data_APS-16_publ

_pd_block_id
  2010-01-22T09:44|APS-16|Matthias_Gottschalk|STOE_Stadi_P

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2010-01-22T09:44
_audit_author_name                     "Matthias Gottschalk"
_audit_update_record
; 2010-01-22T09:44  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
_refine_ls_shift/su_max                0.05
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           39
_refine_ls_goodness_of_fit_all         1.02
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full
#==============================================================================
# 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 /Users/matthias/Samples/Strukturen/cif/Apatit(F,Cl).cif"
_cell_length_a                         9.54571(5)
_cell_length_b                         9.54571
_cell_length_c                         6.82072(5)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           538.241(6)
_symmetry_cell_setting                 hexagonal
_symmetry_space_group_name_H-M         "P 63/m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 x-y,+x,+z+1/2 
       3 -y,x-y,+z 
       4 -x,-y,+z+1/2 
       5 y-x,-x,+z 
       6 +y,y-x,+z+1/2 
      -1 -x,-y,-z 
      -2 y-x,-x,-z+1/2 
      -3 +y,y-x,-z 
      -4 +x,+y,-z+1/2 
      -5 x-y,+x,-z 
      -6 -y,x-y,-z+1/2 

# 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
Ca
Ca1     0.6667       0.3333       0.00210(33)  1.0        Uiso   0.00835(33)   4
Ca
Ca2    -0.00303(17)  0.25363(13)  0.25         1.0        Uiso   0.01063(26)   6
P 
P1      0.37177(19)  0.40356(19)  0.25         1.0        Uiso   0.0083(4)     6
O 
O1      0.4886(4)    0.3361(4)    0.25         1.0        Uiso   0.0044(11)    6
O 
O2      0.4648(4)    0.5894(4)    0.25         1.0        Uiso   0.0096(12)    6
O 
O3      0.26305(28)  0.34864(27)  0.0681(4)    1.0        Uiso   0.0070(8)    12
F 
F1      0.0          0.0          0.25         0.355(5)   Uiso   0.031(5)      2
Cl
Cl1     0.0          0.0          0.4217(8)    0.3227(27) Uiso   0.0295(19)    4
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ca5 Cl0.65 F0.35 O12 P3"
_chemical_formula_weight               514.93
_cell_formula_units_Z                  2

# 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
  Ca1       Ca1               3.439(4)  .     -2_664  N
  Ca1       Ca1               3.382(4)  .     -2_665  N
  Ca1       Ca2             3.9717(18)  .      1_655  N
  Ca1       Ca2             4.0185(13)  .      2_654  N
  Ca1       Ca2             3.9725(18)  .      3_665  N
  Ca1       Ca2             4.0190(13)  .      4_664  N
  Ca1       Ca2             3.9722(18)  .      5_555  N
  Ca1       Ca2             4.0193(13)  .      6_554  N
  Ca1       P1              3.6226(21)  .      1_555  N
  Ca1       P1              3.2122(21)  .      2_654  N
  Ca1       P1              3.6217(21)  .      3_655  N
  Ca1       P1              3.2130(21)  .      4_664  N
  Ca1       P1              3.6220(21)  .      5_665  N
  Ca1       P1              3.2125(21)  .      6_554  N
  Ca1       O1              2.4071(33)  .      1_555  N
  Ca1       O1              2.4064(33)  .      3_655  N
  Ca1       O1              2.4067(33)  .      5_665  N
  Ca1       O2                2.450(4)  .      2_654  N
  Ca1       O2                2.450(4)  .      4_664  N
  Ca1       O2                2.450(4)  .      6_554  N
  Ca1       O3              2.8037(26)  .     -1_665  N
  Ca1       O3              2.8034(26)  .     -3_555  N
  Ca1       O3              2.8028(26)  .     -5_655  N
  Ca2       Ca1             3.9717(18)  .      1_455  N
  Ca2       Ca1             4.0193(13)  .      2_555  N
  Ca2       Ca1             4.0190(13)  .     -1_665  N
  Ca2       Ca1             3.9725(18)  .     -2_565  N
  Ca2       Ca2              4.1908(8)  .      2_554  N
  Ca2       Ca2              4.1908(8)  .      2_555  N
  Ca2       Ca2             4.2187(25)  .      3_555  N
  Ca2       Ca2             4.2187(25)  .      5_555  N
  Ca2       Ca2              4.1908(8)  .      6_554  N
  Ca2       Ca2              4.1908(8)  .      6_555  N
  Ca2       P1              3.1190(22)  .      1_555  N
  Ca2       P1               3.6452(7)  .      2_554  N
  Ca2       P1               3.6452(7)  .      2_555  N
  Ca2       P1              3.4095(21)  .      3_555  N
  Ca2       P1              3.4217(19)  .      5_565  N
  Ca2       O1              2.8232(34)  .      3_555  N
  Ca2       O2                2.331(4)  .      5_565  N
  Ca2       O3              2.5514(28)  .      1_555  N
  Ca2       O3              2.3252(25)  .      2_555  N
  Ca2       O3              2.5514(28)  .     -4_555  N
  Ca2       O3              2.3252(25)  .     -5_555  N
  Ca2       F1              2.4357(14)  .      1_555  N
  Ca2       Cl1             2.7027(26)  .      1_555  N
  Ca2       Cl1               3.308(4)  .      2_554  N
  Ca2       Cl1               3.308(4)  .     -1_556  N
  Ca2       Cl1             2.7027(26)  .     -2_555  N
  P1        Ca1             3.6226(21)  .      1_555  N
  P1        Ca1             3.2125(21)  .      2_555  N
  P1        Ca1             3.2130(21)  .     -1_665  N
  P1        Ca1             3.6217(21)  .     -2_665  N
  P1        Ca2             3.1190(22)  .      1_555  N
  P1        Ca2             3.4217(19)  .      3_665  N
  P1        Ca2             3.4095(21)  .      5_555  N
  P1        Ca2              3.6452(7)  .      6_554  N
  P1        Ca2              3.6452(7)  .      6_555  N
  P1        O1                1.542(5)  .      1_555  N
  P1        O2                1.536(4)  .      1_555  N
  P1        O3              1.5322(25)  .      1_555  N
  P1        O3              1.5322(25)  .     -4_555  N
  O1        Ca1             2.4071(33)  .      1_555  N
  O1        Ca1             2.4064(33)  .     -2_665  N
  O1        Ca2             2.8232(34)  .      5_555  N
  O1        P1                1.542(5)  .      1_555  N
  O2        Ca1               2.450(4)  .      2_555  N
  O2        Ca1               2.450(4)  .     -1_665  N
  O2        Ca2               2.331(4)  .      3_665  N
  O2        P1                1.536(4)  .      1_555  N
  O3        Ca1             2.8037(26)  .     -1_665  N
  O3        Ca2             2.5514(28)  .      1_555  N
  O3        Ca2             2.3252(25)  .      6_554  N
  O3        P1              1.5322(25)  .      1_555  N
  F1        Ca2             2.4357(14)  .      1_555  N
  F1        Ca2             2.4357(14)  .      3_555  N
  F1        Ca2             2.4357(14)  .      5_555  N
  F1        Cl1               1.171(5)  .      1_555  N
  F1        Cl1               2.239(5)  .      2_554  N
  F1        Cl1               2.239(5)  .     -1_556  N
  F1        Cl1               1.171(5)  .     -2_555  N
  Cl1       Ca2             2.7027(26)  .      1_555  N
  Cl1       Ca2               3.308(4)  .      2_555  N
  Cl1       Ca2             2.7027(26)  .      3_555  N
  Cl1       Ca2               3.308(4)  .      4_555  N
  Cl1       Ca2             2.7027(26)  .      5_555  N
  Cl1       Ca2               3.308(4)  .      6_555  N
  Cl1       F1                1.171(5)  .      1_555  N
  Cl1       F1                2.239(5)  .      2_555  N
  Cl1       Cl1              1.067(10)  .     -1_556  N
  Cl1       Cl1              2.343(10)  .     -2_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
  Ca1       Ca1       Ca1               179.9604     -2_664  .     -2_665  N
  Ca1       Ca1       P1                57.65(4)     -2_664  .      2_654  N
  Ca1       Ca1       P1                57.63(4)     -2_664  .      4_664  N
  Ca1       Ca1       P1                57.63(4)     -2_664  .      6_554  N
  Ca1       Ca1       O1               134.61(8)     -2_665  .      1_555  N
  Ca1       Ca1       O1               134.65(8)     -2_665  .      3_655  N
  Ca1       Ca1       O1               134.64(8)     -2_665  .      5_665  N
  Ca1       Ca1       O2                45.43(9)     -2_665  .      2_654  N
  Ca1       Ca1       O2                45.41(9)     -2_665  .      4_664  N
  Ca1       Ca1       O2                45.42(9)     -2_665  .      6_554  N
  Ca1       Ca1       O3                80.17(7)     -2_665  .     -1_665  N
  Ca1       Ca1       O3                80.16(7)     -2_665  .     -3_555  N
  Ca1       Ca1       O3                80.18(7)     -2_665  .     -5_655  N
  Ca1       Ca1       P1               122.38(4)     -2_665  .      2_654  N
  Ca1       Ca1       P1               122.35(4)     -2_665  .      4_664  N
  Ca1       Ca1       P1               122.36(4)     -2_665  .      6_554  N
  Ca1       Ca1       O1                45.36(8)     -2_666  .      1_555  N
  Ca1       Ca1       O1                45.37(8)     -2_666  .      3_655  N
  Ca1       Ca1       O1                45.38(8)     -2_666  .      5_665  N
  Ca1       Ca1       O2               134.60(9)     -2_666  .      2_654  N
  Ca1       Ca1       O2               134.56(9)     -2_666  .      4_664  N
  Ca1       Ca1       O2               134.59(9)     -2_666  .      6_554  N
  Ca1       Ca1       O3                99.82(7)     -2_666  .     -1_665  N
  Ca1       Ca1       O3                99.82(7)     -2_666  .     -3_555  N
  Ca1       Ca1       O3                99.85(7)     -2_666  .     -5_655  N
  P1        Ca1       P1                94.03(5)      2_654  .      4_664  N
  P1        Ca1       P1                94.04(5)      2_654  .      6_554  N
  P1        Ca1       O1               166.42(9)      2_654  .      1_555  N
  P1        Ca1       O1                98.40(6)      2_654  .      3_655  N
  P1        Ca1       O1                90.59(9)      2_654  .      5_665  N
  P1        Ca1       O2                27.50(8)      2_654  .      2_654  N
  P1        Ca1       O2               98.89(10)      2_654  .      4_664  N
  P1        Ca1       O2                66.77(9)      2_654  .      6_554  N
  P1        Ca1       O3                93.97(7)      2_654  .     -1_665  N
  P1        Ca1       O3               122.39(8)      2_654  .     -3_555  N
  P1        Ca1       O3                28.49(5)      2_654  .     -5_655  N
  P1        Ca1       P1                94.02(5)      4_664  .      6_554  N
  P1        Ca1       O1                90.57(9)      4_664  .      1_555  N
  P1        Ca1       O1               166.40(9)      4_664  .      3_655  N
  P1        Ca1       O1                98.37(6)      4_664  .      5_665  N
  P1        Ca1       O2                66.75(9)      4_664  .      2_654  N
  P1        Ca1       O2                27.49(8)      4_664  .      4_664  N
  P1        Ca1       O2               98.88(10)      4_664  .      6_554  N
  P1        Ca1       O3                28.48(5)      4_664  .     -1_665  N
  P1        Ca1       O3                93.96(7)      4_664  .     -3_555  N
  P1        Ca1       O3               122.38(8)      4_664  .     -5_655  N
  P1        Ca1       O1                98.38(6)      6_554  .      1_555  N
  P1        Ca1       O1                90.59(9)      6_554  .      3_655  N
  P1        Ca1       O1               166.43(9)      6_554  .      5_665  N
  P1        Ca1       O2               98.89(10)      6_554  .      2_654  N
  P1        Ca1       O2                66.76(9)      6_554  .      4_664  N
  P1        Ca1       O2                27.50(8)      6_554  .      6_554  N
  P1        Ca1       O3               122.37(8)      6_554  .     -1_665  N
  P1        Ca1       O3                28.48(5)      6_554  .     -3_555  N
  P1        Ca1       O3                93.98(7)      6_554  .     -5_655  N
  O1        Ca1       O1               76.09(12)      1_555  .      3_655  N
  O1        Ca1       O1               76.09(12)      1_555  .      5_665  N
  O1        Ca1       O2              152.29(11)      1_555  .      2_654  N
  O1        Ca1       O2               91.07(11)      1_555  .      4_664  N
  O1        Ca1       O2              125.09(10)      1_555  .      6_554  N
  O1        Ca1       O3               84.02(10)      1_555  .     -1_665  N
  O1        Ca1       O3                69.90(8)      1_555  .     -3_555  N
  O1        Ca1       O3              143.85(12)      1_555  .     -5_655  N
  O1        Ca1       O1               76.10(12)      3_655  .      5_665  N
  O1        Ca1       O2              125.11(10)      3_655  .      2_654  N
  O1        Ca1       O2              152.30(11)      3_655  .      4_664  N
  O1        Ca1       O2               91.10(11)      3_655  .      6_554  N
  O1        Ca1       O3              143.83(12)      3_655  .     -1_665  N
  O1        Ca1       O3               84.04(10)      3_655  .     -3_555  N
  O1        Ca1       O3                69.92(8)      3_655  .     -5_655  N
  O1        Ca1       O2               91.09(11)      5_665  .      2_654  N
  O1        Ca1       O2              125.07(10)      5_665  .      4_664  N
  O1        Ca1       O2              152.33(11)      5_665  .      6_554  N
  O1        Ca1       O3                69.90(8)      5_665  .     -1_665  N
  O1        Ca1       O3              143.83(12)      5_665  .     -3_555  N
  O1        Ca1       O3               84.05(10)      5_665  .     -5_655  N
  O2        Ca1       O2               76.17(14)      2_654  .      4_664  N
  O2        Ca1       O2               76.18(14)      2_654  .      6_554  N
  O2        Ca1       O3                68.43(9)      2_654  .     -1_665  N
  O2        Ca1       O3              124.94(12)      2_654  .     -3_555  N
  O2        Ca1       O3                55.63(9)      2_654  .     -5_655  N
  O2        Ca1       O2               76.17(14)      4_664  .      6_554  N
  O2        Ca1       O3                55.61(9)      4_664  .     -1_665  N
  O2        Ca1       O3                68.43(9)      4_664  .     -3_555  N
  O2        Ca1       O3              124.94(12)      4_664  .     -5_655  N
  O2        Ca1       O3              124.93(12)      6_554  .     -1_665  N
  O2        Ca1       O3                55.62(9)      6_554  .     -3_555  N
  O2        Ca1       O3                68.45(9)      6_554  .     -5_655  N
  O3        Ca1       O3               117.13(4)     -1_665  .     -3_555  N
  O3        Ca1       O3               117.15(4)     -1_665  .     -5_655  N
  O3        Ca1       O3               117.16(4)     -3_555  .     -5_655  N
  P1        Ca2       O1              173.80(11)      1_555  .      3_555  N
  P1        Ca2       O2               69.67(12)      1_555  .      5_565  N
  P1        Ca2       O3                29.22(6)      1_555  .      1_555  N
  P1        Ca2       O3               108.39(8)      1_555  .      2_555  N
  P1        Ca2       O3                29.22(6)      1_555  .     -4_556  N
  P1        Ca2       O3               108.39(8)      1_555  .     -5_555  N
  P1        Ca2       F1                82.83(6)      1_555  .      1_555  N
  P1        Ca2       Cl1               83.54(5)      1_555  .      1_555  N
  P1        Ca2       Cl1               84.73(4)      1_555  .      2_554  N
  P1        Ca2       Cl1               84.73(4)      1_555  .     -1_556  N
  P1        Ca2       Cl1               83.54(5)      1_555  .     -2_556  N
  O1        Ca2       O2              104.13(16)      3_555  .      5_565  N
  O1        Ca2       O3               150.72(6)      3_555  .      1_555  N
  O1        Ca2       O3                70.59(8)      3_555  .      2_555  N
  O1        Ca2       O3               150.72(6)      3_555  .     -4_556  N
  O1        Ca2       O3                70.59(8)      3_555  .     -5_555  N
  O1        Ca2       F1              103.37(10)      3_555  .      1_555  N
  O1        Ca2       Cl1              102.03(9)      3_555  .      1_555  N
  O1        Ca2       Cl1               99.80(7)      3_555  .      2_554  N
  O1        Ca2       Cl1               99.80(7)      3_555  .     -1_556  N
  O1        Ca2       Cl1              102.03(9)      3_555  .     -2_556  N
  O2        Ca2       O3               74.73(12)      5_565  .      1_555  N
  O2        Ca2       O3                86.98(8)      5_565  .      2_555  N
  O2        Ca2       O3               74.73(12)      5_565  .     -4_556  N
  O2        Ca2       O3                86.98(8)      5_565  .     -5_555  N
  O2        Ca2       F1              152.50(13)      5_565  .      1_555  N
  O2        Ca2       Cl1             143.07(11)      5_565  .      1_555  N
  O2        Ca2       Cl1              130.77(8)      5_565  .      2_554  N
  O2        Ca2       Cl1              130.77(8)      5_565  .     -1_556  N
  O2        Ca2       Cl1             143.07(11)      5_565  .     -2_556  N
  O3        Ca2       O3              137.43(12)      1_555  .      2_555  N
  O3        Ca2       O3               58.20(11)      1_555  .     -4_556  N
  O3        Ca2       O3                80.15(6)      1_555  .     -5_555  N
  O3        Ca2       F1                81.31(8)      1_555  .      1_555  N
  O3        Ca2       Cl1              94.28(10)      1_555  .      1_555  N
  O3        Ca2       Cl1               63.87(6)      1_555  .      2_554  N
  O3        Ca2       Cl1              102.58(9)      1_555  .     -1_556  N
  O3        Ca2       Cl1               69.70(8)      1_555  .     -2_556  N
  O3        Ca2       O3                80.15(6)      2_555  .     -4_556  N
  O3        Ca2       O3              137.82(15)      2_555  .     -5_555  N
  O3        Ca2       F1               102.19(6)      2_555  .      1_555  N
  O3        Ca2       Cl1              77.64(11)      2_555  .      1_555  N
  O3        Ca2       Cl1              141.89(9)      2_555  .      2_554  N
  O3        Ca2       Cl1               61.58(8)      2_555  .     -1_556  N
  O3        Ca2       Cl1             126.49(11)      2_555  .     -2_556  N
  O3        Ca2       O3              137.43(12)     -4_556  .     -5_555  N
  O3        Ca2       F1                81.31(8)     -4_556  .      1_555  N
  O3        Ca2       Cl1               69.70(8)     -4_556  .      1_555  N
  O3        Ca2       Cl1              102.58(9)     -4_556  .      2_554  N
  O3        Ca2       Cl1               63.87(6)     -4_556  .     -1_556  N
  O3        Ca2       Cl1              94.28(10)     -4_556  .     -2_556  N
  O3        Ca2       F1               102.19(6)     -5_555  .      1_555  N
  O3        Ca2       Cl1             126.49(11)     -5_555  .      1_555  N
  O3        Ca2       Cl1               61.58(8)     -5_555  .      2_554  N
  O3        Ca2       Cl1              141.89(9)     -5_555  .     -1_556  N
  O3        Ca2       Cl1              77.64(11)     -5_555  .     -2_556  N
  F1        Ca2       Cl1              25.69(10)      1_555  .      1_555  N
  F1        Ca2       Cl1               42.59(7)      1_555  .      2_554  N
  F1        Ca2       Cl1               42.59(7)      1_555  .     -1_556  N
  F1        Ca2       Cl1              25.69(10)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1               68.28(5)      1_555  .      2_554  N
  Cl1       Ca2       Cl1              16.90(16)      1_555  .     -1_556  N
  Cl1       Ca2       Cl1              51.37(20)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1              85.18(14)      2_554  .     -1_556  N
  Cl1       Ca2       Cl1              16.90(16)      2_554  .     -2_556  N
  Cl1       Ca2       Cl1               68.28(5)     -1_556  .     -2_556  N
  Ca1       P1        Ca1               64.72(8)      2_555  .     -1_665  N
  Ca1       P1        Ca2               78.80(5)      2_555  .      1_555  N
  Ca1       P1        O1               135.70(9)      2_555  .      1_555  N
  Ca1       P1        O2               47.41(13)      2_555  .      1_555  N
  Ca1       P1        O3              112.24(16)      2_555  .      1_555  N
  Ca1       P1        O3               60.76(12)      2_555  .     -4_556  N
  Ca1       P1        Ca2               78.78(5)     -1_665  .      1_555  N
  Ca1       P1        O1               135.72(9)     -1_665  .      1_555  N
  Ca1       P1        O2               47.41(13)     -1_665  .      1_555  N
  Ca1       P1        O3               60.75(12)     -1_665  .      1_555  N
  Ca1       P1        O3              112.23(16)     -1_665  .     -4_556  N
  Ca2       P1        O1              135.37(13)      1_555  .      1_555  N
  Ca2       P1        O2              113.45(20)      1_555  .      1_555  N
  Ca2       P1        O3               54.38(11)      1_555  .      1_555  N
  Ca2       P1        O3               54.38(11)      1_555  .     -4_556  N
  O1        P1        O2              111.17(22)      1_555  .      1_555  N
  O1        P1        O3              111.39(15)      1_555  .      1_555  N
  O1        P1        O3              111.39(15)      1_555  .     -4_556  N
  O2        P1        O3              107.26(16)      1_555  .      1_555  N
  O2        P1        O3              107.26(16)      1_555  .     -4_556  N
  O3        P1        O3              108.16(20)      1_555  .     -4_556  N
  Ca1       O1        Ca1              89.26(16)      1_555  .     -2_665  N
  Ca1       O1        Ca2              98.52(12)      1_555  .      5_555  N
  Ca1       O1        P1              131.83(11)      1_555  .      1_555  N
  Ca1       O1        Ca2              98.52(12)     -2_665  .      5_555  N
  Ca1       O1        P1              131.82(11)     -2_665  .      1_555  N
  Ca2       O1        P1               98.43(15)      5_555  .      1_555  N
  Ca1       O2        Ca1              89.16(18)      2_555  .     -1_665  N
  Ca1       O2        Ca2             114.38(10)      2_555  .      3_665  N
  Ca1       O2        P1              105.10(14)      2_555  .      1_555  N
  Ca1       O2        Ca2             114.39(10)     -1_665  .      3_665  N
  Ca1       O2        P1              105.09(14)     -1_665  .      1_555  N
  Ca2       O2        P1              123.13(28)      3_665  .      1_555  N
  Ca1       O3        Ca2              97.16(11)     -1_665  .      1_555  N
  Ca1       O3        Ca2             101.12(10)     -1_665  .      6_554  N
  Ca1       O3        P1               90.77(13)     -1_665  .      1_555  N
  Ca2       O3        Ca2             118.42(10)      1_555  .      6_554  N
  Ca2       O3        P1               96.39(13)      1_555  .      1_555  N
  Ca2       O3        P1              140.94(19)      6_554  .      1_555  N
  Ca2       F1        Ca2                  120.0      1_555  .      3_555  N
  Ca2       F1        Ca2                  120.0      1_555  .      5_555  N
  Ca2       F1        Cl1                   90.0      1_555  .      1_555  N
  Ca2       F1        Cl1                   90.0      1_555  .      2_554  N
  Ca2       F1        Cl1                   90.0      1_555  .     -1_556  N
  Ca2       F1        Cl1                   90.0      1_555  .     -2_556  N
  Ca2       F1        Ca2                  120.0      3_555  .      5_555  N
  Ca2       F1        Cl1                   90.0      3_555  .      1_555  N
  Ca2       F1        Cl1                   90.0      3_555  .      2_554  N
  Ca2       F1        Cl1                   90.0      3_555  .     -1_556  N
  Ca2       F1        Cl1                   90.0      3_555  .     -2_556  N
  Ca2       F1        Cl1                   90.0      5_555  .      1_555  N
  Ca2       F1        Cl1                   90.0      5_555  .      2_554  N
  Ca2       F1        Cl1                   90.0      5_555  .     -1_556  N
  Ca2       F1        Cl1                   90.0      5_555  .     -2_556  N
  Cl1       F1        Cl1                  180.0      1_555  .      2_554  N
  Cl1       F1        Cl1                    0.0      1_555  .     -1_556  N
  Cl1       F1        Cl1                  180.0      1_555  .     -2_556  N
  Cl1       F1        Cl1                  180.0      2_554  .     -1_556  N
  Cl1       F1        Cl1                    0.0      2_554  .     -2_556  N
  Cl1       F1        Cl1                  180.0     -1_556  .     -2_556  N
  Ca2       Cl1       Ca2               87.80(4)      1_555  .      2_555  N
  Ca2       Cl1       Ca2             102.60(12)      1_555  .      3_555  N
  Ca2       Cl1       Ca2             163.10(16)      1_555  .      4_555  N
  Ca2       Cl1       Ca2             102.60(12)      1_555  .      5_555  N
  Ca2       Cl1       Ca2               87.80(4)      1_555  .      6_555  N
  Ca2       Cl1       F1               64.31(10)      1_555  .      1_555  N
  Ca2       Cl1       F1              115.69(10)      1_555  .      2_555  N
  Ca2       Cl1       Cl1             115.69(10)      1_555  .     -1_556  N
  Ca2       Cl1       Cl1              64.31(10)      1_555  .     -2_556  N
  Ca2       Cl1       Ca2               87.80(4)      2_555  .      3_555  N
  Ca2       Cl1       Ca2              79.22(10)      2_555  .      4_555  N
  Ca2       Cl1       Ca2             163.10(16)      2_555  .      5_555  N
  Ca2       Cl1       Ca2              79.22(10)      2_555  .      6_555  N
  Ca2       Cl1       F1               132.59(7)      2_555  .      1_555  N
  Ca2       Cl1       F1                47.41(7)      2_555  .      2_555  N
  Ca2       Cl1       Cl1               47.41(7)      2_555  .     -1_556  N
  Ca2       Cl1       Cl1              132.59(7)      2_555  .     -2_556  N
  Ca2       Cl1       Ca2               87.80(4)      3_555  .      4_555  N
  Ca2       Cl1       Ca2             102.60(12)      3_555  .      5_555  N
  Ca2       Cl1       Ca2             163.10(16)      3_555  .      6_555  N
  Ca2       Cl1       F1               64.31(10)      3_555  .      1_555  N
  Ca2       Cl1       F1              115.69(10)      3_555  .      2_555  N
  Ca2       Cl1       Cl1             115.69(10)      3_555  .     -1_556  N
  Ca2       Cl1       Cl1              64.31(10)      3_555  .     -2_556  N
  Ca2       Cl1       Ca2               87.80(4)      4_555  .      5_555  N
  Ca2       Cl1       Ca2              79.22(10)      4_555  .      6_555  N
  Ca2       Cl1       F1               132.59(7)      4_555  .      1_555  N
  Ca2       Cl1       F1                47.41(7)      4_555  .      2_555  N
  Ca2       Cl1       Cl1               47.41(7)      4_555  .     -1_556  N
  Ca2       Cl1       Cl1              132.59(7)      4_555  .     -2_556  N
  Ca2       Cl1       Ca2               87.80(4)      5_555  .      6_555  N
  Ca2       Cl1       F1               64.31(10)      5_555  .      1_555  N
  Ca2       Cl1       F1              115.69(10)      5_555  .      2_555  N
  Ca2       Cl1       Cl1             115.69(10)      5_555  .     -1_556  N
  Ca2       Cl1       Cl1              64.31(10)      5_555  .     -2_556  N
  Ca2       Cl1       F1               132.59(7)      6_555  .      1_555  N
  Ca2       Cl1       F1                47.41(7)      6_555  .      2_555  N
  Ca2       Cl1       Cl1               47.41(7)      6_555  .     -1_556  N
  Ca2       Cl1       Cl1              132.59(7)      6_555  .     -2_556  N
  F1        Cl1       F1                   180.0      1_555  .      2_555  N
  F1        Cl1       Cl1                  180.0      1_555  .     -1_556  N
  F1        Cl1       Cl1                    0.0      1_555  .     -2_556  N
  F1        Cl1       Cl1                    0.0      2_555  .     -1_556  N
  F1        Cl1       Cl1                  180.0      2_555  .     -2_556  N
  Cl1       Cl1       Cl1                  180.0     -1_556  .     -2_556  N

# Powder diffraction data for histogram  1
#==============================================================================
# 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'


loop_ _atom_type_symbol
      _atom_type_number_in_cell
      _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
  Ca        10.0    0.000    0.000
 8.62660 10.4421 7.38730 0.65990 1.58990 85.7484 1.02110 178.437 1.37510 
  International_Tables_Vol_C
  P          6.0    0.000    0.000
 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080 68.1645 1.11490 
  International_Tables_Vol_C
  O         24.0    0.000    0.000
 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 
  International_Tables_Vol_C
  F          0.709    0.000    0.000
 3.53920 10.2825 2.64120 4.29440 1.51700 0.26150 1.02430 26.1476 0.27760 
  International_Tables_Vol_C
  C          0.0    0.000    0.000
 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500 51.6512 0.21560 
  International_Tables_Vol_C
  Cl         1.291    0.000    0.000
 11.4604 0.01040 7.19640 1.16620 6.25560 18.5194 1.64550 47.7784 -9.5574 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       ?
_diffrn_radiation_wavelength           1.540562
_diffrn_radiation_type                 ?
_pd_proc_ls_prof_R_factor              0.0550
_pd_proc_ls_prof_wR_factor             0.0728
_pd_proc_ls_prof_wR_expected           0.0712
_refine_ls_R_Fsqd_factor               0.07954

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  4 terms.
 Shifted Chebyshev function of 1st kind
      1:    154.373     2:   -132.451     3:    71.4932     4:   -24.0623    
;

_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_absorpt_correction_T_min        1.00000
_exptl_absorpt_correction_T_max        1.00000
# Extinction correction
_gsas_exptl_extinct_corr_T_min         1.00000
_gsas_exptl_extinct_corr_T_max         1.00000

_pd_proc_ls_profile_function
;
 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)   =    0.000 #2(GV)   =  -19.328 #3(GW)   =   21.845
 #4(LX)   =    3.608 #5(LY)   =    9.849 #6(trns) =    0.000
 #7(asym) =   0.0000 #8(shft) =   0.0000 #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
;
_pd_proc_ls_peak_cutoff 0.00100
_pd_proc_info_datetime                 2010-01-22T09:44:31
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              5.0
_pd_meas_2theta_range_max              124.99
_pd_meas_2theta_range_inc              0.01
_pd_proc_2theta_range_min              5.00814
_pd_proc_2theta_range_max              124.99814
_pd_proc_2theta_range_inc              0.01

loop_
      _pd_meas_counts_total
      _pd_proc_ls_weight
      _pd_proc_intensity_bkg_calc
      _pd_calc_intensity_total
  703.0     0.0         428.38901   .
  684.0     0.0         428.26895   .
  764.0     0.0         428.14899   .
  733.0     0.0         428.02896   .
  729.0     0.0         427.90900   .
  673.0     0.0         427.78912   .
  692.0     0.0         427.66922   .
  697.0     0.0         427.54932   .
  673.0     0.0         427.42950   .
  748.0     0.0         427.30969   .
  689.0     0.0         427.18988   .
  694.0     0.0         427.07010   .
  757.0     0.0         426.95041   .
  756.0     0.0         426.83066   .
  723.0     0.0         426.71100   .
  676.0     0.0         426.59137   .
  752.0     0.0         426.47171   .
  760.0     0.0         426.35208   .
  731.0     0.0         426.23254   .
  695.0     0.0         426.11301   .
  773.0     0.0         425.99347   .
  737.0     0.0         425.87399   .
  717.0     0.0         425.75452   .
  698.0     0.0         425.63504   .
  753.0     0.0         425.51566   .
  699.0     0.0         425.39627   .
  750.0     0.0         425.27689   .
  724.0     0.0         425.15759   .
  712.0     0.0         425.03827   .
  699.0     0.0         424.91898   .
  747.0     0.0         424.79971   .
  747.0     0.0         424.68051   .
  673.0     0.0         424.56131   .
  712.0     0.0         424.44211   .
  711.0     0.0         424.32300   .
  709.0     0.0         424.20386   .
  709.0     0.0         424.08475   .
  712.0     0.0         423.96573   .
  728.0     0.0         423.84665   .
  722.0     0.0         423.72763   .
  715.0     0.0         423.60867   .
  691.0     0.0         423.48972   .
  759.0     0.0         423.37076   .
  778.0     0.0         423.25189   .
  751.0     0.0         423.13300   .
  784.0     0.0         423.01416   .
  704.0     0.0         422.89529   .
  752.0     0.0         422.77655   .
  717.0     0.0         422.65775   .
  743.0     0.0         422.53897   .
  688.0     0.0         422.42029   .
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  91.0      0.01099     72.70400    86.93838
  83.0      0.01205     72.69604    86.04253
  97.0      0.01031     72.68806    85.20442
  77.0      0.01299     72.68007    84.42515
  77.0      0.01299     72.67208    83.70425
  104.0     0.00962     72.66409    83.04032
  78.0      0.01282     72.65607    82.43108
  90.0      0.01111     72.64806    81.87387
  84.0      0.01190     72.64004    81.36578
  81.0      0.01235     72.63200    80.90372
  82.0      0.01220     72.62397    80.48468
  65.0      0.01538     72.61593    80.10550
  57.0      0.01754     72.60787    79.76340
  71.0      0.01408     72.59982    79.45547
  92.0      0.01087     72.59174    79.17925
  75.0      0.01333     72.58367    78.93229
  82.0      0.01220     72.57558    78.71231
  85.0      0.01176     72.56749    78.51733
  72.0      0.01389     72.55939    78.34550
  89.0      0.01124     72.55129    78.19527
  85.0      0.01176     72.54317    78.06514
  74.0      0.01351     72.53505    77.95389
  85.0      0.01176     72.52692    77.86047
  78.0      0.01282     72.51879    77.78398
  75.0      0.01333     72.51064    77.72362
  68.0      0.01471     72.50248    77.67875
  68.0      0.01471     72.49433    77.64890
  70.0      0.01429     72.48617    77.63365
  76.0      0.01316     72.47799    77.63261
  93.0      0.01075     72.46981    77.64551
  97.0      0.01031     72.46162    77.67197
  77.0      0.01299     72.45341    77.71175
  71.0      0.01408     72.44520    77.76443
  91.0      0.01099     72.43700    77.82941
  77.0      0.01299     72.42877    77.90600
  91.0      0.01099     72.42054    77.99323
  75.0      0.01333     72.41231    78.08984
  84.0      0.01190     72.40406    78.20551
  86.0      0.01163     72.39581    78.31593
  84.0      0.01190     72.38754    78.43040
  105.0     0.00952     72.37929    78.54681
  78.0      0.01282     72.37101    78.66341
  76.0      0.01316     72.36272    78.77895
  84.0      0.01190     72.35444    78.89291
  81.0      0.01235     72.34613    79.00584
  77.0      0.01299     72.33783    79.11924
  101.0     0.00990     72.32951    79.23575
  87.0      0.01149     72.32119    79.35884
  85.0      0.01176     72.31286    79.49245
  85.0      0.01176     72.30452    79.64092
  77.0      0.01299     72.29617    79.80859
  85.0      0.01176     72.28783    79.99959
  82.0      0.01220     72.27946    80.21770
  81.0      0.01235     72.27109    80.46631
  86.0      0.01163     72.26272    80.74830
  88.0      0.01136     72.25433    81.06592
  100.0     0.01000     72.24593    81.42099
  87.0      0.01149     72.23753    81.81448
  78.0      0.01282     72.22913    82.24656
  77.0      0.01299     72.22072    82.71629
  74.0      0.01351     72.21230    83.22128
  65.0      0.01538     72.20387    83.75745
  104.0     0.00962     72.19543    84.31858
  87.0      0.01149     72.18697    84.89569
  92.0      0.01087     72.17852    85.47709
  92.0      0.01087     72.17007    86.04776
  81.0      0.01235     72.16159    86.58970
  98.0      0.01020     72.15311    87.08282
  93.0      0.01075     72.14462    87.50552
  97.0      0.01031     72.13613    87.83697
  102.0     0.00980     72.12762    88.05888
  93.0      0.01075     72.11912    88.15791
  110.0     0.00909     72.11061    88.12004
  88.0      0.01136     72.10208    87.96056
  97.0      0.01031     72.09355    87.68041
  93.0      0.01075     72.08501    87.29401
  96.0      0.01042     72.07646    86.82019
  76.0      0.01316     72.06790    86.27982
  76.0      0.01316     72.05933    85.69405
  76.0      0.01316     72.05077    85.10441
  85.0      0.01176     72.04219    84.48388
  84.0      0.01190     72.03359    83.86842
  101.0     0.00990     72.02500    83.26887
  68.0      0.01471     72.01640    82.69331
  81.0      0.01235     72.00779    82.14732
  92.0      0.01087     71.99917    81.63442
  84.0      0.01190     71.99055    81.15667
  94.0      0.01064     71.98191    80.71486
  81.0      0.01235     71.97327    80.30887
  81.0      0.01235     71.96462    79.93811
  70.0      0.01429     71.95596    79.60143
  91.0      0.01099     71.94730    79.29744
  65.0      0.01538     71.93862    79.02472
  86.0      0.01163     71.92994    78.78162
  88.0      0.01136     71.92125    78.56658
  87.0      0.01149     71.91255    78.37804
  82.0      0.01220     71.90385    78.21461
  78.0      0.01282     71.89513    78.05790
  79.0      0.01266     71.88641    77.94069
  82.0      0.01220     71.87768    77.84483
  81.0      0.01235     71.86894    77.76937
  92.0      0.01087     71.86020    77.71344
  76.0      0.01316     71.85144    77.67649
  81.0      0.01235     71.84268    77.65787
  80.0      0.01250     71.83392    77.65730
  71.0      0.01408     71.82514    77.67455
  71.0      0.01408     71.81635    77.70961
  93.0      0.01075     71.80756    77.76252
  87.0      0.01149     71.79877    77.83362
  71.0      0.01408     71.78996    77.92322
  92.0      0.01087     71.78114    78.06718
  87.0      0.01149     71.77232    78.19574
  70.0      0.01429     71.76348    78.34480
  73.0      0.01370     71.75464    78.51525
  79.0      0.01266     71.74578    78.70529
  80.0      0.01250     71.73694    78.92142
  70.0      0.01429     71.72808    79.16199
  78.0      0.01282     71.71920    79.42786
  73.0      0.01370     71.71033    79.72002
  80.0      0.01250     71.70143    80.03905
  87.0      0.01149     71.69254    80.38538
  82.0      0.01220     71.68362    80.75893
  90.0      0.01111     71.67472    81.15916
  91.0      0.01099     71.66580    81.58472
  107.0     0.00935     71.65688    82.03371
  96.0      0.01042     71.64793    82.50324
  91.0      0.01099     71.63899    82.98016
  100.0     0.01000     71.63004    83.48056
  86.0      0.01163     71.62108    83.99093
  83.0      0.01205     71.61212    84.50821
  78.0      0.01282     71.60314    85.03056
  73.0      0.01370     71.59415    85.55785
  84.0      0.01190     71.58516    86.09187
  96.0      0.01042     71.57616    86.63632
  83.0      0.01205     71.56715    87.19637
  93.0      0.01075     71.55814    87.77804
  108.0     0.00926     71.54912    88.38708
  89.0      0.01124     71.54008    89.02823
  93.0      0.01075     71.53104    89.70400
  104.0     0.00962     71.52199    90.41389
  108.0     0.00926     71.51294    91.15345
  105.0     0.00952     71.50388    91.91362
  104.0     0.00962     71.49480    92.68026
  101.0     0.00990     71.48573    93.43401
  110.0     0.00909     71.47664    94.15044
  101.0     0.00990     71.46754    94.80120
  119.0     0.00840     71.45844    95.35561
  111.0     0.00901     71.44933    95.78319
  117.0     0.00855     71.44021    96.05669
  97.0      0.01031     71.43108    96.15529
  112.0     0.00893     71.42194    96.06734
  110.0     0.00909     71.41280    95.79174
  116.0     0.00862     71.40364    95.33833
  105.0     0.00952     71.39449    94.72627
  138.0     0.00725     71.38531    93.98165
  117.0     0.00855     71.37614    93.13441
  97.0      0.01031     71.36696    92.21532
  112.0     0.00893     71.35776    91.25346
  105.0     0.00952     71.34856    90.27467
  89.0      0.01124     71.33936    89.30045
  91.0      0.01099     71.33013    88.34793
  88.0      0.01136     71.32092    87.42995
  83.0      0.01205     71.31168    86.55573
  92.0      0.01087     71.30244    85.73124
  70.0      0.01429     71.29318    84.96006
  83.0      0.01205     71.28393    84.24384
  99.0      0.01010     71.27466    83.58288
  77.0      0.01299     71.26539    82.97623
  105.0     0.00952     71.25611    82.42253
  87.0      0.01149     71.24682    81.91972
  67.0      0.01493     71.23752    81.46553
  81.0      0.01235     71.22821    81.05746
  96.0      0.01042     71.21890    80.69303
  90.0      0.01111     71.20958    80.36959
  89.0      0.01124     71.20025    80.08596
  82.0      0.01220     71.19090    79.83701
  92.0      0.01087     71.18156    79.62158
  70.0      0.01429     71.17220    79.47412
  72.0      0.01389     71.16284    79.31829
  84.0      0.01190     71.15347    79.18851
  78.0      0.01282     71.14410    79.08203
  66.0      0.01515     71.13470    78.99621
  72.0      0.01389     71.12531    78.92166
  90.0      0.01111     71.11591    78.86785
  97.0      0.01031     71.10649    78.82504
  91.0      0.01099     71.09707    78.78971
  75.0      0.01333     71.08765    78.75820
  93.0      0.01075     71.07822    78.72709
  81.0      0.01235     71.06876    78.69331
  77.0      0.01299     71.05932    78.65440
  82.0      0.01220     71.04986    78.60873
  86.0      0.01163     71.04039    78.55566
  91.0      0.01099     71.03091    78.49544
  83.0      0.01205     71.02142    78.42929
  82.0      0.01220     71.01193    78.35901
  81.0      0.01235     71.00243    78.28681
  81.0      0.01235     70.99291    78.21501
  92.0      0.01087     70.98340    78.14597
  91.0      0.01099     70.97387    78.08173
  83.0      0.01205     70.96434    78.02405
  88.0      0.01136     70.95479    77.97440
  88.0      0.01136     70.94524    77.93391
  77.0      0.01299     70.93568    77.90338
  83.0      0.01205     70.92611    77.88346
  82.0      0.01220     70.91654    77.87460
  91.0      0.01099     70.90696    77.87692
  87.0      0.01149     70.89736    77.89083
  82.0      0.01220     70.88776    77.91635
  95.0      0.01053     70.87816    77.95359
  79.0      0.01266     70.86854    78.00256
  86.0      0.01163     70.85892    78.06349
  81.0      0.01235     70.84928    78.13537
  79.0      0.01266     70.83964    78.22047
  85.0      0.01176     70.82999    78.31792
  83.0      0.01205     70.82033    78.42795
  89.0      0.01124     70.81067    78.55087
  64.0      0.01562     70.80099    78.68705
  85.0      0.01176     70.79131    78.83691
  75.0      0.01333     70.78162    79.00101
  89.0      0.01124     70.77192    79.18108
  70.0      0.01429     70.76221    79.37549
  79.0      0.01266     70.75249    79.58623
  82.0      0.01220     70.74277    79.81433
  81.0      0.01235     70.73304    80.06075
  80.0      0.01250     70.72330    80.32680
  95.0      0.01053     70.71355    80.61388
  94.0      0.01064     70.70379    80.92361
  84.0      0.01190     70.69403    81.25779
  90.0      0.01111     70.68426    81.61850
  90.0      0.01111     70.67448    82.00802
  91.0      0.01099     70.66468    82.42902
  81.0      0.01235     70.65488    82.88438
  85.0      0.01176     70.64507    83.37741
  83.0      0.01205     70.63527    83.91181
  86.0      0.01163     70.62544    84.49169
  94.0      0.01064     70.61561    85.12150
  100.0     0.01000     70.60577    85.80631
  80.0      0.01250     70.59592    86.55161
  75.0      0.01333     70.58606    87.36345
  92.0      0.01087     70.57619    88.24839
  92.0      0.01087     70.56633    89.21355
  106.0     0.00943     70.55644    90.26659
  94.0      0.01064     70.54655    91.41570
  91.0      0.01099     70.53666    92.66959
  86.0      0.01163     70.52675    94.03738
  100.0     0.01000     70.51683    95.52872
  82.0      0.01220     70.50691    97.15349
  106.0     0.00943     70.49699    98.92176
  96.0      0.01042     70.48704    100.84364
  108.0     0.00926     70.47709    102.92897
  108.0     0.00926     70.46713    105.18721
  92.0      0.01087     70.45717    107.62655
  132.0     0.00758     70.44719    110.25378
  114.0     0.00877     70.43722    113.07347
  120.0     0.00833     70.42723    116.08655
  122.0     0.00820     70.41723    119.28946
  128.0     0.00781     70.40721    122.69232
  124.0     0.00806     70.39720    126.23720
  152.0     0.00658     70.38718    129.91568
  154.0     0.00649     70.37714    133.68671
  133.0     0.00752     70.36710    137.49471
  150.0     0.00667     70.35706    141.26773
  163.0     0.00613     70.34701    144.91736
  170.0     0.00588     70.33694    148.34053
  190.0     0.00526     70.32686    151.42311
  173.0     0.00578     70.31678    154.04713
  157.0     0.00637     70.30669    156.10031
  180.0     0.00556     70.29659    157.48387
  170.0     0.00588     70.28648    158.13489
  173.0     0.00578     70.27637    158.01770
  171.0     0.00585     70.26624    157.13934
  157.0     0.00637     70.25611    155.54616
  139.0     0.00719     70.24597    153.31758
  172.0     0.00581     70.23582    150.55667
  180.0     0.00556     70.22565    147.37891
  135.0     0.00741     70.21549    143.90210
  126.0     0.00794     70.20532    140.23692
  113.0     0.00885     70.19514    136.48198
  127.0     0.00787     70.18494    132.71989
  125.0     0.00800     70.17474    129.01695
  113.0     0.00885     70.16454    125.42358
  122.0     0.00820     70.15432    121.97620
  117.0     0.00855     70.14410    118.71167
  115.0     0.00870     70.13387    115.62057
  100.0     0.01000     70.12362    112.72279
  108.0     0.00926     70.11337    110.02027
  113.0     0.00885     70.10311    107.51075
  89.0      0.01124     70.09284    105.18913
  97.0      0.01031     70.08257    103.04815
  114.0     0.00877     70.07228    101.07927
  92.0      0.01087     70.06200    99.27311
  75.0      0.01333     70.05168    97.61996
  93.0      0.01075     70.04137    96.10991
  93.0      0.01075     70.03106    94.73322
  91.0      0.01099     70.02073    93.48029
  98.0      0.01020     70.01040    92.34212
  74.0      0.01351     70.00005    91.30997
  85.0      0.01176     69.98970    90.37572
  84.0      0.01190     69.97934    89.53177
  91.0      0.01099     69.96896    88.77113
  83.0      0.01205     69.95858    88.08652
  80.0      0.01250     69.94820    87.47390
  97.0      0.01031     69.93781    86.92720
  94.0      0.01064     69.92740    86.44178
  85.0      0.01176     69.91700    86.01365
  79.0      0.01266     69.90657    85.63929
  78.0      0.01282     69.89614    85.31571
  88.0      0.01136     69.88570    85.04053
  94.0      0.01064     69.87526    84.81184
  86.0      0.01163     69.86481    84.62808
  77.0      0.01299     69.85434    84.48835
  91.0      0.01099     69.84388    84.39194
  85.0      0.01176     69.83340    84.33875
  99.0      0.01010     69.82290    84.32896
  86.0      0.01163     69.81239    84.36318
  93.0      0.01075     69.80190    84.44228
  97.0      0.01031     69.79138    84.56767
  105.0     0.00952     69.78086    84.74081
  93.0      0.01075     69.77034    84.96358
  81.0      0.01235     69.75979    85.23816
  108.0     0.00926     69.74924    85.56686
  88.0      0.01136     69.73869    85.95221
  94.0      0.01064     69.72813    86.39696
  100.0     0.01000     69.71754    86.90379
  98.0      0.01020     69.70696    87.47555
  94.0      0.01064     69.69637    88.11485
  82.0      0.01220     69.68577    88.82405
  94.0      0.01064     69.67516    89.60516
  86.0      0.01163     69.66454    90.45943
  104.0     0.00962     69.65392    91.38712
  92.0      0.01087     69.64328    92.38714
  113.0     0.00885     69.63264    93.45648
  102.0     0.00980     69.62199    94.58958
  129.0     0.00775     69.61134    95.77782
  118.0     0.00847     69.60066    97.00856
  118.0     0.00847     69.58998    98.26447
  134.0     0.00746     69.57931    99.52318
  121.0     0.00826     69.56860    100.75679
  102.0     0.00980     69.55790    101.93219
  128.0     0.00781     69.54719    103.01227
  112.0     0.00893     69.53647    103.95761
  128.0     0.00781     69.52574    104.72944
  122.0     0.00820     69.51500    105.29301
  116.0     0.00862     69.50426    105.60091
  102.0     0.00980     69.49351    105.67793
  126.0     0.00794     69.48273    105.50029
  129.0     0.00775     69.47196    105.07815
  126.0     0.00794     69.46119    104.43366
  116.0     0.00862     69.45039    103.59839
  120.0     0.00833     69.43960    102.60979
  112.0     0.00893     69.42879    101.50766
  89.0      0.01124     69.41798    100.33093
  93.0      0.01075     69.40715    99.11524
  109.0     0.00917     69.39632    97.89152
  78.0      0.01282     69.38548    96.68539
  99.0      0.01010     69.37463    95.51707
  105.0     0.00952     69.36377    94.40190
  95.0      0.01053     69.35290    93.35099
  98.0     .            .           .
_pd_meas_number_of_points              12000
_pd_proc_number_of_points              12000

loop_
      _refln_index_h
      _refln_index_k
      _refln_index_l
      _refln_observed_status
      _refln_F_squared_meas
      _refln_F_squared_calc
      _refln_phase_calc
      _refln_d_spacing
      _gsas_i100_meas
   0   1   0 o  279.727    260.351    180.00   8.26682  11.51 
   0   1   1 o  204.865    194.323     0.00    5.26114   7.50 
   1   1   0 o  88.604     39.584     180.00   4.77285   1.21 
   0   2   0 o  523.234    185.533    180.00   4.13341   5.36 
   1   1   1 o  394.025    288.000     0.00    3.91052   7.52 
   0   2   1 o  259.384    292.011     0.00    3.53497   3.98 
   0   0   2 o  14758.827  15049.620  180.00   3.41036  38.91 
   0   1   2 o  167.809    194.912    180.00   3.15263   2.53 
   1   2   0 o  2411.775   2438.355   180.00   3.12457  14.13 
   2   1   0 o   8.830      9.042     180.00   3.12457   0.11 
   1   2   1 o  9755.849   9964.644   180.00   2.84069  94.53 
   2   1   1 o  4395.641   4490.149   180.00   2.84068  42.79 
   1   1   2 o  9101.519   9252.208    0.00    2.77480  90.96 
   0   3   0 o  22563.250  22613.848   0.00    2.75561  100.00
   0   2   2 o  2927.232   2676.121   180.00   2.63057  24.75 
   0   3   1 o  1018.307   674.804     0.00    2.55497   7.50 
   2   2   0 o  583.610    231.014     0.00    2.38643   1.87 
   1   2   2 o  475.820    445.758    180.00   2.30382   2.80 
   2   1   2 o  1106.722   1034.874    0.00    2.30382   6.69 
   3   1   0 o  9625.741   9019.612    0.00    2.29280  27.32 
   1   3   0 o  1268.187   1187.711   180.00   2.29280   3.63 
   2   2   1 o  139.917    126.872    180.00   2.25253   0.83 
   0   1   3 o  67.950     52.832      0.00    2.19218   0.38 
   1   3   1 o  209.347    185.805    180.00   2.17330   1.01 
   3   1   1 o  1822.137   1596.717    0.00    2.17330   9.68 
   0   3   2 o  927.887    798.574     0.00    2.14337   4.73 
   0   4   0 o  880.182    659.686     0.00    2.06671   2.11 
   1   1   3 o  1980.683   1677.028    0.00    2.05259   9.85 
   0   2   3 o  1110.932   1033.157    0.00    1.99210   5.08 
   0   4   1 o  107.806    122.407     0.00    1.97790   0.50 
   2   2   2 o  12041.125  12028.685   0.00    1.95526  51.88 
   1   3   2 o  1844.848   1774.635   180.00   1.90276   7.33 
   3   1   2 o  1883.843   1811.849   180.00   1.90276   7.51 
   2   3   0 o  31.567     30.639      0.00    1.89654   0.08 
   3   2   0 o  3576.223   3492.802   180.00   1.89654   6.76 
   2   1   3 o  4007.993   3933.743    0.00    1.83840  15.71 
   1   2   3 o  8000.751   7853.298    0.00    1.83840  31.20 
   2   3   1 o  3284.043   3375.357    0.00    1.82722  11.72 
   3   2   1 o  3611.840   3712.721    0.00    1.82722  12.95 
   1   4   0 o  7187.626   6600.693    0.00    1.80397  12.19 
   4   1   0 o  5201.257   4766.707    0.00    1.80397   9.02 
   0   4   2 o  3857.467   3993.403   180.00   1.76748  13.30 
   0   3   3 o  584.173    626.767    180.00   1.75371   1.97 
   4   1   1 o   9.817     20.256      0.00    1.74400   0.04 
   1   4   1 o  22.638     42.749      0.00    1.74400   0.07 
   0   0   4 o  38895.88   40207.84    0.00    1.70518  22.24 
   0   1   4 o  656.067    771.867    180.00   1.67002   2.12 
   2   3   2 o  2415.041   2646.110   180.00   1.65748   7.02 
   3   2   2 o   1.873      2.070      0.00    1.65748   0.01 
   0   5   0 o  67.030     63.471      0.00    1.65336   0.11 
   2   2   3 o  65.652     91.136     180.00   1.64611   0.17 
   3   1   3 o  1160.632   1276.462   180.00   1.61442   3.35 
   1   3   3 o  1566.793   1718.276   180.00   1.61442   4.38 
   0   5   1 o  989.320    1092.041    0.00    1.60683   2.51 
   1   1   4 o  19.619     20.658      0.00    1.60578   0.05 
   4   1   2 o  239.106    202.434     0.00    1.59462   0.67 
   1   4   2 o  1002.824   851.599     0.00    1.59462   2.75 
   3   3   0 o  1498.951   1382.630    0.00    1.59095   1.94 
   0   2   4 o  79.277     116.228    180.00   1.57632   0.28 
   4   2   0 o  4297.563   4811.769   180.00   1.56228   5.30 
   2   4   0 o  53.286     62.787     180.00   1.56228   0.10 
   3   3   1 o  1724.932   1804.451    0.00    1.54936   4.23 
   0   4   3 o   0.912      5.771     180.00   1.52930   0.01 
   4   2   1 o  1468.517   1497.379   180.00   1.52285   3.50 
   2   4   1 o  677.616    690.449    180.00   1.52285   1.56 
   2   1   4 o  1957.777   2103.030   180.00   1.49680   4.83 
   1   2   4 o  1045.031   1127.445   180.00   1.49680   2.74 
   0   5   2 o  4149.370   4298.380   180.00   1.48775   9.43 
   5   1   0 o   2.180      2.119      0.00    1.48477   0.01 
   1   5   0 o  1967.572   1957.193   180.00   1.48477   2.20 
   2   3   3 o  3495.625   3540.448   180.00   1.45637   7.72 
   3   2   3 o  215.581    218.866    180.00   1.45637   0.57 
   1   5   1 o  5792.579   5754.778   180.00   1.45079  12.18 
   5   1   1 o  807.824    802.407    180.00   1.45079   1.75 
   0   3   4 o  5154.017   5086.130    0.00    1.45001  12.04 
   3   3   2 o  1526.824   1650.372    0.00    1.44178   3.36 
   2   4   2 o  1391.607   1470.301    0.00    1.42034   2.76 
   4   2   2 o  721.908    764.027     0.00    1.42034   1.48 
   1   4   3 o  92.174     114.924    180.00   1.41317   0.19 
   4   1   3 o  362.127    453.154    180.00   1.41317   0.74 
   2   2   4 o  -2.069     22.862     180.00   1.38740   0.00 
   0   6   0 o  463.262    616.612     0.00    1.37780   0.45 
   3   1   4 o  62.479     88.636      0.00    1.36826   0.11 
   1   3   4 o  152.422    231.028    180.00   1.36826   0.32 
   5   1   2 o  227.600    264.089    180.00   1.36134   0.42 
   1   5   2 o  1616.040   1876.327    0.00    1.36134   2.97 
   4   3   0 o  720.066    718.649     0.00    1.35906   0.64 
   3   4   0 o  340.945    340.290    180.00   1.35906   0.30 
   0   6   1 o  -0.941      0.480      0.00    1.35053   0.00 
   0   1   5 o  -3.083     67.312      0.00    1.34594   0.00 
   0   5   3 o  119.041    197.077     0.00    1.33718   0.22 
   3   4   1 o  2610.456   2791.562    0.00    1.33286   4.50 
   4   3   1 o  201.876    215.645    180.00   1.33286   0.34 
   5   2   0 o  2113.728   2156.284    0.00    1.32375   1.77 
   2   5   0 o  5938.455   6059.197    0.00    1.32375   5.01 
   0   4   4 o  159.144    133.482     0.00    1.31528   0.31 
   1   1   5 o  183.381    310.460     0.00    1.31162   0.35 
   3   3   3 o  179.805    114.746    180.00   1.30351   0.35 
   2   5   1 o  1174.439   1179.285   180.00   1.29950   1.96 
   5   2   1 o  333.241    334.665    180.00   1.29950   0.58 
   0   2   5 o  306.290    338.243     0.00    1.29542   0.55 
   2   4   3 o  616.117    605.210     0.00    1.28760   1.02 
   4   2   3 o  3353.714   3293.825    0.00    1.28760   5.59 
   0   6   2 o  1685.642   1597.461    0.00    1.27749   2.85 
   3   2   4 o  1773.405   1600.192   180.00   1.26802   2.99 
   2   3   4 o  26.482     23.257      0.00    1.26802   0.06 
   4   3   2 o  3807.143   3765.975   180.00   1.26250   5.95 
   3   4   2 o  55.875     55.077     180.00   1.26250   0.12 
   6   1   0 o  1037.012   971.352    180.00   1.26068   0.81 
   1   6   0 o  2000.087   1877.194   180.00   1.26068   1.52 
   1   2   5 o  3889.517   3388.158   180.00   1.25019   6.61 
   2   1   5 o  1626.203   1415.549   180.00   1.25019   2.78 
   5   1   3 o  180.092    167.911     0.00    1.24315   0.33 
   1   5   3 o  4448.986   4188.549    0.00    1.24315   6.99 
   1   6   1 o  180.500    172.209    180.00   1.23968   0.28 
   6   1   1 o  467.400    447.248    180.00   1.23968   0.68 
   1   4   4 o  2119.415   1998.297    0.00    1.23920   3.38 
   4   1   4 o  2947.759   2777.241    0.00    1.23920   4.76 
   5   2   2 o  7757.987   7222.667    0.00    1.23405  11.63 
   2   5   2 o  900.876    836.125     0.00    1.23405   1.41 
   0   3   5 o  279.225    137.383     0.00    1.22254   0.43 
   4   4   0 o  7378.231   5066.699    0.00    1.19321   5.16 
   0   5   4 o  456.593    246.216     0.00    1.18700   0.66 
   2   2   5 o  251.911    172.793    180.00   1.18431   0.38 
   1   6   2 o   4.712      3.844      0.00    1.18247   0.01 
   6   1   2 o  1086.469   902.180     0.00    1.18247   1.48 
   3   5   0 o  47.587     36.911      0.00    1.18097   0.03 
   5   3   0 o  1420.458   1112.267    0.00    1.18097   0.97 
   0   7   0 o  22.126     16.692      0.00    1.18097   0.02 
   0   6   3 o  435.132    304.092    180.00   1.17832   0.60 
   4   4   1 o  1700.182   1410.045   180.00   1.17536   2.24 
   3   1   5 o  896.761    692.661     0.00    1.17234   1.33 
   1   3   5 o  196.553    155.341    180.00   1.17234   0.27 
   4   3   3 o   0.535      0.450     180.00   1.16653   0.00 
   3   4   3 o  4831.892   4259.487   180.00   1.16653   6.58 
   0   7   1 o   1.986      1.387      0.00    1.16366   0.00 
   3   5   1 o  127.960    102.902    180.00   1.16366   0.17 
   5   3   1 o  100.592    81.199      0.00    1.16366   0.13 
   3   3   4 o  981.380    753.539     0.00    1.16326   1.38 
   2   4   4 o  2515.970   2295.413   180.00   1.15191   3.54 
   4   2   4 o  3564.115   3251.074   180.00   1.15191   5.02 
   2   6   0 o  159.699    108.451    180.00   1.14640   0.10 
   6   2   0 o  714.761    475.225    180.00   1.14640   0.48 
   5   2   3 o  350.923    252.603     0.00    1.14398   0.49 
   2   5   3 o  1884.294   1376.964    0.00    1.14398   2.51 
   0   4   5 o  151.129    131.905     0.00    1.13850   0.22 
   0   0   6 o  13097.839  12918.955  180.00   1.13679   3.18 
   2   6   1 o  277.410    176.363     0.00    1.13054   0.35 
   6   2   1 o  12.713      8.106     180.00   1.13054   0.02 
   4   4   2 o  235.192    219.392    180.00   1.12627   0.30 
   0   1   6 o  551.306    512.344    180.00   1.12619   0.84 
   5   1   4 o  216.959    200.064    180.00   1.11976   0.32 
   1   5   4 o  3796.350   3523.724   180.00   1.11976   5.13 
   5   3   2 o  3403.887   3324.213   180.00   1.11596   4.41 
   3   5   2 o  1914.547   1870.174   180.00   1.11596   2.45 
   0   7   2 o  1976.427   1930.483   180.00   1.11596   2.54 
   3   2   5 o  2905.681   2360.205    0.00    1.10743   3.95 
   2   3   5 o  1334.647   1081.878    0.00    1.10743   1.83 
   1   1   6 o  4709.240   3978.836    0.00    1.10585   6.67 
   1   6   3 o  50.648     45.365     180.00   1.10253   0.07 
   6   1   3 o  458.874    414.608     0.00    1.10253   0.57 
   0   2   6 o  617.837    548.240    180.00   1.09609   0.87 
   1   7   0 o  1441.319   1232.257    0.00    1.09497   0.91 
   7   1   0 o  5958.248   5095.833    0.00    1.09497   3.74 
   1   4   5 o  12.440      7.913      0.00    1.08807   0.02 
   4   1   5 o   1.843      1.037      0.00    1.08807   0.00 
   2   6   2 o  1417.279   994.461    180.00   1.08665   1.72 
   6   2   2 o  194.699    135.353     0.00    1.08665   0.24 
   1   7   1 o  122.737    81.780     180.00   1.08113   0.15 
   7   1   1 o  92.004     63.187      0.00    1.08113   0.11 
   0   6   4 o  671.933    455.340     0.00    1.07168   0.83 
   1   2   6 o   7.083      7.205     180.00   1.06828   0.01 
   2   1   6 o  460.330    468.787    180.00   1.06828   0.63 
   4   3   4 o  563.826    364.072     0.00    1.06279   0.69 
   3   4   4 o  816.665    524.202    180.00   1.06279   1.00 
   4   5   0 o  189.306    90.194      0.00    1.05846   0.11 
   5   4   0 o  402.698    183.104    180.00   1.05846   0.23 
   4   4   3 o  65.417     29.853      0.00    1.05655   0.08 
   0   5   5 o  819.932    862.255     0.00    1.05223   1.03 
   0   3   6 o  150.229    206.839    180.00   1.05088   0.21 
   5   3   3 o  91.493     87.295     180.00   1.04802   0.11 
   3   5   3 o  389.801    371.987     0.00    1.04802   0.47 
   0   7   3 o  625.794    597.032    180.00   1.04802   0.76 
   5   4   1 o  1057.405   1032.712    0.00    1.04594   1.25 
   4   5   1 o  676.432    660.209    180.00   1.04594   0.82 
   5   2   4 o   0.075      0.061      0.00    1.04565   0.00 
   2   5   4 o  1646.418   1636.367    0.00    1.04565   2.08 
   1   7   2 o  2179.089   1933.523    0.00    1.04255   2.62 
   7   1   2 o  329.776    292.896    180.00   1.04255   0.39 
   3   6   0 o  35.676     33.284     180.00   1.04152   0.02 
   6   3   0 o  165.569    154.805    180.00   1.04152   0.09 
   3   3   5 o  1134.613   1194.216    0.00    1.03558   1.48 
   0   8   0 o  3535.647   3166.546    0.00    1.03335   2.10 
   4   2   5 o  767.319    662.828    180.00   1.02755   1.01 
   2   4   5 o  287.589    250.084    180.00   1.02755   0.36 
   3   6   1 o  3532.047   3397.117    0.00    1.02959   4.22 
   6   3   1 o  846.244    813.654     0.00    1.02959   1.02 
   2   2   6 o  3047.079   2594.003    0.00    1.02629   4.04 
   6   2   3 o  23.636     24.257      0.00    1.02364   0.03 
   2   6   3 o  144.324    147.985     0.00    1.02364   0.17 
   0   8   1 o   4.184      3.707     180.00   1.02169   0.00 
   3   1   6 o  2985.000   3467.250   180.00   1.01848   3.93 
   1   3   6 o  107.037    127.835    180.00   1.01848   0.17 
   1   6   4 o  1194.894   1111.395   180.00   1.01371   1.51 
   6   1   4 o  2361.854   2198.376   180.00   1.01371   2.95 
   4   5   2 o  27.246     25.796     180.00   1.01089   0.04 
   5   4   2 o  71.576     68.304     180.00   1.01089   0.09 
   7   2   0 o  945.791    895.452    180.00   1.00995   0.57 
   2   7   0 o  778.767    736.698    180.00   1.00995   0.48 
   5   1   5 o  493.312    470.617    180.00   1.00454   0.65 
   1   5   5 o  3294.941   3146.872   180.00   1.00454   4.25 
   7   2   1 o  76.908     81.847      0.00    0.99906   0.10 
   2   7   1 o  525.558    558.210     0.00    0.99906   0.67 
   3   6   2 o  3555.078   3728.174    0.00    0.99610   4.37 
   6   3   2 o  3028.518   3177.241    0.00    0.99610   3.76 
   0   4   6 o  1521.053   1603.535   180.00   0.99605   2.12 
   0   8   2 o  3612.835   4177.080   180.00   0.98895   4.51 
   1   7   3 o  19.978     23.049      0.00    0.98652   0.03 
   7   1   3 o  721.859    811.438    180.00   0.98652   0.86 
   4   4   4 o  3959.460   3944.695    0.00    0.97763   5.12 
   3   2   6 o   9.723     10.586      0.00    0.97504   0.01 
   2   3   6 o  1027.207   1134.185   180.00   0.97504   1.39 
   3   5   4 o  28.373     43.893      0.00    0.97086   0.03 
   0   7   4 o  25.682     40.101      0.00    0.97086   0.03 
   5   3   4 o  329.313    523.582     0.00    0.97086   0.44 
   0   6   5 o   0.359      0.568     180.00   0.96939   0.00 
   7   2   2 o   1.338      1.935     180.00   0.96838   0.00 
   2   7   2 o  52.416     92.962      0.00    0.96838   0.07 
   0   1   7 o   7.760     14.024     180.00   0.96769   0.01 
   1   8   0 o  234.145    412.625     0.00    0.96756   0.14 
   8   1   0 o  108.111    190.817    180.00   0.96756   0.06 
   4   3   5 o  133.915    145.745    180.00   0.96279   0.17 
   3   4   5 o  1003.460   1094.879    0.00    0.96279   1.31 
   4   1   6 o  159.292    170.454     0.00    0.96176   0.21 
   1   4   6 o  159.367    171.484     0.00    0.96176   0.23 
   5   4   3 o  340.067    385.443    180.00   0.95957   0.43 
   4   5   3 o  397.830    452.135     0.00    0.95957   0.51 
   1   8   1 o  246.393    258.349    180.00   0.95797   0.30 
   8   1   1 o  163.524    171.029    180.00   0.95797   0.19 
   1   1   7 o   0.870      3.762      0.00    0.95470   0.01 
   5   5   0 o  1443.014   2016.796    0.00    0.95457   0.90 
   2   6   4 o  11.780     11.506     180.00   0.95138   0.03 
   6   2   4 o  1113.508   1097.760   180.00   0.95138   1.47 
   5   2   5 o  149.401    178.821    180.00   0.94999   0.22 
   2   5   5 o  461.791    548.354    180.00   0.94999   0.64 
   0   2   7 o   9.044     11.791      0.00    0.94839   0.01 
   4   6   0 o  54.019     72.144      0.00    0.94827   0.04 
   6   4   0 o  503.132    671.669    180.00   0.94827   0.33 
   6   3   3 o  -1.186      0.015      0.00    0.94690   0.01 
   3   6   3 o  1479.608   1640.593   180.00   0.94690   1.93 
   5   5   1 o  814.935    995.628    180.00   0.94536   1.04 
   0   8   3 o   8.542     96.222      0.00    0.94074   0.02 
   6   4   1 o  116.775    161.394     0.00    0.93924   0.16 
   4   6   1 o   0.073      0.398     180.00   0.93924   0.00 
   0   5   6 o  1273.438   1284.916   180.00   0.93673   1.83 
   1   8   2 o   4.869      5.149     180.00   0.93082   0.01 
   8   1   2 o  368.418    378.339    180.00   0.93082   0.49 
   1   2   7 o  1889.795   1896.361    0.00    0.93021   2.74 
   2   1   7 o  1160.008   1164.072    0.00    0.93021   1.69 
   3   7   0 o  893.863    897.494    180.00   0.93009   0.57 
   7   3   0 o  13.826     13.893      0.00    0.93009   0.01 
   1   6   5 o  121.336    152.855    180.00   0.92585   0.17 
   6   1   5 o  145.132    181.609    180.00   0.92585   0.20 
   3   3   6 o  891.297    888.849     0.00    0.92493   1.28 
   2   7   3 o  256.441    313.263    180.00   0.92299   0.38 
   7   2   3 o  267.540    321.643    180.00   0.92299   0.36 
   7   3   1 o  196.355    220.514     0.00    0.92156   0.27 
   3   7   1 o  198.466    223.774     0.00    0.92156   0.29 
   7   1   4 o  3579.387   3975.110    0.00    0.92136   4.97 
   1   7   4 o  245.301    274.689     0.00    0.92136   0.37 
   5   5   2 o  1428.958   1752.015    0.00    0.91924   1.95 
   4   2   6 o  238.004    290.786     0.00    0.91920   0.34 
   2   4   6 o  131.335    159.642    180.00   0.91920   0.18 
   0   3   7 o  75.276     97.061     180.00   0.91865   0.11 
   0   9   0 o  386.027    509.226     0.00    0.91854   0.27 
   6   4   2 o  22.051     18.469     180.00   0.91361   0.03 
   4   6   2 o  81.810     66.043     180.00   0.91361   0.11 
   0   9   1 o  478.437    464.700     0.00    0.91032   0.64 
   5   1   6 o  541.328    516.120    180.00   0.90261   0.79 
   1   5   6 o  53.133     50.582      0.00    0.90261   0.08 
   2   2   7 o  13.413     11.855      0.00    0.90209   0.02 
   2   8   0 o  1603.575   1412.970    0.00    0.90198   1.10 
   8   2   0 o  674.452    597.860     0.00    0.90198   0.44 
   4   5   4 o  207.717    185.932    180.00   0.89929   0.30 
   5   4   4 o  334.785    300.008    180.00   0.89929   0.48 
   4   4   5 o  1161.672   1157.359   180.00   0.89812   1.64 
   7   3   2 o  156.416    155.991    180.00   0.89732   0.23 
   3   7   2 o  27.612     27.549     180.00   0.89732   0.03 
   1   3   7 o  45.878     42.681     180.00   0.89677   0.07 
   3   1   7 o  609.671    568.139    180.00   0.89677   0.94 
   8   2   1 o  423.559    356.570     0.00    0.89420   0.57 
   2   8   1 o  97.566     82.701      0.00    0.89420   0.13 
   5   3   5 o  44.670     30.594      0.00    0.89287   0.06 
   3   5   5 o  30.609     20.660     180.00   0.89287   0.04 
   0   7   5 o  28.795     20.470     180.00   0.89287   0.04 
   1   8   3 o  265.374    183.554     0.00    0.89029   0.37 
   8   1   3 o   2.006      1.302     180.00   0.89029   0.00 
   3   6   4 o  52.244     32.621     180.00   0.88884   0.07 
   6   3   4 o  34.919     21.730     180.00   0.88884   0.05 
   0   9   2 o  1415.355   1290.684    0.00    0.88693   2.05 
   0   8   4 o  1653.099   1258.320    0.00    0.88374   2.44 
   0   4   7 o  132.641    82.929     180.00   0.88135   0.22 
   5   5   3 o  1043.836   768.708     0.00    0.88014   1.53 
   6   2   5 o   1.036      0.605     180.00   0.87764   0.00 
   2   6   5 o  330.343    232.144     0.00    0.87764   0.49 
   4   6   3 o   3.284      1.847     180.00   0.87520   0.01 
   6   4   3 o  155.926    94.888     180.00   0.87520   0.24 
   0   6   6 o  1671.595   1092.438    0.00    0.87686   2.65 
   8   2   2 o  3116.288   2753.767    0.00    0.87200   4.76 
   2   8   2 o  315.195    277.665     0.00    0.87200   0.49 
   4   3   6 o  1813.308   1610.363   180.00   0.87196   2.96 
   3   4   6 o  139.201    121.544    180.00   0.87196   0.26 
   7   2   4 o  892.300    638.282    180.00   0.86897   1.43 
   2   7   4 o  1384.658   995.101    180.00   0.86897   2.19 
_reflns_number_total                   314
_reflns_limit_h_min                    0
_reflns_limit_h_max                    9
_reflns_limit_k_min                    0
_reflns_limit_k_max                    9
_reflns_limit_l_min                    0
_reflns_limit_l_max                    8
_reflns_d_resolution_high              0.869
_reflns_d_resolution_low               8.267
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
