  15.4391   66.3(10)    0.0     64.23   .
  15.4494   66.1(10)    0.0     64.21   .
  15.4596   66.0(10)    0.0     64.20   .
  15.4698   66.2(10)    0.0     64.19   .
  15.4801   66.3(10)    0.0     64.17   .
  15.4903   66.4(10)    0.0     64.16   .
  15.5005   66.2(10)    0.0     64.15   .
  15.5108   66.2(10)    0.0     64.13   .
  15.5210   66.0(10)    0.0     64.12   .
  15.5312   66.1(10)    0.0     64.11   .
  15.5415   65.9(10)    0.0     64.10   .
  15.5517   66.1(10)    0.0     64.08   .
  15.5619   65.9(10)    0.0     64.07   .
  15.5722   66.0(10)    0.0     64.06   .
  15.5824   66.0(10)    0.0     64.05   .
  15.5927   65.7(10)    0.0     64.03   .
  15.6029   65.4(10)    0.0     64.02   .
  15.6131   65.9(10)    0.0     64.01   .
  15.6234   65.7(10)    0.0     63.99   .
  15.6336   65.4(10)    0.0     63.98   .
  15.6438   65.7(10)    0.0     63.97   .
  15.6541   65.6(10)    0.0     63.96   .
  15.6643   65.5(10)    0.0     63.94   .
  15.6745   65.6(10)    0.0     63.93   .
  15.6848   65.7(10)    0.0     63.92   .
  15.6950   65.7(10)    0.0     63.91   .
  15.7052   65.4(10)    0.0     63.89   .
  15.7155   65.3(10)    0.0     63.88   .
  15.7257   65.3(10)    0.0     63.87   .
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  15.7462   65.5(10)    0.0     63.84   .
  15.7564   65.0(10)    0.0     63.83   .
  15.7667   65.2(10)    0.0     63.82   .
  15.7769   65.0(10)    0.0     63.81   .
  15.7871   64.8(10)    0.0     63.79   .
  15.7974   65.6(10)    0.0     63.78   .
  15.8076   65.0(10)    0.0     63.77   .
  15.8178   65.3(10)    0.0     63.76   .
  15.8281   65.2(10)    0.0     63.75   .
  15.8383   65.1(10)    0.0     63.73   .
  15.8485   64.9(10)    0.0     63.72   .
  15.8588   65.0(10)    0.0     63.71   .
  15.8690   65.3(10)    0.0     63.70   .
  15.8792   65.1(10)    0.0     63.68   .
  15.8895   64.7(10)    0.0     63.67   .
  15.8997   64.8(10)    0.0     63.66   .
  15.9100   64.8(10)    0.0     63.65   .
  15.9202   64.7(10)    0.0     63.64   .
  15.9304   64.8(10)    0.0     63.62   .
  15.9407   64.5(10)    0.0     63.61   .
  15.9509   65.0(10)    0.0     63.60   .
  15.9611   64.7(10)    0.0     63.59   .
  15.9714   64.2(10)    0.0     63.58   .
  15.9816   64.5(10)    0.0     63.56   .
  15.9918   64.4(10)    0.0     63.55   .
  16.0021   64.6(10)    1.000   63.54   63.56
  16.0123   64.9(10)    1.000   63.53   63.55
  16.0225   64.8(10)    1.000   63.52   63.54
  16.0328   64.3(10)    1.000   63.50   63.52
  16.0430   64.6(10)    1.000   63.49   63.51
  16.0533   64.5(10)    1.000   63.48   63.50
  16.0635   64.1(10)    1.000   63.47   63.49
  16.0737   64.5(10)    1.000   63.46   63.48
  16.0840   64.1(10)    1.000   63.45   63.47
  16.0942   64.3(10)    1.000   63.43   63.45
  16.1044   64.3(10)    1.000   63.42   63.44
  16.1147   64.0(10)    1.000   63.41   63.43
  16.1249   64.2(10)    1.000   63.40   63.42
  16.1351   64.1(10)    1.000   63.39   63.41
  16.1454   63.9(10)    1.000   63.38   63.40
  16.1556   64.3(10)    1.000   63.36   63.39
  16.1658   64.4(10)    1.000   63.35   63.37
  16.1761   64.0(10)    1.000   63.34   63.36
  16.1863   63.8(10)    1.000   63.33   63.35
  16.1965   63.9(10)    1.000   63.32   63.34
  16.2068   63.8(10)    1.000   63.31   63.33
  16.2170   64.0(10)    1.000   63.30   63.32
  16.2273   63.7(10)    1.000   63.28   63.31
  16.2375   64.0(10)    1.000   63.27   63.29
  16.2477   63.7(10)    1.000   63.26   63.28
  16.2580   63.6(10)    1.000   63.25   63.27
  16.2682   63.7(10)    1.000   63.24   63.26
  16.2784   63.4(10)    1.000   63.23   63.25
  16.2887   63.5(10)    1.000   63.22   63.24
  16.2989   63.4(10)    1.000   63.20   63.23
  16.3091   63.5(10)    1.000   63.19   63.22
  16.3194   63.8(10)    1.000   63.18   63.21
  16.3296   63.5(10)    1.000   63.17   63.19
  16.3398   63.4(10)    1.000   63.16   63.18
  16.3501   63.3(10)    1.000   63.15   63.17
  16.3603   63.3(10)    1.000   63.14   63.16
  16.3706   63.6(10)    1.000   63.13   63.15
  16.3808   63.5(10)    1.000   63.11   63.14
  16.3910   63.2(10)    1.000   63.10   63.13
  16.4013   63.3(10)    1.000   63.09   63.12
  16.4115   63.6(10)    1.000   63.08   63.11
  16.4217   63.0(10)    1.000   63.07   63.10
  16.4320   63.5(10)    1.000   63.06   63.09
  16.4422   63.5(10)    1.000   63.05   63.07
  16.4524   63.0(10)    1.000   63.04   63.06
  16.4627   62.9(10)    1.000   63.03   63.05
  16.4729   63.3(10)    1.000   63.02   63.04
  16.4831   63.0(10)    1.000   63.00   63.03
  16.4934   63.4(10)    1.000   62.99   63.02
  16.5036   63.4(10)    1.000   62.98   63.01
  16.5138   63.0(10)    1.000   62.97   63.00
  16.5241   63.1(10)    1.000   62.96   62.99
  16.5343   63.1(10)    1.000   62.95   62.98
  16.5446   63.1(10)    1.000   62.94   62.97
  16.5548   63.2(10)    1.000   62.93   62.96
  16.5650   62.7(10)    1.000   62.92   62.95
  16.5753   62.5(10)    1.000   62.91   62.94
  16.5855   62.9(10)    1.000   62.90   62.93
  16.5957   63.0(10)    1.000   62.89   62.92
  16.6060   62.8(10)    1.000   62.87   62.90
  16.6162   62.8(10)    1.000   62.86   62.89
  16.6264   62.8(10)    1.000   62.85   62.88
  16.6367   62.9(10)    1.000   62.84   62.87
  16.6469   62.7(10)    1.000   62.83   62.86
  16.6571   63.0(10)    1.000   62.82   62.85
  16.6674   62.8(10)    1.000   62.81   62.84
  16.6776   62.4(10)    1.000   62.80   62.83
  16.6879   63.1(10)    1.000   62.79   62.82
  16.6981   62.4(10)    1.000   62.78   62.81
  16.7083   62.9(10)    1.000   62.77   62.80
  16.7186   62.9(10)    1.000   62.76   62.79
  16.7288   62.3(10)    1.000   62.75   62.78
  16.7390   62.9(10)    1.000   62.74   62.77
  16.7493   62.5(10)    1.000   62.73   62.76
  16.7595   62.5(10)    1.000   62.72   62.75
  16.7697   62.7(10)    1.000   62.71   62.74
  16.7800   62.7(10)    1.000   62.70   62.73
  16.7902   62.2(10)    1.000   62.69   62.72
  16.8004   62.5(10)    1.000   62.68   62.71
  16.8107   62.7(10)    1.000   62.66   62.70
  16.8209   62.6(10)    1.000   62.65   62.69
  16.8311   62.4(10)    1.000   62.64   62.68
  16.8414   62.8(10)    1.000   62.63   62.67
  16.8516   62.6(10)    1.000   62.62   62.66
  16.8619   62.4(10)    1.000   62.61   62.65
  16.8721   62.5(10)    1.000   62.60   62.64
  16.8823   62.7(10)    1.000   62.59   62.63
  16.8926   62.9(10)    1.000   62.58   62.62
  16.9028   62.5(10)    1.000   62.57   62.61
  16.9130   62.5(10)    1.000   62.56   62.60
  16.9233   62.6(10)    1.000   62.55   62.59
  16.9335   62.3(10)    1.000   62.54   62.58
  16.9437   62.4(10)    1.000   62.53   62.57
  16.9540   62.6(10)    1.000   62.52   62.56
  16.9642   62.7(10)    1.000   62.51   62.55
  16.9744   62.3(10)    1.000   62.50   62.55
  16.9847   62.4(10)    1.000   62.49   62.54
  16.9949   62.4(10)    1.000   62.48   62.53
  17.0052   61.9(10)    1.000   62.47   62.52
  17.0154   62.5(10)    1.000   62.46   62.51
  17.0256   62.4(10)    1.000   62.45   62.50
  17.0359   62.3(10)    1.000   62.44   62.49
  17.0461   62.3(10)    1.000   62.43   62.48
  17.0563   62.6(10)    1.000   62.42   62.47
  17.0666   62.1(10)    1.000   62.41   62.46
  17.0768   62.2(10)    1.000   62.40   62.45
  17.0870   62.5(10)    1.000   62.39   62.44
  17.0973   62.2(10)    1.000   62.38   62.43
  17.1075   62.2(10)    1.000   62.37   62.42
  17.1177   62.3(10)    1.000   62.36   62.41
  17.1280   61.8(10)    1.000   62.35   62.41
  17.1382   62.3(10)    1.000   62.34   62.40
  17.1484   61.9(10)    1.000   62.33   62.39
  17.1587   62.2(10)    1.000   62.32   62.38
  17.1689   62.2(10)    1.000   62.31   62.37
  17.1792   62.2(10)    1.000   62.31   62.36
  17.1894   61.9(10)    1.000   62.30   62.35
  17.1996   62.0(10)    1.000   62.29   62.34
  17.2099   62.2(10)    1.000   62.28   62.33
  17.2201   62.2(10)    1.000   62.27   62.32
  17.2303   62.2(10)    1.000   62.26   62.32
  17.2406   62.3(10)    1.000   62.25   62.31
  17.2508   61.8(10)    1.000   62.24   62.30
  17.2610   61.8(10)    1.000   62.23   62.29
  17.2713   62.1(10)    1.000   62.22   62.28
  17.2815   61.7(10)    1.000   62.21   62.27
  17.2917   61.8(10)    1.000   62.20   62.26
  17.3020   62.2(10)    1.000   62.19   62.26
  17.3122   62.1(10)    1.000   62.18   62.25
  17.3225   61.9(10)    1.000   62.17   62.24
  17.3327   62.1(10)    1.000   62.16   62.23
  17.3429   61.6(10)    1.000   62.15   62.22
  17.3532   61.8(10)    1.000   62.14   62.21
  17.3634   61.8(10)    1.000   62.13   62.20
  17.3736   61.8(10)    1.000   62.12   62.20
  17.3839   62.1(10)    1.000   62.12   62.19
  17.3941   62.3(10)    1.000   62.11   62.18
  17.4043   62.0(10)    1.000   62.10   62.17
  17.4146   61.6(10)    1.000   62.09   62.16
  17.4248   62.0(10)    1.000   62.08   62.16
  17.4350   61.9(10)    1.000   62.07   62.15
  17.4453   62.0(10)    1.000   62.06   62.14
  17.4555   61.7(10)    1.000   62.05   62.13
  17.4657   61.5(10)    1.000   62.04   62.12
  17.4760   61.6(10)    1.000   62.03   62.12
  17.4862   61.9(10)    1.000   62.02   62.11
  17.4965   61.7(10)    1.000   62.01   62.10
  17.5067   61.9(10)    1.000   62.00   62.09
  17.5169   61.8(10)    1.000   62.00   62.08
  17.5272   61.6(10)    1.000   61.99   62.08
  17.5374   61.5(10)    1.000   61.98   62.07
  17.5476   61.9(10)    1.000   61.97   62.06
  17.5579   61.7(10)    1.000   61.96   62.05
  17.5681   61.6(10)    1.000   61.95   62.05
  17.5783   61.7(10)    1.000   61.94   62.04
  17.5886   61.5(10)    1.000   61.93   62.03
  17.5988   61.9(10)    1.000   61.92   62.02
  17.6090   61.8(10)    1.000   61.91   62.02
  17.6193   61.6(10)    1.000   61.91   62.01
  17.6295   61.8(10)    1.000   61.90   62.00
  17.6398   61.6(10)    1.000   61.89   62.00
  17.6500   61.6(10)    1.000   61.88   61.99
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  20.1065   60.1(10)    1.000   60.17   60.25
  20.1167   60.1(10)    1.000   60.17   60.24
  20.1270   60.2(10)    1.000   60.16   60.24
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  20.1577   60.3(10)    1.000   60.15   60.22
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  30.4341   61.2(10)    1.000   57.97   60.87
  30.4443   61.5(10)    1.000   57.97   60.96
  30.4546   61.6(10)    1.000   57.96   61.06
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  36.8620   68.4(10)    1.000   57.55   68.43
  36.8722   67.7(10)    1.000   57.55   68.12
  36.8825   67.5(10)    1.000   57.55   67.83
  36.8927   67.2(10)    1.000   57.55   67.55
  36.9029   67.1(10)    1.000   57.55   67.28
  36.9132   67.2(10)    1.000   57.55   67.02
  36.9234   66.4(10)    1.000   57.55   66.76
  36.9336   66.2(10)    1.000   57.55   66.52
  36.9439   65.9(10)    1.000   57.55   66.29
  36.9541   66.2(10)    1.000   57.55   66.06
  36.9643   65.5(10)    1.000   57.54   65.84
  36.9746   65.3(10)    1.000   57.54   65.63
  36.9848   65.3(10)    1.000   57.54   65.42
  36.9950   65.2(10)    1.000   57.54   65.23
  37.0053   64.9(10)    1.000   57.54   65.04
  37.0155   64.7(10)    1.000   57.54   64.85
  37.0258   64.2(10)    1.000   57.54   64.67
  37.0360   64.1(10)    1.000   57.54   64.50
  37.0462   63.8(10)    1.000   57.54   64.34
  37.0565   63.6(10)    1.000   57.54   64.18
  37.0667   63.5(10)    1.000   57.54   64.02
  37.0769   63.4(10)    1.000   57.54   63.87
  37.0872   63.7(10)    1.000   57.54   63.73
  37.0974   63.6(10)    1.000   57.53   63.59
  37.1076   63.3(10)    1.000   57.53   63.45
  37.1179   63.0(10)    1.000   57.53   63.32
  37.1281   63.2(10)    1.000   57.53   63.20
  37.1383   62.9(10)    1.000   57.53   63.08
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  37.1588   63.4(10)    1.000   57.53   62.84
  37.1691   62.3(10)    1.000   57.53   62.73
  37.1793   62.4(10)    1.000   57.53   62.62
  37.1895   62.2(10)    1.000   57.53   62.52
  37.1998   62.4(10)    1.000   57.53   62.42
  37.2100   62.4(10)    1.000   57.53   62.32
  37.2202   61.8(10)    1.000   57.52   62.23
  37.2305   62.1(10)    1.000   57.52   62.13
  37.2407   62.1(10)    1.000   57.52   62.04
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  37.2612   62.0(10)    1.000   57.52   61.87
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  37.2816   61.8(10)    1.000   57.52   61.72
  37.2919   61.5(10)    1.000   57.52   61.64
  37.3021   61.3(10)    1.000   57.52   61.57
  37.3123   61.2(10)    1.000   57.52   61.49
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  37.3328   61.2(10)    1.000   57.52   61.36
  37.3431   61.2(10)    1.000   57.51   61.29
  37.3533   61.0(10)    1.000   57.51   61.23
  37.3635   61.1(10)    1.000   57.51   61.17
  37.3738   60.9(10)    1.000   57.51   61.11
  37.3840   61.1(10)    1.000   57.51   61.05
  37.3942   61.1(10)    1.000   57.51   60.99
  37.4045   60.9(10)    1.000   57.51   60.94
  37.4147   61.1(10)    1.000   57.51   60.89
  37.4249   60.9(10)    1.000   57.51   60.84
  37.4352   60.7(10)    1.000   57.51   60.79
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  37.4556   60.9(10)    1.000   57.50   60.69
  37.4659   60.7(10)    1.000   57.50   60.65
  37.4761   60.5(10)    1.000   57.50   60.60
  37.4864   60.4(10)    1.000   57.50   60.56
  37.4966   60.3(10)    1.000   57.50   60.52
  37.5068   60.2(10)    1.000   57.50   60.48
  37.5171   60.6(10)    1.000   57.50   60.44
  37.5273   60.4(10)    1.000   57.50   60.41
  37.5375   60.6(10)    1.000   57.50   60.37
  37.5478   60.2(10)    1.000   57.50   60.34
  37.5580   60.3(10)    1.000   57.50   60.30
  37.5682   60.1(10)    1.000   57.50   60.27
  37.5785   60.4(10)    1.000   57.49   60.24
  37.5887   60.1(10)    1.000   57.49   60.21
  37.5989   59.8(10)    1.000   57.49   60.18
  37.6092   59.8(10)    1.000   57.49   60.15
  37.6194   60.1(10)    1.000   57.49   60.13
  37.6296   60.1(10)    1.000   57.49   60.10
  37.6399   60.3(10)    1.000   57.49   60.08
  37.6501   60.1(10)    1.000   57.49   60.05
  37.6604   60.0(10)    1.000   57.49   60.03
  37.6706   59.9(10)    1.000   57.49   60.01
  37.6808   60.2(10)    1.000   57.49   59.99
  37.6911   59.6(10)    1.000   57.49   59.97
  37.7013   60.3(10)    1.000   57.48   59.95
  37.7115   60.2(10)    1.000   57.48   59.94
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  37.7320   60.0(10)    1.000   57.48   59.91
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  37.7729   60.1(10)    1.000   57.48   59.85
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  37.7934   60.3(10)    1.000   57.48   59.83
  37.8037   60.2(10)    1.000   57.48   59.82
  37.8139   60.2(10)    1.000   57.47   59.81
  37.8241   60.0(10)    1.000   57.47   59.80
  37.8344   60.1(10)    1.000   57.47   59.80
  37.8446   59.8(10)    1.000   57.47   59.79
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  37.8651   60.2(10)    1.000   57.47   59.77
  37.8753   59.9(10)    1.000   57.47   59.77
  37.8855   60.1(10)    1.000   57.47   59.76
  37.8958   59.4(10)    1.000   57.47   59.75
  37.9060   60.1(10)    1.000   57.47   59.75
  37.9162   60.0(10)    1.000   57.47   59.74
  37.9265   59.8(10)    1.000   57.46   59.73
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  37.9469   60.1(10)    1.000   57.46   59.72
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  37.9674   60.2(10)    1.000   57.46   59.70
  37.9777   60.0(10)    1.000   57.46   59.69
  37.9879   60.0(10)    1.000   57.46   59.68
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  38.0084   60.2(10)    1.000   57.46   59.66
  38.0186   60.3(10)    1.000   57.46   59.65
  38.0288   60.2(10)    1.000   57.46   59.64
  38.0391   59.9(10)    1.000   57.46   59.62
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  38.0595   60.1(10)    1.000   57.45   59.59
  38.0698   60.0(10)    1.000   57.45   59.57
  38.0800   60.2(10)    1.000   57.45   59.56
  38.0902   59.7(10)    1.000   57.45   59.54
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  38.1210   59.4(10)    1.000   57.45   59.47
  38.1312   59.6(10)    1.000   57.45   59.45
  38.1414   59.7(10)    1.000   57.45   59.43
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  38.1619   59.6(10)    1.000   57.44   59.38
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  38.1824   59.2(10)    1.000   57.44   59.33
  38.1926   59.3(10)    1.000   57.44   59.30
  38.2028   59.7(10)    1.000   57.44   59.28
  38.2131   59.4(10)    1.000   57.44   59.25
  38.2233   59.2(10)    1.000   57.44   59.22
  38.2335   59.3(10)    1.000   57.44   59.20
  38.2438   59.0(10)    1.000   57.44   59.17
  38.2540   59.3(10)    1.000   57.44   59.14
  38.2642   59.3(10)    1.000   57.44   59.12
  38.2745   59.2(10)    1.000   57.43   59.09
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  38.2950   59.2(10)    1.000   57.43   59.04
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  38.4383   58.5(10)    1.000   57.42   58.72
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  38.4587   58.3(10)    1.000   57.42   58.68
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  38.4792   58.3(10)    1.000   57.42   58.64
  38.4894   58.6(10)    1.000   57.42   58.62
  38.4997   58.3(10)    1.000   57.41   58.60
  38.5099   58.4(10)    1.000   57.41   58.59
  38.5201   58.2(10)    1.000   57.41   58.57
  38.5304   58.5(10)    1.000   57.41   58.55
  38.5406   58.1(10)    1.000   57.41   58.54
  38.5508   58.0(10)    1.000   57.41   58.52
  38.5611   58.2(10)    1.000   57.41   58.51
  38.5713   58.3(10)    1.000   57.41   58.49
  38.5815   58.3(10)    1.000   57.41   58.48
  38.5918   58.3(10)    1.000   57.41   58.46
  38.6020   58.2(10)    1.000   57.40   58.45
  38.6123   58.0(10)    1.000   57.40   58.43
  38.6225   58.2(10)    1.000   57.40   58.42
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  38.6532   58.1(10)    1.000   57.40   58.38
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  38.7146   58.1(10)    1.000   57.39   58.31
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  38.7351   57.7(10)    1.000   57.39   58.29
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  38.7556   58.2(10)    1.000   57.39   58.27
  38.7658   58.2(10)    1.000   57.39   58.26
  38.7760   57.6(10)    1.000   57.39   58.25
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  39.8303   57.2(10)    1.000   57.29   57.72
  39.8405   57.3(10)    1.000   57.29   57.72
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  39.9122   57.2(10)    1.000   57.28   57.70
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  39.9429   57.4(10)    1.000   57.28   57.69
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  40.0043   57.3(10)    1.000   57.27   57.68
  40.0145   57.2(10)    1.000   57.27   57.68
  40.0248   57.4(10)    1.000   57.27   57.68
  40.0350   57.3(10)    1.000   57.27   57.67
  40.0452   57.2(10)    1.000   57.27   57.67
  40.0555   57.1(10)    1.000   57.27   57.67
  40.0657   57.3(10)    1.000   57.26   57.67
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  43.2694   59.0(10)    1.000   56.92   58.46
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  84.9176   55.3(10)    1.000   55.35   55.57
  84.9278   55.4(10)    1.000   55.35   55.57
  84.9381   55.3(10)    1.000   55.35   55.57
  84.9483   55.3(10)    1.000   55.35   55.57
  84.9585   55.5(10)    1.000   55.35   55.57
  84.9688   55.5(10)    1.000   55.36   55.56
  84.9790   55.6(10)    1.000   55.36   55.56
  84.9892   55.4(10)   .        .       .
  84.9995   55.5(10)   .        .       .
_pd_meas_number_of_points              7133
_pd_proc_number_of_points              7133

_reflns_number_total                   36
_reflns_limit_h_min                    1
_reflns_limit_h_max                    8
_reflns_limit_k_min                    0
_reflns_limit_k_max                    6
_reflns_limit_l_min                    0
_reflns_limit_l_max                    5
_reflns_d_resolution_high              1.147
_reflns_d_resolution_low               4.729

# Powder diffraction data for histogram  2
data_ALFENIO4-0NITET-GOPT_p_02

_pd_block_id
  2013-11-19T12:22|ALFENIO4-0NITET-GOPT_H_02|James_Gerken|
#==============================================================================
# 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'

# phase table
loop_     _pd_phase_id
          _pd_phase_block_id
          _pd_phase_mass_%
          _pd_proc_ls_profile_function
          _pd_proc_ls_peak_cutoff
  1  2013-11-19T12:22|ALFENIO4-0NITET-GOPT_phase1|James_Gerken||
          ?
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =   29.679 #2(GV)   =  -11.836 #3(GW)   =    4.304
 #4(LX)   =    0.000 #5(LY)   =  203.486 #6(trns) =   -0.469
 #7(asym) =  -0.0145 #8(shft) =   0.0136 #9(GP)   =    0.000
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
           0.00100

loop_ _atom_type_symbol
      _atom_type_scat_dispersion_real
      _atom_type_scat_dispersion_imag
      _atom_type_scat_Cromer_Mann_a1
      _atom_type_scat_Cromer_Mann_a2
      _atom_type_scat_Cromer_Mann_a3
      _atom_type_scat_Cromer_Mann_a4
      _atom_type_scat_Cromer_Mann_b1
      _atom_type_scat_Cromer_Mann_b2
      _atom_type_scat_Cromer_Mann_b3
      _atom_type_scat_Cromer_Mann_b4
      _atom_type_scat_Cromer_Mann_c
      _atom_type_scat_source
  Al+3    0.000    0.000
 4.17448 1.93816 3.38760 4.14553 1.20296 0.22875 0.52814 8.28524 0.70679 
  International_Tables_Vol_C
  Fe+3    0.000    0.000
 11.1764 4.61470 7.38630 0.30050 3.39480 11.6729 0.07240 38.5566 0.97070 
  International_Tables_Vol_C
  Ni+2    0.000    0.000
 11.4166 3.67660 7.40050 0.24490 5.34420 8.87300 0.97730 22.1626 0.86140 
  International_Tables_Vol_C
  O-2    0.000    0.000
 3.76936 15.0797 2.53342 6.30430 1.91579 40.3445 1.55094 0.31291 0.22789 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       0.5

loop_
      _diffrn_radiation_wavelength
      _diffrn_radiation_wavelength_wt
      _diffrn_radiation_type
      _diffrn_radiation_wavelength_id
                      1.540500      1.000   K\a~1~  1
                      1.544300      0.500   K\a~2~  2
_pd_proc_ls_prof_R_factor              0.0046
_pd_proc_ls_prof_wR_factor             0.0065
_pd_proc_ls_prof_wR_expected           0.0169
_refine_ls_R_Fsqd_factor               0.03731

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  6 terms.
 Shifted Chebyshev function of 1st kind
      1:    56.7409     2:   -2.10032     3:   0.454008     4:   0.130583    
      5:   3.707810E-02 6:  -2.317480E-03
;

_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 3
 Surface roughness abs. correction (Suortti)
Terms =     0.16463        0.70000    
Correction is not refined.
;
_exptl_absorpt_correction_T_min        0.38784
_exptl_absorpt_correction_T_max        0.81857
# Extinction correction
_gsas_exptl_extinct_corr_T_min         1.00000
_gsas_exptl_extinct_corr_T_max         1.00000
_pd_proc_info_datetime                 2013-11-19T12:22:30
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----

loop_
      _pd_meas_2theta_scan
      _pd_meas_intensity_total
      _pd_proc_ls_weight
      _pd_proc_intensity_bkg_calc
      _pd_calc_intensity_total
  27.5000   59.3(10)    1.000   59.20   59.32
  27.5102   59.0(10)    1.000   59.20   59.32
  27.5205   58.8(10)    1.000   59.20   59.32
  27.5307   59.0(10)    1.000   59.20   59.32
  27.5409   59.2(10)    1.000   59.20   59.31
  27.5512   58.8(10)    1.000   59.20   59.31
  27.5614   59.3(10)    1.000   59.19   59.31
  27.5716   59.1(10)    1.000   59.19   59.31
  27.5819   58.9(10)    1.000   59.19   59.31
  27.5921   59.1(10)    1.000   59.19   59.31
  27.6024   59.2(10)    1.000   59.19   59.31
  27.6126   59.1(10)    1.000   59.19   59.31
  27.6228   59.3(10)    1.000   59.18   59.31
  27.6331   59.3(10)    1.000   59.18   59.30
  27.6433   58.7(10)    1.000   59.18   59.30
  27.6535   59.1(10)    1.000   59.18   59.30
  27.6638   58.9(10)    1.000   59.18   59.30
  27.6740   58.9(10)    1.000   59.18   59.30
  27.6842   59.4(10)    1.000   59.17   59.30
  27.6945   59.1(10)    1.000   59.17   59.30
  27.7047   59.0(10)    1.000   59.17   59.30
  27.7149   59.2(10)    1.000   59.17   59.30
  27.7252   59.3(10)    1.000   59.17   59.29
  27.7354   59.3(10)    1.000   59.17   59.29
  27.7457   59.1(10)    1.000   59.16   59.29
  27.7559   59.4(10)    1.000   59.16   59.29
  27.7661   59.2(10)    1.000   59.16   59.29
  27.7764   59.2(10)    1.000   59.16   59.29
  27.7866   59.3(10)    1.000   59.16   59.29
  27.7968   59.1(10)    1.000   59.16   59.29
  27.8071   59.3(10)    1.000   59.15   59.29
  27.8173   59.5(10)    1.000   59.15   59.28
  27.8275   59.1(10)    1.000   59.15   59.28
  27.8378   59.3(10)    1.000   59.15   59.28
  27.8480   59.0(10)    1.000   59.15   59.28
  27.8582   58.8(10)    1.000   59.15   59.28
  27.8685   59.3(10)    1.000   59.14   59.28
  27.8787   58.9(10)    1.000   59.14   59.28
  27.8889   59.2(10)    1.000   59.14   59.28
  27.8992   58.9(10)    1.000   59.14   59.28
  27.9094   59.2(10)    1.000   59.14   59.28
  27.9197   58.8(10)    1.000   59.14   59.27
  27.9299   59.2(10)    1.000   59.13   59.27
  27.9401   59.4(10)    1.000   59.13   59.27
  27.9504   59.2(10)    1.000   59.13   59.27
  27.9606   59.2(10)    1.000   59.13   59.27
  27.9708   59.2(10)    1.000   59.13   59.27
  27.9811   59.1(10)    1.000   59.12   59.27
  27.9913   58.9(10)    1.000   59.12   59.27
  28.0015   59.2(10)    1.000   59.12   59.27
  28.0118   58.6(10)    1.000   59.12   59.27
  28.0220   59.2(10)    1.000   59.12   59.27
  28.0322   59.1(10)    1.000   59.12   59.26
  28.0425   58.9(10)    1.000   59.11   59.26
  28.0527   59.3(10)    1.000   59.11   59.26
  28.0630   59.0(10)    1.000   59.11   59.26
  28.0732   59.2(10)    1.000   59.11   59.26
  28.0834   59.2(10)    1.000   59.11   59.26
  28.0937   58.9(10)    1.000   59.11   59.26
  28.1039   59.0(10)    1.000   59.10   59.26
  28.1141   59.1(10)    1.000   59.10   59.26
  28.1244   59.1(10)    1.000   59.10   59.26
  28.1346   59.1(10)    1.000   59.10   59.26
  28.1448   58.9(10)    1.000   59.10   59.26
  28.1551   59.0(10)    1.000   59.10   59.26
  28.1653   58.9(10)    1.000   59.10   59.25
  28.1755   59.1(10)    1.000   59.09   59.25
  28.1858   59.0(10)    1.000   59.09   59.25
  28.1960   59.0(10)    1.000   59.09   59.25
  28.2062   58.9(10)    1.000   59.09   59.25
  28.2165   59.0(10)    1.000   59.09   59.25
  28.2267   59.2(10)    1.000   59.09   59.25
  28.2370   59.4(10)    1.000   59.08   59.25
  28.2472   59.1(10)    1.000   59.08   59.25
  28.2574   59.1(10)    1.000   59.08   59.25
  28.2677   59.2(10)    1.000   59.08   59.25
  28.2779   58.7(10)    1.000   59.08   59.25
  28.2881   58.7(10)    1.000   59.08   59.25
  28.2984   59.4(10)    1.000   59.07   59.25
  28.3086   58.9(10)    1.000   59.07   59.24
  28.3188   59.0(10)    1.000   59.07   59.24
  28.3291   59.2(10)    1.000   59.07   59.24
  28.3393   58.8(10)    1.000   59.07   59.24
  28.3495   58.9(10)    1.000   59.07   59.24
  28.3598   58.9(10)    1.000   59.06   59.24
  28.3700   58.9(10)    1.000   59.06   59.24
  28.3803   58.6(10)    1.000   59.06   59.24
  28.3905   59.0(10)    1.000   59.06   59.24
  28.4007   59.1(10)    1.000   59.06   59.24
  28.4110   59.0(10)    1.000   59.06   59.24
  28.4212   58.9(10)    1.000   59.05   59.24
  28.4314   59.1(10)    1.000   59.05   59.24
  28.4417   58.6(10)    1.000   59.05   59.24
  28.4519   59.0(10)    1.000   59.05   59.24
  28.4621   59.2(10)    1.000   59.05   59.24
  28.4724   59.0(10)    1.000   59.05   59.24
  28.4826   58.9(10)    1.000   59.04   59.24
  28.4928   59.0(10)    1.000   59.04   59.24
  28.5031   59.0(10)    1.000   59.04   59.24
  28.5133   58.9(10)    1.000   59.04   59.24
  28.5235   58.9(10)    1.000   59.04   59.23
  28.5338   59.1(10)    1.000   59.04   59.23
  28.5440   59.0(10)    1.000   59.03   59.23
  28.5543   59.0(10)    1.000   59.03   59.23
  28.5645   58.9(10)    1.000   59.03   59.23
  28.5747   59.0(10)    1.000   59.03   59.23
  28.5850   58.9(10)    1.000   59.03   59.23
  28.5952   58.9(10)    1.000   59.03   59.23
  28.6054   59.1(10)    1.000   59.02   59.23
  28.6157   58.8(10)    1.000   59.02   59.23
  28.6259   58.9(10)    1.000   59.02   59.23
  28.6361   59.2(10)    1.000   59.02   59.23
  28.6464   58.9(10)    1.000   59.02   59.23
  28.6566   58.8(10)    1.000   59.02   59.23
  28.6668   58.9(10)    1.000   59.01   59.23
  28.6771   59.2(10)    1.000   59.01   59.23
  28.6873   59.0(10)    1.000   59.01   59.23
  28.6976   58.9(10)    1.000   59.01   59.23
  28.7078   58.7(10)    1.000   59.01   59.23
  28.7180   58.9(10)    1.000   59.01   59.23
  28.7283   59.0(10)    1.000   59.00   59.23
  28.7385   59.0(10)    1.000   59.00   59.23
  28.7487   59.1(10)    1.000   59.00   59.23
  28.7590   58.9(10)    1.000   59.00   59.23
  28.7692   58.8(10)    1.000   59.00   59.23
  28.7794   58.8(10)    1.000   59.00   59.23
  28.7897   59.0(10)    1.000   58.99   59.23
  28.7999   58.9(10)    1.000   58.99   59.23
  28.8101   59.2(10)    1.000   58.99   59.23
  28.8204   59.1(10)    1.000   58.99   59.23
  28.8306   58.9(10)    1.000   58.99   59.23
  28.8408   59.0(10)    1.000   58.99   59.23
  28.8511   59.0(10)    1.000   58.98   59.23
  28.8613   59.1(10)    1.000   58.98   59.23
  28.8716   59.2(10)    1.000   58.98   59.24
  28.8818   59.1(10)    1.000   58.98   59.24
  28.8920   59.2(10)    1.000   58.98   59.24
  28.9023   59.1(10)    1.000   58.98   59.24
  28.9125   59.2(10)    1.000   58.97   59.24
  28.9227   58.8(10)    1.000   58.97   59.24
  28.9330   59.0(10)    1.000   58.97   59.24
  28.9432   59.0(10)    1.000   58.97   59.24
  28.9534   59.2(10)    1.000   58.97   59.24
  28.9637   59.0(10)    1.000   58.97   59.24
  28.9739   59.3(10)    1.000   58.97   59.24
  28.9841   58.9(10)    1.000   58.96   59.24
  28.9944   59.0(10)    1.000   58.96   59.24
  29.0046   59.1(10)    1.000   58.96   59.24
  29.0149   59.1(10)    1.000   58.96   59.24
  29.0251   59.1(10)    1.000   58.96   59.25
  29.0353   59.5(10)    1.000   58.96   59.25
  29.0456   59.1(10)    1.000   58.95   59.25
  29.0558   58.9(10)    1.000   58.95   59.25
  29.0660   59.2(10)    1.000   58.95   59.25
  29.0763   58.8(10)    1.000   58.95   59.25
  29.0865   58.9(10)    1.000   58.95   59.25
  29.0967   59.1(10)    1.000   58.95   59.25
  29.1070   59.2(10)    1.000   58.94   59.25
  29.1172   59.1(10)    1.000   58.94   59.26
  29.1274   59.1(10)    1.000   58.94   59.26
  29.1377   58.9(10)    1.000   58.94   59.26
  29.1479   59.2(10)    1.000   58.94   59.26
  29.1581   59.4(10)    1.000   58.94   59.26
  29.1684   59.0(10)    1.000   58.93   59.26
  29.1786   58.9(10)    1.000   58.93   59.26
  29.1889   59.1(10)    1.000   58.93   59.27
  29.1991   59.1(10)    1.000   58.93   59.27
  29.2093   58.6(10)    1.000   58.93   59.27
  29.2196   59.1(10)    1.000   58.93   59.27
  29.2298   59.2(10)    1.000   58.92   59.27
  29.2400   58.9(10)    1.000   58.92   59.27
  29.2503   59.3(10)    1.000   58.92   59.28
  29.2605   59.2(10)    1.000   58.92   59.28
  29.2707   59.1(10)    1.000   58.92   59.28
  29.2810   59.4(10)    1.000   58.92   59.28
  29.2912   59.0(10)    1.000   58.92   59.28
  29.3014   59.2(10)    1.000   58.91   59.29
  29.3117   59.2(10)    1.000   58.91   59.29
  29.3219   59.2(10)    1.000   58.91   59.29
  29.3322   59.3(10)    1.000   58.91   59.29
  29.3424   59.3(10)    1.000   58.91   59.30
  29.3526   59.0(10)    1.000   58.91   59.30
  29.3629   59.6(10)    1.000   58.90   59.30
  29.3731   59.4(10)    1.000   58.90   59.31
  29.3833   59.1(10)    1.000   58.90   59.31
  29.3936   59.1(10)    1.000   58.90   59.31
  29.4038   59.3(10)    1.000   58.90   59.31
  29.4140   58.9(10)    1.000   58.90   59.32
  29.4243   59.4(10)    1.000   58.89   59.32
  29.4345   59.3(10)    1.000   58.89   59.32
  29.4447   58.9(10)    1.000   58.89   59.33
  29.4550   59.2(10)    1.000   58.89   59.33
  29.4652   59.3(10)    1.000   58.89   59.34
  29.4754   59.3(10)    1.000   58.89   59.34
  29.4857   59.3(10)    1.000   58.88   59.34
  29.4959   59.0(10)    1.000   58.88   59.35
  29.5062   58.9(10)    1.000   58.88   59.35
  29.5164   59.2(10)    1.000   58.88   59.36
  29.5266   59.3(10)    1.000   58.88   59.36
  29.5369   58.9(10)    1.000   58.88   59.36
  29.5471   59.4(10)    1.000   58.87   59.37
  29.5573   59.3(10)    1.000   58.87   59.37
  29.5676   59.3(10)    1.000   58.87   59.38
  29.5778   59.4(10)    1.000   58.87   59.38
  29.5880   59.3(10)    1.000   58.87   59.39
  29.5983   58.9(10)    1.000   58.87   59.39
  29.6085   59.6(10)    1.000   58.87   59.40
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  29.8235   59.3(10)    1.000   58.83   59.56
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  30.0691   60.1(10)    1.000   58.79   59.93
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  30.1612   60.3(10)    1.000   58.78   60.17
  30.1715   60.2(10)    1.000   58.78   60.20
  30.1817   60.4(10)    1.000   58.78   60.23
  30.1919   60.3(10)    1.000   58.77   60.27
  30.2022   60.4(10)    1.000   58.77   60.30
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  30.2226   60.5(10)    1.000   58.77   60.38
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  30.3148   61.1(10)    1.000   58.76   60.79
  30.3250   61.1(10)    1.000   58.75   60.85
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  30.3455   61.2(10)    1.000   58.75   60.97
  30.3557   61.6(10)    1.000   58.75   61.04
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  30.6014   64.3(10)    1.000   58.71   63.76
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  30.6525   65.3(10)    1.000   58.70   64.72
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  30.7139   66.8(10)    1.000   58.69   65.99
  30.7242   67.2(10)    1.000   58.69   66.21
  30.7344   67.1(10)    1.000   58.69   66.42
  30.7446   67.6(10)    1.000   58.69   66.63
  30.7549   67.9(10)    1.000   58.69   66.84
  30.7651   68.0(10)    1.000   58.69   67.04
  30.7754   68.2(10)    1.000   58.69   67.23
  30.7856   68.7(10)    1.000   58.68   67.40
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  30.8265   69.5(10)    1.000   58.68   67.97
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  30.8572   70.0(10)    1.000   58.67   68.20
  30.8675   70.5(10)    1.000   58.67   68.23
  30.8777   70.2(10)    1.000   58.67   68.24
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  30.8982   70.4(10)    1.000   58.67   68.19
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  31.1541   64.1(10)    1.000   58.63   63.74
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  31.1745   64.3(10)    1.000   58.62   63.40
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  31.1950   63.1(10)    1.000   58.62   63.08
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  31.2871   62.1(10)    1.000   58.61   61.90
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  31.3076   62.0(10)    1.000   58.60   61.69
  31.3178   61.5(10)    1.000   58.60   61.60
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  31.3383   61.4(10)    1.000   58.60   61.41
  31.3485   61.2(10)    1.000   58.60   61.33
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  31.3690   61.3(10)    1.000   58.60   61.17
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  31.3895   61.3(10)    1.000   58.59   61.02
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  31.5737   60.3(10)    1.000   58.56   60.10
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  36.0057   73.2(10)    1.000   57.92   73.14
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  48.8205   56.1(10)    1.000   56.22   56.51
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  49.2402   56.3(10)    1.000   56.17   56.37
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  57.4388   57.3(10)    1.000   55.37   57.26
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  57.7049   58.2(10)    1.000   55.35   58.07
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  57.7254   58.1(10)    1.000   55.35   58.15
  57.7356   58.4(10)    1.000   55.35   58.20
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  57.7561   58.1(10)    1.000   55.35   58.29
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  58.0222   59.4(10)    1.000   55.33   59.85
  58.0324   59.3(10)    1.000   55.33   59.93
  58.0427   59.4(10)    1.000   55.33   60.00
  58.0529   59.6(10)    1.000   55.33   60.08
  58.0632   59.5(10)    1.000   55.33   60.16
  58.0734   59.9(10)    1.000   55.32   60.24
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  58.1143   60.1(10)    1.000   55.32   60.58
  58.1246   60.1(10)    1.000   55.32   60.66
  58.1348   60.1(10)    1.000   55.32   60.75
  58.1450   60.0(10)    1.000   55.32   60.84
  58.1553   60.4(10)    1.000   55.32   60.92
  58.1655   60.4(10)    1.000   55.32   61.01
  58.1757   60.6(10)    1.000   55.32   61.10
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  58.1962   60.5(10)    1.000   55.32   61.28
  58.2064   60.5(10)    1.000   55.32   61.37
  58.2167   60.6(10)    1.000   55.32   61.46
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  58.2679   61.4(10)    1.000   55.31   61.91
  58.2781   61.1(10)    1.000   55.31   61.99
  58.2883   61.1(10)    1.000   55.31   62.08
  58.2986   61.1(10)    1.000   55.31   62.17
  58.3088   61.6(10)    1.000   55.31   62.25
  58.3190   61.7(10)    1.000   55.31   62.33
  58.3293   61.2(10)    1.000   55.31   62.41
  58.3395   61.8(10)    1.000   55.31   62.49
  58.3497   61.6(10)    1.000   55.31   62.57
  58.3600   61.7(10)    1.000   55.31   62.65
  58.3702   61.6(10)    1.000   55.31   62.72
  58.3805   62.1(10)    1.000   55.30   62.79
  58.3907   61.9(10)    1.000   55.30   62.85
  58.4009   61.9(10)    1.000   55.30   62.92
  58.4112   62.3(10)    1.000   55.30   62.98
  58.4214   62.2(10)    1.000   55.30   63.04
  58.4316   62.1(10)    1.000   55.30   63.09
  58.4419   62.3(10)    1.000   55.30   63.14
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  58.7285   62.3(10)    1.000   55.28   62.80
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  58.8308   61.1(10)    1.000   55.28   62.02
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  58.8513   61.3(10)    1.000   55.28   61.85
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  58.9229   60.1(10)    1.000   55.27   61.22
  58.9332   60.3(10)    1.000   55.27   61.13
  58.9434   60.1(10)    1.000   55.27   61.04
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  58.9639   60.4(10)    1.000   55.27   60.86
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  61.6353   56.1(10)    1.000   55.15   56.05
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  64.8390   62.1(10)    1.000   55.12   62.27
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  68.0427   55.9(10)    1.000   55.23   55.83
  68.0530   55.6(10)    1.000   55.23   55.83
  68.0632   55.7(10)    1.000   55.23   55.82
  68.0735   55.5(10)    1.000   55.23   55.82
  68.0837   55.9(10)    1.000   55.23   55.82
  68.0939   55.7(10)    1.000   55.23   55.81
  68.1042   55.8(10)    1.000   55.23   55.81
  68.1144   55.9(10)    1.000   55.23   55.81
  68.1246   55.4(10)    1.000   55.24   55.80
  68.1349   55.5(10)    1.000   55.24   55.80
  68.1451   55.8(10)    1.000   55.24   55.80
  68.1553   55.4(10)    1.000   55.24   55.79
  68.1656   55.9(10)    1.000   55.24   55.79
  68.1758   55.5(10)    1.000   55.24   55.79
  68.1860   55.7(10)    1.000   55.24   55.78
  68.1963   55.2(10)    1.000   55.24   55.78
  68.2065   55.9(10)    1.000   55.24   55.78
  68.2168   55.8(10)    1.000   55.24   55.77
  68.2270   55.7(10)    1.000   55.24   55.77
  68.2372   55.9(10)    1.000   55.24   55.77
  68.2475   55.7(10)    1.000   55.24   55.77
  68.2577   55.7(10)    1.000   55.24   55.76
  68.2679   55.7(10)    1.000   55.24   55.76
  68.2782   55.8(10)    1.000   55.25   55.76
  68.2884   55.6(10)    1.000   55.25   55.75
  68.2986   55.8(10)    1.000   55.25   55.75
  68.3089   55.7(10)    1.000   55.25   55.75
  68.3191   55.5(10)    1.000   55.25   55.75
  68.3293   55.7(10)    1.000   55.25   55.74
  68.3396   55.6(10)    1.000   55.25   55.74
  68.3498   55.7(10)    1.000   55.25   55.74
  68.3600   55.9(10)    1.000   55.25   55.73
  68.3703   55.6(10)    1.000   55.25   55.73
  68.3805   55.7(10)    1.000   55.25   55.73
  68.3908   55.7(10)    1.000   55.25   55.73
  68.4010   55.6(10)    1.000   55.25   55.72
  68.4112   55.6(10)    1.000   55.25   55.72
  68.4215   55.8(10)    1.000   55.25   55.72
  68.4317   55.3(10)    1.000   55.26   55.72
  68.4419   55.7(10)    1.000   55.26   55.72
  68.4522   55.7(10)    1.000   55.26   55.71
  68.4624   55.8(10)    1.000   55.26   55.71
  68.4726   55.4(10)    1.000   55.26   55.71
  68.4829   55.5(10)    1.000   55.26   55.71
  68.4931   55.7(10)    1.000   55.26   55.70
  68.5033   55.7(10)   .        .       .
_pd_meas_number_of_points              4007
_pd_proc_number_of_points              4007

_reflns_number_total                   20
_reflns_limit_h_min                    1
_reflns_limit_h_max                    7
_reflns_limit_k_min                    0
_reflns_limit_k_max                    5
_reflns_limit_l_min                    0
_reflns_limit_l_max                    4
_reflns_d_resolution_high              1.385
_reflns_d_resolution_low               2.896
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
