data_APS-25_publ

_pd_block_id
  2010-01-22T09:55|APS-25|Matthias_Gottschalk|STOE_Stadi_P

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2010-01-22T09:55
_audit_author_name                     "Matthias Gottschalk"
_audit_update_record
; 2010-01-22T09:55  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                0.09
_refine_ls_shift/su_mean               0.00
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           38
_refine_ls_goodness_of_fit_all         1.00
_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                         9.36971(8)
_cell_length_b                         9.36971
_cell_length_c                         6.88494(7)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           523.459(11)
_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       0.0013(4)    1.0        Uiso   0.0259(7)     4
Ca
Ca2    -0.00748(27)  0.24157(21)  0.25         1.0        Uiso   0.0230(5)     6
P 
P1      0.36846(28)  0.39845(28)  0.25         1.0        Uiso   0.0248(7)     6
O 
O1      0.4838(6)    0.3238(5)    0.25         1.0        Uiso   0.0183(16)    6
O 
O2      0.4658(6)    0.5892(6)    0.25         1.0        Uiso   0.0200(16)    6
O 
O3      0.2569(4)    0.3404(4)    0.0683(4)    1.0        Uiso   0.0179(11)   12
F 
F1      0.0          0.0          0.25         0.935(12)  Uiso   0.0285(33)    2
Cl
Cl1     0.0          0.0          0.336(13)    0.032(6)   Uiso   0.025         4
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ca5 Cl0.06 F0.94 O12 P3"
_chemical_formula_weight               505.38
_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               3.461(6)  .     -2_664  N
  Ca1       Ca1               3.424(6)  .     -2_665  N
  Ca1       Ca2             3.9513(20)  .      1_655  N
  Ca1       Ca2             4.0415(21)  .      2_654  N
  Ca1       Ca2             3.9522(20)  .      3_665  N
  Ca1       Ca2             4.0420(21)  .      4_664  N
  Ca1       Ca2             3.9519(20)  .      5_555  N
  Ca1       Ca2             4.0423(21)  .      6_554  N
  Ca1       P1              3.5802(24)  .      1_555  N
  Ca1       P1              3.2005(24)  .      2_654  N
  Ca1       P1              3.5794(24)  .      3_655  N
  Ca1       P1              3.2013(24)  .      4_664  N
  Ca1       P1              3.5797(24)  .      5_665  N
  Ca1       P1              3.2008(24)  .      6_554  N
  Ca1       O1                2.392(4)  .      1_555  N
  Ca1       O1                2.391(4)  .      3_655  N
  Ca1       O1                2.392(4)  .      5_665  N
  Ca1       O2                2.442(4)  .      2_654  N
  Ca1       O2                2.442(4)  .      4_664  N
  Ca1       O2                2.442(4)  .      6_554  N
  Ca1       O3              2.8110(32)  .     -1_665  N
  Ca1       O3              2.8107(32)  .     -3_555  N
  Ca1       O3              2.8101(32)  .     -5_655  N
  Ca2       Ca1             3.9513(20)  .      1_455  N
  Ca2       Ca1             4.0423(21)  .      2_555  N
  Ca2       Ca1             4.0420(21)  .     -1_665  N
  Ca2       Ca1             3.9522(20)  .     -2_565  N
  Ca2       Ca2              4.1397(9)  .      2_554  N
  Ca2       Ca2              4.1397(9)  .      2_555  N
  Ca2       Ca2             3.9825(27)  .      3_555  N
  Ca2       Ca2             3.9825(27)  .      5_555  N
  Ca2       Ca2              4.1397(9)  .      6_554  N
  Ca2       Ca2              4.1397(9)  .      6_555  N
  Ca2       P1              3.0645(33)  .      1_555  N
  Ca2       P1              3.2516(32)  .      3_555  N
  Ca2       P1              3.4916(29)  .      5_565  N
  Ca2       O1                2.665(5)  .      3_555  N
  Ca2       O2                2.379(5)  .      5_565  N
  Ca2       O3                2.503(4)  .      1_555  N
  Ca2       O3              2.3305(30)  .      2_555  N
  Ca2       O3                2.503(4)  .     -4_555  N
  Ca2       O3              2.3305(30)  .     -5_555  N
  Ca2       F1              2.2993(15)  .      1_555  N
  Ca2       Cl1              2.374(21)  .      1_555  N
  Ca2       Cl1                3.66(7)  .      2_554  N
  Ca2       Cl1                3.66(7)  .     -1_556  N
  Ca2       Cl1              2.374(21)  .     -2_555  N
  P1        Ca1             3.5802(24)  .      1_555  N
  P1        Ca1             3.2008(24)  .      2_555  N
  P1        Ca1             3.2013(24)  .     -1_665  N
  P1        Ca1             3.5794(24)  .     -2_665  N
  P1        Ca2             3.0645(33)  .      1_555  N
  P1        Ca2             3.4916(29)  .      3_665  N
  P1        Ca2             3.2516(32)  .      5_555  N
  P1        O1                1.554(5)  .      1_555  N
  P1        O2                1.548(4)  .      1_555  N
  P1        O3              1.5446(32)  .      1_555  N
  P1        O3              1.5446(32)  .     -4_555  N
  O1        Ca1               2.392(4)  .      1_555  N
  O1        Ca1               2.391(4)  .     -2_665  N
  O1        Ca2               2.665(5)  .      5_555  N
  O1        P1                1.554(5)  .      1_555  N
  O2        Ca1               2.442(4)  .      2_555  N
  O2        Ca1               2.442(4)  .     -1_665  N
  O2        Ca2               2.379(5)  .      3_665  N
  O2        P1                1.548(4)  .      1_555  N
  O3        Ca1             2.8110(32)  .     -1_665  N
  O3        Ca2               2.503(4)  .      1_555  N
  O3        Ca2             2.3305(30)  .      6_554  N
  O3        P1              1.5446(32)  .      1_555  N
  F1        Ca2             2.2993(15)  .      1_555  N
  F1        Ca2             2.2993(15)  .      3_555  N
  F1        Ca2             2.2993(15)  .      5_555  N
  F1        Cl1                0.59(9)  .      1_555  N
  F1        Cl1                2.85(9)  .      2_554  N
  F1        Cl1                2.85(9)  .     -1_556  N
  F1        Cl1                0.59(9)  .     -2_555  N
  Cl1       Ca2              2.374(21)  .      1_555  N
  Cl1       Ca2                3.66(7)  .      2_555  N
  Cl1       Ca2              2.374(21)  .      3_555  N
  Cl1       Ca2                3.66(7)  .      4_555  N
  Cl1       Ca2              2.374(21)  .      5_555  N
  Cl1       Ca2                3.66(7)  .      6_555  N
  Cl1       F1                 0.59(9)  .      1_555  N
  Cl1       F1                 2.85(9)  .      2_555  N
  Cl1       Cl1               2.26(17)  .     -1_556  N
  Cl1       Cl1               1.18(17)  .     -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               179.9557     -2_664  .     -2_665  N
  Ca1       Ca1       P1                57.29(5)     -2_664  .      2_654  N
  Ca1       Ca1       P1                57.27(5)     -2_664  .      4_664  N
  Ca1       Ca1       P1                57.27(5)     -2_664  .      6_554  N
  Ca1       Ca1       O1               135.68(9)     -2_665  .      1_555  N
  Ca1       Ca1       O1               135.72(9)     -2_665  .      3_655  N
  Ca1       Ca1       O1               135.71(9)     -2_665  .      5_665  N
  Ca1       Ca1       O2               44.88(10)     -2_665  .      2_654  N
  Ca1       Ca1       O2               44.87(10)     -2_665  .      4_664  N
  Ca1       Ca1       O2               44.87(10)     -2_665  .      6_554  N
  Ca1       Ca1       O3                80.18(8)     -2_665  .     -1_665  N
  Ca1       Ca1       O3                80.17(8)     -2_665  .     -3_555  N
  Ca1       Ca1       O3                80.20(8)     -2_665  .     -5_655  N
  Ca1       Ca1       P1               122.75(5)     -2_665  .      2_654  N
  Ca1       Ca1       P1               122.71(5)     -2_665  .      4_664  N
  Ca1       Ca1       P1               122.72(5)     -2_665  .      6_554  N
  Ca1       Ca1       O1                44.28(9)     -2_666  .      1_555  N
  Ca1       Ca1       O1                44.29(9)     -2_666  .      3_655  N
  Ca1       Ca1       O1                44.30(9)     -2_666  .      5_665  N
  Ca1       Ca1       O2              135.14(10)     -2_666  .      2_654  N
  Ca1       Ca1       O2              135.10(10)     -2_666  .      4_664  N
  Ca1       Ca1       O2              135.14(10)     -2_666  .      6_554  N
  Ca1       Ca1       O3                99.81(8)     -2_666  .     -1_665  N
  Ca1       Ca1       O3                99.80(8)     -2_666  .     -3_555  N
  Ca1       Ca1       O3                99.83(8)     -2_666  .     -5_655  N
  P1        Ca1       P1                93.53(7)      2_654  .      4_664  N
  P1        Ca1       P1                93.54(7)      2_654  .      6_554  N
  P1        Ca1       O1              166.76(13)      2_654  .      1_555  N
  P1        Ca1       O1               97.15(10)      2_654  .      3_655  N
  P1        Ca1       O1               93.64(10)      2_654  .      5_665  N
  P1        Ca1       O2               27.92(10)      2_654  .      2_654  N
  P1        Ca1       O2               98.25(13)      2_654  .      4_664  N
  P1        Ca1       O2               65.86(13)      2_654  .      6_554  N
  P1        Ca1       O3                93.77(8)      2_654  .     -1_665  N
  P1        Ca1       O3              122.26(11)      2_654  .     -3_555  N
  P1        Ca1       O3                28.86(7)      2_654  .     -5_655  N
  P1        Ca1       P1                93.52(7)      4_664  .      6_554  N
  P1        Ca1       O1               93.61(10)      4_664  .      1_555  N
  P1        Ca1       O1              166.74(13)      4_664  .      3_655  N
  P1        Ca1       O1               97.12(10)      4_664  .      5_665  N
  P1        Ca1       O2               65.84(13)      4_664  .      2_654  N
  P1        Ca1       O2               27.91(10)      4_664  .      4_664  N
  P1        Ca1       O2               98.24(13)      4_664  .      6_554  N
  P1        Ca1       O3                28.85(7)      4_664  .     -1_665  N
  P1        Ca1       O3                93.76(8)      4_664  .     -3_555  N
  P1        Ca1       O3              122.25(11)      4_664  .     -5_655  N
  P1        Ca1       O1               97.13(10)      6_554  .      1_555  N
  P1        Ca1       O1               93.64(10)      6_554  .      3_655  N
  P1        Ca1       O1              166.76(13)      6_554  .      5_665  N
  P1        Ca1       O2               98.25(13)      6_554  .      2_654  N
  P1        Ca1       O2               65.85(13)      6_554  .      4_664  N
  P1        Ca1       O2               27.91(10)      6_554  .      6_554  N
  P1        Ca1       O3              122.24(11)      6_554  .     -1_665  N
  P1        Ca1       O3                28.85(7)      6_554  .     -3_555  N
  P1        Ca1       O3                93.78(8)      6_554  .     -5_655  N
  O1        Ca1       O1               74.42(14)      1_555  .      3_655  N
  O1        Ca1       O1               74.42(14)      1_555  .      5_665  N
  O1        Ca1       O2              154.96(16)      1_555  .      2_654  N
  O1        Ca1       O2               93.27(11)      1_555  .      4_664  N
  O1        Ca1       O2              123.93(15)      1_555  .      6_554  N
  O1        Ca1       O3               87.16(12)      1_555  .     -1_665  N
  O1        Ca1       O3               68.31(12)      1_555  .     -3_555  N
  O1        Ca1       O3              141.72(14)      1_555  .     -5_655  N
  O1        Ca1       O1               74.43(14)      3_655  .      5_665  N
  O1        Ca1       O2              123.96(15)      3_655  .      2_654  N
  O1        Ca1       O2              154.97(16)      3_655  .      4_664  N
  O1        Ca1       O2               93.30(11)      3_655  .      6_554  N
  O1        Ca1       O3              141.70(14)      3_655  .     -1_665  N
  O1        Ca1       O3               87.18(12)      3_655  .     -3_555  N
  O1        Ca1       O3               68.33(12)      3_655  .     -5_655  N
  O1        Ca1       O2               93.29(11)      5_665  .      2_654  N
  O1        Ca1       O2              123.92(15)      5_665  .      4_664  N
  O1        Ca1       O2              155.00(16)      5_665  .      6_554  N
  O1        Ca1       O3               68.31(12)      5_665  .     -1_665  N
  O1        Ca1       O3              141.69(14)      5_665  .     -3_555  N
  O1        Ca1       O3               87.19(12)      5_665  .     -5_655  N
  O2        Ca1       O2               75.32(15)      2_654  .      4_664  N
  O2        Ca1       O2               75.33(15)      2_654  .      6_554  N
  O2        Ca1       O3               67.91(13)      2_654  .     -1_665  N
  O2        Ca1       O3              124.53(15)      2_654  .     -3_555  N
  O2        Ca1       O3               56.42(12)      2_654  .     -5_655  N
  O2        Ca1       O2               75.32(15)      4_664  .      6_554  N
  O2        Ca1       O3               56.40(12)      4_664  .     -1_665  N
  O2        Ca1       O3               67.91(13)      4_664  .     -3_555  N
  O2        Ca1       O3              124.53(15)      4_664  .     -5_655  N
  O2        Ca1       O3              124.52(15)      6_554  .     -1_665  N
  O2        Ca1       O3               56.41(12)      6_554  .     -3_555  N
  O2        Ca1       O3               67.93(13)      6_554  .     -5_655  N
  O3        Ca1       O3               117.14(5)     -1_665  .     -3_555  N
  O3        Ca1       O3               117.16(5)     -1_665  .     -5_655  N
  O3        Ca1       O3               117.17(5)     -3_555  .     -5_655  N
  P1        Ca2       O1              169.83(12)      1_555  .      3_555  N
  P1        Ca2       O2               68.94(14)      1_555  .      5_565  N
  P1        Ca2       O3                30.11(7)      1_555  .      1_555  N
  P1        Ca2       O3               106.49(9)      1_555  .      2_555  N
  P1        Ca2       O3                30.11(7)      1_555  .     -4_556  N
  P1        Ca2       O3               106.49(9)      1_555  .     -5_555  N
  P1        Ca2       F1                83.03(7)      1_555  .      1_555  N
  P1        Ca2       Cl1              83.25(10)      1_555  .      1_555  N
  P1        Ca2       Cl1              83.25(10)      1_555  .     -2_556  N
  O1        Ca2       O2              100.89(17)      3_555  .      5_565  N
  O1        Ca2       O3               149.21(7)      3_555  .      1_555  N
  O1        Ca2       O3                71.78(9)      3_555  .      2_555  N
  O1        Ca2       O3               149.21(7)      3_555  .     -4_556  N
  O1        Ca2       O3                71.78(9)      3_555  .     -5_555  N
  O1        Ca2       F1              107.14(13)      3_555  .      1_555  N
  O1        Ca2       Cl1             106.59(20)      3_555  .      1_555  N
  O1        Ca2       Cl1             106.59(20)      3_555  .     -2_556  N
  O2        Ca2       O3               74.29(13)      5_565  .      1_555  N
  O2        Ca2       O3               85.77(11)      5_565  .      2_555  N
  O2        Ca2       O3               74.29(13)      5_565  .     -4_556  N
  O2        Ca2       O3               85.77(11)      5_565  .     -5_555  N
  O2        Ca2       F1              151.97(15)      5_565  .      1_555  N
  O2        Ca2       Cl1               148.8(9)      5_565  .      1_555  N
  O2        Ca2       Cl1               148.8(9)      5_565  .     -2_556  N
  O3        Ca2       O3              136.35(15)      1_555  .      2_555  N
  O3        Ca2       O3               59.99(15)      1_555  .     -4_556  N
  O3        Ca2       O3                77.50(7)      1_555  .     -5_555  N
  O3        Ca2       F1                81.52(9)      1_555  .      1_555  N
  O3        Ca2       Cl1               88.9(11)      1_555  .      1_555  N
  O3        Ca2       Cl1                74.5(9)      1_555  .     -2_556  N
  O3        Ca2       O3                77.50(7)      2_555  .     -4_556  N
  O3        Ca2       O3              140.18(17)      2_555  .     -5_555  N
  O3        Ca2       F1              102.79(10)      2_555  .      1_555  N
  O3        Ca2       Cl1               88.9(20)      2_555  .      1_555  N
  O3        Ca2       Cl1              116.6(20)      2_555  .     -2_556  N
  O3        Ca2       O3              136.35(15)     -4_556  .     -5_555  N
  O3        Ca2       F1                81.52(9)     -4_556  .      1_555  N
  O3        Ca2       Cl1                74.5(9)     -4_556  .      1_555  N
  O3        Ca2       Cl1               88.9(11)     -4_556  .     -2_556  N
  O3        Ca2       F1              102.79(10)     -5_555  .      1_555  N
  O3        Ca2       Cl1              116.6(20)     -5_555  .      1_555  N
  O3        Ca2       Cl1               88.9(20)     -5_555  .     -2_556  N
  F1        Ca2       Cl1               14.4(20)      1_555  .      1_555  N
  F1        Ca2       Cl1               14.4(20)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1                  29(4)      1_555  .     -2_556  N
  Ca1       P1        Ca1              65.45(11)      2_555  .     -1_665  N
  Ca1       P1        Ca2               80.33(6)      2_555  .      1_555  N
  Ca1       P1        O1              136.15(13)      2_555  .      1_555  N
  Ca1       P1        O2               47.61(15)      2_555  .      1_555  N
  Ca1       P1        O3              113.42(18)      2_555  .      1_555  N
  Ca1       P1        O3               61.41(14)      2_555  .     -4_556  N
  Ca1       P1        Ca2               80.31(6)     -1_665  .      1_555  N
  Ca1       P1        O1              136.16(13)     -1_665  .      1_555  N
  Ca1       P1        O2               47.62(15)     -1_665  .      1_555  N
  Ca1       P1        O3               61.41(14)     -1_665  .      1_555  N
  Ca1       P1        O3              113.41(18)     -1_665  .     -4_556  N
  Ca2       P1        O1              132.51(21)      1_555  .      1_555  N
  Ca2       P1        O2              115.22(25)      1_555  .      1_555  N
  Ca2       P1        O3               54.40(14)      1_555  .      1_555  N
  Ca2       P1        O3               54.40(14)      1_555  .     -4_556  N
  O1        P1        O2              112.27(32)      1_555  .      1_555  N
  O1        P1        O3              110.01(19)      1_555  .      1_555  N
  O1        P1        O3              110.01(19)      1_555  .     -4_556  N
  O2        P1        O3              108.11(19)      1_555  .      1_555  N
  O2        P1        O3              108.11(19)      1_555  .     -4_556  N
  O3        P1        O3              108.22(28)      1_555  .     -4_556  N
  Ca1       O1        Ca1              91.41(18)      1_555  .     -2_665  N
  Ca1       O1        Ca2             102.64(13)      1_555  .      5_555  N
  Ca1       O1        P1              129.05(13)      1_555  .      1_555  N
  Ca1       O1        Ca2             102.64(13)     -2_665  .      5_555  N
  Ca1       O1        P1              129.03(13)     -2_665  .      1_555  N
  Ca2       O1        P1               97.32(23)      5_555  .      1_555  N
  Ca1       O2        Ca1              90.25(20)      2_555  .     -1_665  N
  Ca1       O2        Ca2             113.92(14)      2_555  .      3_665  N
  Ca1       O2        P1              104.48(20)      2_555  .      1_555  N
  Ca1       O2        Ca2             113.94(14)     -1_665  .      3_665  N
  Ca1       O2        P1              104.47(20)     -1_665  .      1_555  N
  Ca2       O2        P1              124.16(31)      3_665  .      1_555  N
  Ca1       O3        Ca2              98.87(11)     -1_665  .      1_555  N
  Ca1       O3        Ca2             100.05(13)     -1_665  .      6_554  N
  Ca1       O3        P1               89.74(16)     -1_665  .      1_555  N
  Ca2       O3        Ca2             117.79(16)      1_555  .      6_554  N
  Ca2       O3        P1               95.49(16)      1_555  .      1_555  N
  Ca2       O3        P1              142.90(22)      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_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_556  N
  Ca2       F1        Cl1                   90.0      5_555  .      1_555  N
  Ca2       F1        Cl1                   90.0      5_555  .     -2_556  N
  Cl1       F1        Cl1               179.9604      1_555  .     -2_556  N
  Ca2       Cl1       Ca2              114.1(16)      1_555  .      3_555  N
  Ca2       Cl1       Ca2              114.1(16)      1_555  .      5_555  N
  Ca2       Cl1       F1                75.6(20)      1_555  .      1_555  N
  Ca2       Cl1       Cl1              104.4(20)      1_555  .     -1_556  N
  Ca2       Cl1       Cl1               75.6(20)      1_555  .     -2_556  N
  Ca2       Cl1       Ca2              114.1(16)      3_555  .      5_555  N
  Ca2       Cl1       F1                75.6(20)      3_555  .      1_555  N
  Ca2       Cl1       Cl1              104.4(20)      3_555  .     -1_556  N
  Ca2       Cl1       Cl1               75.6(20)      3_555  .     -2_556  N
  Ca2       Cl1       F1                75.6(20)      5_555  .      1_555  N
  Ca2       Cl1       Cl1              104.4(20)      5_555  .     -1_556  N
  Ca2       Cl1       Cl1               75.6(20)      5_555  .     -2_556  N
  F1        Cl1       Cl1                  180.0      1_555  .     -1_556  N
  F1        Cl1       Cl1                    0.0      1_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          1.87    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         0.13    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              0.0611
_pd_proc_ls_prof_wR_factor             0.0846
_pd_proc_ls_prof_wR_expected           0.0845
_refine_ls_R_Fsqd_factor               0.13621

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  4 terms.
 Shifted Chebyshev function of 1st kind
      1:    110.705     2:   -115.151     3:    62.1266     4:   -20.8505    
;

_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)   =   14.620 #2(GV)   =  -22.864 #3(GW)   =   21.598
 #4(LX)   =    2.948 #5(LY)   =    4.333 #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                 2010-01-22T09:55:44
_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              5.00863
_pd_proc_2theta_range_max              124.99863
_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
  748.0     0.0         359.78119   .
  781.0     0.0         359.67358   .
  752.0     0.0         359.56601   .
  716.0     0.0         359.45850   .
  728.0     0.0         359.35101   .
  693.0     0.0         359.24350   .
  707.0     0.0         359.13608   .
  759.0     0.0         359.02863   .
  744.0     0.0         358.92123   .
  743.0     0.0         358.81378   .
  732.0     0.0         358.70645   .
  781.0     0.0         358.59912   .
  769.0     0.0         358.49182   .
  798.0     0.0         358.38452   .
  786.0     0.0         358.27725   .
  728.0     0.0         358.17001   .
  755.0     0.0         358.06281   .
  778.0     0.0         357.95560   .
  732.0     0.0         357.84842   .
  819.0     0.0         357.74130   .
  788.0     0.0         357.63416   .
  734.0     0.0         357.52704   .
  796.0     0.0         357.41998   .
  766.0     0.0         357.31296   .
  789.0     0.0         357.20587   .
  809.0     0.0         357.09888   .
  790.0     0.0         356.99191   .
  781.0     0.0         356.88498   .
  794.0     0.0         356.77802   .
  766.0     0.0         356.67111   .
  704.0     0.0         356.56424   .
  749.0     0.0         356.45737   .
  728.0     0.0         356.35052   .
  782.0     0.0         356.24371   .
  746.0     0.0         356.13693   .
  768.0     0.0         356.03015   .
  773.0     0.0         355.92343   .
  745.0     0.0         355.81671   .
  735.0     0.0         355.71002   .
  781.0     0.0         355.60333   .
  785.0     0.0         355.49670   .
  733.0     0.0         355.39011   .
  785.0     0.0         355.28345   .
  744.0     0.0         355.17691   .
  734.0     0.0         355.07034   .
  738.0     0.0         354.96384   .
  801.0     0.0         354.85730   .
  758.0     0.0         354.75085   .
  741.0     0.0         354.64441   .
  747.0     0.0         354.53799   .
  765.0     0.0         354.43155   .
  740.0     0.0         354.32520   .
  759.0     0.0         354.21884   .
  765.0     0.0         354.11249   .
  773.0     0.0         354.00616   .
  775.0     0.0         353.89990   .
  715.0     0.0         353.79367   .
  792.0     0.0         353.68738   .
  697.0     0.0         353.58115   .
  742.0     0.0         353.47498   .
  751.0     0.0         353.36884   .
  740.0     0.0         353.26266   .
  803.0     0.0         353.15656   .
  813.0     0.0         353.05045   .
  810.0     0.0         352.94440   .
  771.0     0.0         352.83832   .
  743.0     0.0         352.73233   .
  733.0     0.0         352.62631   .
  712.0     0.0         352.52036   .
  698.0     0.0         352.41437   .
  743.0     0.0         352.30844   .
  745.0     0.0         352.20255   .
  741.0     0.0         352.09665   .
  787.0     0.0         351.99081   .
  792.0     0.0         351.88498   .
  740.0     0.0         351.77917   .
  801.0     0.0         351.67334   .
  745.0     0.0         351.56760   .
  758.0     0.0         351.46188   .
  727.0     0.0         351.35617   .
  733.0     0.0         351.25046   .
  771.0     0.0         351.14478   .
  744.0     0.0         351.03918   .
  783.0     0.0         350.93350   .
  763.0     0.0         350.82794   .
  756.0     0.0         350.72235   .
  732.0     0.0         350.61682   .
  739.0     0.0         350.51126   .
  763.0     0.0         350.40576   .
  710.0     0.0         350.30032   .
  730.0     0.0         350.19485   .
  750.0     0.0         350.08942   .
  724.0     0.0         349.98401   .
  774.0     0.0         349.87863   .
  779.0     0.0         349.77328   .
  729.0     0.0         349.66791   .
  747.0     0.0         349.56262   .
  712.0     0.0         349.45734   .
  743.0     0.0         349.35205   .
  761.0     0.0         349.24683   .
  790.0     0.0         349.14160   .
  753.0     0.0         349.03644   .
  724.0     0.0         348.93124   .
  719.0     0.0         348.82608   .
  782.0     0.0         348.72098   .
  745.0     0.0         348.61591   .
  804.0     0.0         348.51080   .
  715.0     0.0         348.40576   .
  765.0     0.0         348.30072   .
  742.0     0.0         348.19571   .
  715.0     0.0         348.09073   .
  708.0     0.0         347.98578   .
  720.0     0.0         347.88086   .
  692.0     0.0         347.77594   .
  733.0     0.0         347.67105   .
  741.0     0.0         347.56622   .
  786.0     0.0         347.46136   .
  710.0     0.0         347.35654   .
  700.0     0.0         347.25177   .
  713.0     0.0         347.14700   .
  739.0     0.0         347.04227   .
  759.0     0.0         346.93753   .
  777.0     0.0         346.83282   .
  714.0     0.0         346.72815   .
  754.0     0.0         346.62350   .
  696.0     0.0         346.51889   .
  738.0     0.0         346.41428   .
  703.0     0.0         346.30972   .
  731.0     0.0         346.20514   .
  705.0     0.0         346.10062   .
  739.0     0.0         345.99612   .
  686.0     0.0         345.89163   .
  698.0     0.0         345.78717   .
  725.0     0.0         345.68271   .
  748.0     0.0         345.57834   .
  726.0     0.0         345.47391   .
  710.0     0.0         345.36954   .
  720.0     0.0         345.26523   .
  717.0     0.0         345.16092   .
  736.0     0.0         345.05658   .
  714.0     0.0         344.95233   .
  709.0     0.0         344.84808   .
  719.0     0.0         344.74390   .
  728.0     0.0         344.63965   .
  711.0     0.0         344.53552   .
  718.0     0.0         344.43137   .
  711.0     0.0         344.32727   .
  724.0     0.0         344.22308   .
  758.0     0.0         344.11905   .
  700.0     0.0         344.01498   .
  757.0     0.0         343.91092   .
  725.0     0.0         343.80692   .
  665.0     0.0         343.70294   .
  744.0     0.0         343.59897   .
  699.0     0.0         343.49503   .
  728.0     0.0         343.39111   .
  704.0     0.0         343.28723   .
  691.0     0.0         343.18338   .
  706.0     0.0         343.07950   .
  689.0     0.0         342.97568   .
  721.0     0.0         342.87189   .
  684.0     0.0         342.76810   .
  735.0     0.0         342.66434   .
  718.0     0.0         342.56067   .
  726.0     0.0         342.45697   .
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  56.0      0.01786     38.93729    46.00948
  51.0      0.01961     38.92965    46.63580
  49.0      0.02041     38.92199    47.28201
  47.0      0.02128     38.91433    47.93301
  56.0      0.01786     38.90666    48.56897
  50.0      0.02000     38.89899    49.16553
  45.0      0.02222     38.89130    49.69468
  51.0      0.01961     38.88362    50.12735
  53.0      0.01887     38.87592    50.43708
  47.0      0.02128     38.86822    50.60437
  52.0      0.01923     38.86051    50.62059
  61.0      0.01639     38.85279    50.48957
  52.0      0.01923     38.84507    50.22726
  46.0      0.02174     38.83734    49.85752
  44.0      0.02273     38.82960    49.40822
  40.0      0.02500     38.82185    48.90688
  59.0      0.01695     38.81411    48.37763
  37.0      0.02703     38.80635    47.83961
  60.0      0.01667     38.79858    47.30642
  47.0      0.02128     38.79081    46.78661
  53.0      0.01887     38.78302    46.28444
  52.0      0.01923     38.77524    45.80115
  47.0      0.02128     38.76744    45.33612
  31.0      0.03226     38.75965    44.88825
  48.0      0.02083     38.75184    44.45690
  52.0      0.01923     38.74402    44.04246
  52.0      0.01923     38.73620    43.64639
  45.0      0.02222     38.72837    43.27076
  40.0      0.02500     38.72054    42.91776
  40.0      0.02500     38.71269    42.58921
  51.0      0.01961     38.70485    42.28623
  45.0      0.02222     38.69698    42.00922
  51.0      0.01961     38.68912    41.75780
  52.0      0.01923     38.68125    41.53116
  42.0      0.02381     38.67337    41.32802
  42.0      0.02381     38.66549    41.14691
  44.0      0.02273     38.65759    40.98625
  46.0      0.02174     38.64970    40.84444
  35.0      0.02857     38.64179    40.71989
  41.0      0.02439     38.63387    40.61111
  42.0      0.02381     38.62595    40.51667
  32.0      0.03125     38.61803    40.43526
  42.0      0.02381     38.61009    40.36568
  55.0      0.01818     38.60215    40.30681
  41.0      0.02439     38.59420    40.25769
  34.0      0.02941     38.58624    40.21743
  35.0      0.02857     38.57828    40.18532
  42.0      0.02381     38.57031    40.16072
  39.0      0.02564     38.56234    40.14315
  53.0      0.01887     38.55435    40.13221
  43.0      0.02326     38.54636    40.12770
  49.0      0.02041     38.53836    40.12949
  44.0      0.02273     38.53035    40.13763
  53.0      0.01887     38.52234    40.15232
  44.0      0.02273     38.51432    40.17392
  44.0      0.02273     38.50629    40.20295
  49.0      0.02041     38.49826    40.24015
  53.0      0.01887     38.49022    40.28651
  46.0      0.02174     38.48217    40.34315
  41.0      0.02439     38.47411    40.41157
  44.0      0.02273     38.46605    40.49340
  48.0      0.02083     38.45798    40.59067
  42.0      0.02381     38.44990    40.70559
  45.0      0.02222     38.44182    40.84064
  45.0      0.02222     38.43373    40.99849
  49.0      0.02041     38.42563    41.18200
  45.0      0.02222     38.41753    41.39414
  39.0      0.02564     38.40941    41.63783
  36.0      0.02778     38.40129    41.91590
  48.0      0.02083     38.39317    42.23099
  46.0      0.02174     38.38503    42.58525
  43.0      0.02326     38.37688    42.98034
  33.0      0.03030     38.36874    43.41713
  36.0      0.02778     38.36058    43.89549
  48.0      0.02083     38.35242    44.41402
  41.0      0.02439     38.34425    44.96975
  44.0      0.02273     38.33608    45.55755
  48.0      0.02083     38.32789    46.16987
  53.0      0.01887     38.31970    46.79592
  54.0      0.01852     38.31150    47.42126
  44.0      0.02273     38.30330    48.02753
  61.0      0.01639     38.29508    48.59257
  50.0      0.02000     38.28686    49.09177
  55.0      0.01818     38.27864    49.50037
  40.0      0.02500     38.27040    49.79690
  54.0      0.01852     38.26216    49.96715
  59.0      0.01695     38.25390    50.00722
  53.0      0.01887     38.24566    49.92487
  62.0      0.01613     38.23739    49.73849
  52.0      0.01923     38.22912    49.47393
  49.0      0.02041     38.22083    49.16082
  55.0      0.01818     38.21255    48.82894
  55.0      0.01818     38.20426    48.50572
  38.0      0.02632     38.19596    48.21485
  51.0      0.01961     38.18766    47.97597
  53.0      0.01887     38.17934    47.80465
  47.0      0.02128     38.17102    47.71286
  52.0      0.01923     38.16269    47.70928
  62.0      0.01613     38.15436    47.79967
  60.0      0.01667     38.14602    47.99042
  52.0      0.01923     38.13766    48.27459
  54.0      0.01852     38.12931    48.65291
  44.0      0.02273     38.12094    49.11933
  54.0      0.01852     38.11257    49.66436
  47.0      0.02128     38.10419    50.27419
  50.0      0.02000     38.09581    50.93024
  53.0      0.01887     38.08741    51.60833
  57.0      0.01754     38.07901    52.27831
  52.0      0.01923     38.07061    52.90440
  56.0      0.01786     38.06219    53.44667
  60.0      0.01667     38.05376    53.86430
  63.0      0.01587     38.04533    54.12034
  59.0      0.01695     38.03690    54.18739
  63.0      0.01587     38.02845    54.05232
  62.0      0.01613     38.02000    53.71857
  54.0      0.01852     38.01154    53.20520
  41.0      0.02439     38.00308    52.54283
  64.0      0.01562     37.99460    51.76811
  48.0      0.02083     37.98612    50.91852
  49.0      0.02041     37.97764    50.02848
  65.0      0.01538     37.96914    49.12719
  47.0      0.02128     37.96064    48.23798
  43.0      0.02326     37.95212    47.37865
  47.0      0.02128     37.94361    46.56210
  54.0      0.01852     37.93509    45.79725
  42.0      0.02381     37.92655    45.08984
  52.0      0.01923     37.91802    44.44314
  50.0      0.02000     37.90947    43.85835
  49.0      0.02041     37.90092    43.33526
  45.0      0.02222     37.89235    42.87237
  38.0      0.02632     37.88379    42.46744
  49.0      0.02041     37.87521    42.11749
  43.0      0.02326     37.86663    41.81923
  47.0      0.02128     37.85804    41.56919
  44.0      0.02273     37.84944    41.36378
  48.0      0.02083     37.84084    41.19957
  61.0      0.01639     37.83222    41.07324
  56.0      0.01786     37.82360    40.98170
  48.0      0.02083     37.81498    40.92207
  44.0      0.02273     37.80634    40.89175
  43.0      0.02326     37.79770    40.88825
  44.0      0.02273     37.78905    40.90239
  37.0      0.02703     37.78039    40.94557
  50.0      0.02000     37.77173    41.00855
  47.0      0.02128     37.76306    41.08869
  52.0      0.01923     37.75439    41.18301
  50.0      0.02000     37.74570    41.28799
  47.0      0.02128     37.73700    41.39932
  42.0      0.02381     37.72831    41.51190
  48.0      0.02083     37.71960    41.61934
  39.0      0.02564     37.71088    41.72729
  50.0      0.02000     37.70216    41.80524
  39.0      0.02564     37.69343    41.85840
  45.0      0.02222     37.68469    41.88190
  50.0      0.02000     37.67595    41.87328
  45.0      0.02222     37.66719    41.83293
  44.0      0.02273     37.65844    41.76410
  52.0      0.01923     37.64967    41.67224
  44.0      0.02273     37.64090    41.56408
  45.0      0.02222     37.63212    41.44666
  52.0      0.01923     37.62333    41.32654
  49.0      0.02041     37.61453    41.20937
  49.0      0.02041     37.60573    41.09961
  44.0      0.02273     37.59691    41.00063
  50.0      0.02000     37.58809    40.92135
  43.0      0.02326     37.57927    40.84965
  34.0      0.02941     37.57044    40.79261
  46.0      0.02174     37.56160    40.74971
  42.0      0.02381     37.55275    40.71970
  35.0      0.02857     37.54390    40.70058
  39.0      0.02564     37.53503    40.68955
  47.0      0.02128     37.52616    40.68545
  54.0      0.01852     37.51728    40.68042
  44.0      0.02273     37.50840    40.67303
  38.0      0.02632     37.49950    40.66032
  49.0      0.02041     37.49060    40.64041
  53.0      0.01887     37.48170    40.61275
  39.0      0.02564     37.47278    40.57824
  43.0      0.02326     37.46386    40.53901
  38.0      0.02632     37.45493    40.49805
  47.0      0.02128     37.44600    40.45879
  44.0      0.02273     37.43705    40.42474
  51.0      0.01961     37.42809    40.39923
  58.0      0.01724     37.41914    40.38549
  57.0      0.01754     37.41017    40.38646
  49.0      0.02041     37.40119    40.40504
  35.0      0.02857     37.39221    40.44403
  46.0      0.02174     37.38322    40.50637
  47.0      0.02128     37.37423    40.59507
  51.0      0.01961     37.36522    40.71336
  50.0      0.02000     37.35621    40.86462
  41.0      0.02439     37.34719    41.05261
  46.0      0.02174     37.33816    41.28994
  37.0      0.02703     37.32913    41.56310
  50.0      0.02000     37.32009    41.88499
  43.0      0.02326     37.31104    42.25970
  49.0      0.02041     37.30198    42.70393
  40.0      0.02500     37.29292    43.19615
  36.0      0.02778     37.28385    43.75205
  44.0      0.02273     37.27477    44.37389
  57.0      0.01754     37.26568    45.06280
  55.0      0.01818     37.25659    45.81823
  56.0      0.01786     37.24749    46.63757
  46.0      0.02174     37.23837    47.51552
  48.0      0.02083     37.22926    48.44375
  64.0      0.01562     37.22013    49.41037
  55.0      0.01818     37.21100    50.39993
  61.0      0.01639     37.20186    51.39363
  60.0      0.01667     37.19272    52.36986
  47.0      0.02128     37.18357    53.30614
  57.0      0.01754     37.17440    54.17830
  50.0      0.02000     37.16523    54.96202
  51.0      0.01961     37.15606    55.63252
  59.0      0.01695     37.14687    56.16430
  48.0      0.02083     37.13767    56.53181
  58.0      0.01724     37.12848    56.71139
  58.0      0.01724     37.11927    56.68472
  68.0      0.01471     37.11006    56.44302
  59.0      0.01695     37.10083    55.99031
  58.0      0.01724     37.09161    55.34419
  56.0      0.01786     37.08237    54.53399
  61.0      0.01639     37.07312    53.59660
  59.0      0.01695     37.06387    52.57152
  43.0      0.02326     37.05462    51.49657
  44.0      0.02273     37.04534    50.40499
  48.0      0.02083     37.03607    49.32414
  56.0      0.01786     37.02679    48.27519
  49.0      0.02041     37.01750    47.27373
  43.0      0.02326     37.00820    46.33053
  51.0      0.01961     36.99889    45.45244
  42.0      0.02381     36.98959    44.64331
  51.0      0.01961     36.98026    43.90443
  49.0      0.02041     36.97093    43.23524
  43.0      0.02326     36.96160    42.63372
  42.0      0.02381     36.95226    42.09681
  52.0      0.01923     36.94290    41.62059
  39.0      0.02564     36.93354    41.20070
  48.0      0.02083     36.92418    40.83245
  55.0      0.01818     36.91481    40.51109
  32.0      0.03125     36.90542    40.23190
  40.0      0.02500     36.89603    39.99043
  60.0      0.01667     36.88664    39.78252
  57.0      0.01754     36.87724    39.60436
  55.0      0.01818     36.86782    39.45266
  45.0      0.02222     36.85841    39.32454
  51.0      0.01961     36.84898    39.21761
  47.0      0.02128     36.83954    39.13002
  55.0      0.01818     36.83010    39.06026
  50.0     .            .           .
_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  279.042    248.134    180.00   8.11440  13.29 
   0   1   1 o  202.019    133.389     0.00    5.24983   7.91 
   1   1   0 o  217.384    109.094    180.00   4.68485   3.35 
   0   2   0 o  1091.188   762.857    180.00   4.05720  12.84 
   1   1   1 o  497.941    437.773     0.00    3.87322  10.45 
   0   2   1 o  126.469    147.199     0.00    3.49543   2.14 
   0   0   2 o  18030.617  19389.271  180.00   3.44247  49.98 
   0   1   2 o  1142.441   1203.348   180.00   3.16908  16.54 
   2   1   0 o  189.184    187.461    180.00   3.06696   1.39 
   1   2   0 o  3095.806   3070.200   180.00   3.06696  20.61 
   2   1   1 o  3927.787   3978.694   180.00   2.80156  42.65 
   1   2   1 o  9263.366   9382.723   180.00   2.80156  100.00
   1   1   2 o  5069.211   5260.498    0.00    2.77407  54.93 
   0   3   0 o  16420.225  16738.361   0.00    2.70480  82.06 
   0   2   2 o  4062.167   3887.190   180.00   2.62492  37.17 
   0   3   1 o  1030.135   741.976     0.00    2.51750   8.44 
   2   2   0 o  321.582    106.643     0.00    2.34243   1.14 
   2   1   2 o  244.315    207.183     0.00    2.28996   1.56 
   1   2   2 o  1303.782   1100.983   180.00   2.28996   8.55 
   3   1   0 o  8654.727   7955.449    0.00    2.25053  27.60 
   1   3   0 o  2175.223   1995.047   180.00   2.25053   7.11 
   2   2   1 o  758.087    655.049    180.00   2.21759   4.92 
   0   1   3 o  75.980     70.246      0.00    2.20835   0.45 
   3   1   1 o  1110.355   860.804     0.00    2.13915   6.56 
   1   3   1 o  710.189    559.209    180.00   2.13915   3.97 
   0   3   2 o  481.882    350.601     0.00    2.12683   2.66 
   1   1   3 o  1539.383   1287.645    0.00    2.06097   8.11 
   0   4   0 o  1153.749   750.414     0.00    2.02860   3.01 
   0   2   3 o  1379.820   1145.299    0.00    1.99755   6.73 
   0   4   1 o  52.702     43.942      0.00    1.94589   0.28 
   2   2   2 o  8450.757   8179.235    0.00    1.93661  39.98 
   1   3   2 o  1909.065   1814.040   180.00   1.88370   8.33 
   3   1   2 o  2403.512   2282.721   180.00   1.88370  10.59 
   2   3   0 o   3.361      3.093     180.00   1.86157   0.02 
   3   2   0 o  2351.675   2285.996   180.00   1.86157   5.04 
   1   2   3 o  8197.194   8035.053    0.00    1.83749  34.27 
   2   1   3 o  3381.900   3314.476    0.00    1.83749  14.25 
   2   3   1 o  2807.442   2787.540    0.00    1.79704  11.20 
   3   2   1 o  2792.573   2772.699    0.00    1.79704  11.19 
   1   4   0 o  4407.851   4157.793    0.00    1.77071   8.43 
   4   1   0 o  5590.823   5269.199    0.00    1.77071  10.84 
   0   3   3 o  448.152    481.745    180.00   1.74994   1.62 
   0   4   2 o  4535.407   4705.499   180.00   1.74772  17.17 
   0   0   4 o  33457.320  36674.44    0.00    1.72123  20.17 
   1   4   1 o  253.058    273.517     0.00    1.71490   0.91 
   4   1   1 o  94.580     102.507     0.00    1.71490   0.35 
   0   1   4 o  43.896     185.011    180.00   1.68377   0.17 
   2   2   3 o   5.414      7.407      0.00    1.63931   0.03 
   2   3   2 o  2678.497   3227.988   180.00   1.63748   8.63 
   3   2   2 o  99.279     119.855    180.00   1.63748   0.32 
   0   5   0 o  195.927    195.955     0.00    1.62288   0.34 
   1   1   4 o  119.984    173.851     0.00    1.61564   0.37 
   1   3   3 o  768.434    841.338    180.00   1.60685   2.33 
   3   1   3 o  561.582    616.752    180.00   1.60685   1.76 
   0   2   4 o -14.876     19.767     180.00   1.58454   0.00 
   0   5   1 o  769.127    795.129     0.00    1.57959   2.18 
   1   4   2 o  137.631    136.631     0.00    1.57461   0.46 
   4   1   2 o  48.508     48.215     180.00   1.57461   0.13 
   3   3   0 o  577.575    638.368     0.00    1.56162   0.84 
   4   2   0 o  4067.865   4373.467   180.00   1.53348   5.65 
   2   4   0 o  63.096     69.915     180.00   1.53348   0.13 
   3   3   1 o  1916.510   2038.185    0.00    1.52293   5.27 
   0   4   3 o   5.214      9.051     180.00   1.51993   0.02 
   2   1   4 o  1140.401   1151.487   180.00   1.50101   3.00 
   1   2   4 o  528.213    533.787    180.00   1.50101   1.51 
   2   4   1 o  235.994    233.202    180.00   1.49680   0.60 
   4   2   1 o  996.682    984.323    180.00   1.49680   2.64 
   0   5   2 o  5434.375   5644.818   180.00   1.46794  13.71 
   1   5   0 o  1101.726   1115.068   180.00   1.45739   1.41 
   5   1   0 o   2.204      2.286      0.00    1.45739   0.01 
   0   3   4 o  4175.770   3964.386    0.00    1.45214  10.37 
   3   2   3 o  222.027    228.037    180.00   1.44575   0.61 
   2   3   3 o  3112.587   3186.614   180.00   1.44575   7.49 
   1   5   1 o  3047.308   2987.832   180.00   1.42580   7.23 
   5   1   1 o  356.033    348.855    180.00   1.42580   0.87 
   3   3   2 o  691.630    715.155     0.00    1.42213   1.74 
   4   1   3 o  400.736    504.425    180.00   1.40193   0.91 
   1   4   3 o  390.454    490.971    180.00   1.40193   0.88 
   2   4   2 o  374.296    438.564     0.00    1.40078   0.83 
   4   2   2 o  136.826    161.674     0.00    1.40078   0.32 
   2   2   4 o  -1.737      0.065     180.00   1.38704   0.00 
   1   3   4 o   0.172     130.207    180.00   1.36721   0.03 
   3   1   4 o  22.160     222.810     0.00    1.36721   0.05 
   0   1   5 o  49.350     47.663      0.00    1.35758   0.10 
   0   6   0 o  222.829    408.122     0.00    1.35240   0.25 
   1   5   2 o  532.175    583.291     0.00    1.34207   1.08 
   5   1   2 o  852.046    934.551    180.00   1.34207   1.75 
   4   3   0 o   4.788      5.087      0.00    1.33400   0.00 
   3   4   0 o  446.290    473.939    180.00   1.33400   0.45 
   0   6   1 o   0.604     26.596     180.00   1.32704   0.00 
   0   5   3 o  134.240    198.522     0.00    1.32505   0.27 
   1   1   5 o  306.141    269.668     0.00    1.32110   0.59 
   0   4   4 o  328.056    330.035     0.00    1.31246   0.66 
   3   4   1 o  2949.649   2807.661    0.00    1.30964   5.70 
   4   3   1 o  90.185     85.895     180.00   1.30964   0.17 
   0   2   5 o  158.579    178.815     0.00    1.30394   0.30 
   2   5   0 o  3721.872   3735.761    0.00    1.29934   3.52 
   5   2   0 o  1110.984   1115.058    0.00    1.29934   1.03 
   3   3   3 o  288.227    139.007    180.00   1.29107   0.58 
   2   5   1 o  1243.181   1089.162   180.00   1.27681   2.30 
   5   2   1 o  476.703    415.407    180.00   1.27681   0.92 
   4   2   3 o  2476.465   2422.992    0.00    1.27504   4.53 
   2   4   3 o  187.058    183.101     0.00    1.27504   0.33 
   3   2   4 o  688.239    602.645    180.00   1.26380   1.26 
   2   3   4 o  92.293     80.702      0.00    1.26380   0.17 
   0   6   2 o  683.446    500.598     0.00    1.25875   1.30 
   2   1   5 o  1186.033   991.313    180.00   1.25619   2.15 
   1   2   5 o  2764.734   2313.520   180.00   1.25619   4.98 
   4   3   2 o  1948.293   1650.639   180.00   1.24387   3.37 
   3   4   2 o  16.275     12.563     180.00   1.24387   0.04 
   6   1   0 o  1170.194   998.242    180.00   1.23743   1.04 
   1   6   0 o  1923.190   1646.186   180.00   1.23743   1.68 
   4   1   4 o  3353.355   3022.575    0.00    1.23422   5.84 
   1   4   4 o  1986.695   1792.308    0.00    1.23422   3.43 
   5   1   3 o   7.711      5.465      0.00    1.23028   0.03 
   1   5   3 o  2660.981   2331.224    0.00    1.23028   4.60 
   0   3   5 o  156.696    127.573     0.00    1.22712   0.26 
   6   1   1 o  573.666    470.336    180.00   1.21792   0.95 
   1   6   1 o  464.070    377.354    180.00   1.21792   0.79 
   5   2   2 o  4599.863   3799.728    0.00    1.21563   7.72 
   2   5   2 o  779.007    640.758     0.00    1.21563   1.33 
   2   2   5 o  840.757    362.006    180.00   1.18707   1.31 
   0   5   4 o  1251.363   627.827     0.00    1.18079   1.95 
   3   1   5 o  386.192    290.861     0.00    1.17457   0.61 
   1   3   5 o  385.700    295.611    180.00   1.17457   0.58 
   4   4   0 o  3904.331   2655.872    0.00    1.17121   3.12 
   0   6   3 o  11.349      6.308     180.00   1.16514   0.02 
   1   6   2 o   9.156      5.364      0.00    1.16449   0.02 
   6   1   2 o  1025.216   648.990     0.00    1.16449   1.56 
   5   3   0 o  1336.786   828.902     0.00    1.15920   1.02 
   3   5   0 o  405.245    250.853     0.00    1.15920   0.31 
   0   7   0 o  183.126    113.487    180.00   1.15920   0.14 
   3   3   4 o  772.563    580.398     0.00    1.15655   1.18 
   4   4   1 o  947.921    825.891    180.00   1.15463   1.42 
   4   3   3 o   4.101      3.650      0.00    1.15332   0.01 
   3   4   3 o  3520.572   3166.217   180.00   1.15332   5.36 
   0   0   6 o  10215.677  8640.894   180.00   1.14749   2.56 
   4   2   4 o  1865.816   1569.544   180.00   1.14498   2.87 
   2   4   4 o  1171.570   985.171    180.00   1.14498   1.80 
   3   5   1 o  137.843    95.639     180.00   1.14311   0.21 
   5   3   1 o  25.753     17.720     180.00   1.14311   0.04 
   0   7   1 o  23.149     16.788     180.00   1.14311   0.03 
   0   4   5 o  134.800    41.872      0.00    1.13931   0.20 
   0   1   6 o  647.590    319.547    180.00   1.13619   0.97 
   5   2   3 o  542.959    326.695     0.00    1.13070   0.82 
   2   5   3 o  1573.513   964.886     0.00    1.13070   2.32 
   2   6   0 o  170.814    62.213     180.00   1.12527   0.12 
   6   2   0 o  556.268    189.158    180.00   1.12527   0.42 
   1   5   4 o  1777.554   1443.822   180.00   1.11225   2.62 
   5   1   4 o   1.690      0.542     180.00   1.11225   0.01 
   1   1   6 o  3393.425   2635.350    0.00    1.11454   5.01 
   2   6   1 o   0.889      0.882      0.00    1.11053   0.00 
   6   2   1 o  126.245    125.221    180.00   1.11053   0.19 
   4   4   2 o  446.796    377.756    180.00   1.10880   0.65 
   3   2   5 o  1579.697   1342.481    0.00    1.10704   2.31 
   2   3   5 o  815.203    691.332     0.00    1.10704   1.21 
   0   2   6 o  250.578    151.895    180.00   1.10418   0.36 
   5   3   2 o  2849.862   2434.049   180.00   1.09859   4.14 
   0   7   2 o  1018.079   871.611    180.00   1.09859   1.46 
   3   5   2 o  2843.918   2431.508   180.00   1.09859   4.11 
   6   1   3 o  787.288    449.215     0.00    1.08919   1.09 
   1   6   3 o   9.323      1.006      0.00    1.08919   0.03 
   1   4   5 o  163.278    61.219      0.00    1.08700   0.23 
   4   1   5 o  47.845     17.281      0.00    1.08700   0.07 
   1   7   0 o  231.192    158.748     0.00    1.07478   0.17 
   7   1   0 o  3895.090   2713.749    0.00    1.07478   2.77 
   1   2   6 o   8.353      5.508      0.00    1.07473   0.01 
   2   1   6 o  205.695    144.979    180.00   1.07473   0.29 
   6   2   2 o  109.647    75.518      0.00    1.06957   0.15 
   2   6   2 o  1272.231   877.633    180.00   1.06957   1.77 
   0   6   4 o  753.142    443.177     0.00    1.06342   1.03 
   1   7   1 o  170.607    60.117     180.00   1.06192   0.24 
   7   1   1 o   1.503      0.515      0.00    1.06192   0.00 
   0   3   6 o  96.256     43.006     180.00   1.05636   0.13 
   3   4   4 o  549.042    356.700    180.00   1.05440   0.75 
   4   3   4 o  58.680     38.860      0.00    1.05440   0.08 
   0   5   5 o  562.113    515.471     0.00    1.04997   0.76 
   4   4   3 o   0.347      0.061     180.00   1.04322   0.00 
   4   5   0 o  205.974    127.659     0.00    1.03894   0.14 
   5   4   0 o  45.408     27.851     180.00   1.03894   0.03 
   2   5   4 o  942.040    769.458     0.00    1.03704   1.30 
   5   2   4 o   3.212      2.528      0.00    1.03704   0.01 
   3   5   3 o  169.620    171.118     0.00    1.03470   0.24 
   5   3   3 o   1.339      1.351     180.00   1.03470   0.00 
   0   7   3 o  318.117    320.901    180.00   1.03470   0.44 
   3   3   5 o  1125.018   1060.008    0.00    1.03282   1.58 
   2   2   6 o  1878.341   1642.997    0.00    1.03049   2.64 
   4   5   1 o  430.584    363.783    180.00   1.02731   0.60 
   5   4   1 o  600.156    508.669     0.00    1.02731   0.82 
   1   7   2 o  1057.476   928.893     0.00    1.02594   1.48 
   7   1   2 o  284.970    250.867    180.00   1.02594   0.39 
   2   4   5 o  77.858     62.394     180.00   1.02455   0.10 
   4   2   5 o  332.050    262.406    180.00   1.02455   0.47 
   3   6   0 o  -0.421      0.170      0.00    1.02232   0.00 
   6   3   0 o  87.777     104.534    180.00   1.02232   0.06 
   3   1   6 o  1735.320   2089.335   180.00   1.02228   2.40 
   1   3   6 o   3.873      5.592     180.00   1.02228   0.01 
   0   8   0 o  1950.879   1480.630    0.00    1.01430   1.34 
   6   3   1 o  440.322    467.477     0.00    1.01123   0.62 
   3   6   1 o  1181.576   1254.377    0.00    1.01123   1.66 
   6   2   3 o  91.641     117.612     0.00    1.01035   0.13 
   2   6   3 o  220.424    280.090     0.00    1.01035   0.30 
   1   6   4 o  627.502    649.491    180.00   1.00473   0.90 
   6   1   4 o  1262.740   1306.133   180.00   1.00473   1.78 
   0   8   1 o  19.603     23.281     180.00   1.00347   0.03 
   1   5   5 o  1306.454   1216.254   180.00   1.00090   1.85 
   5   1   5 o  230.226    214.080    180.00   1.00090   0.33 
   0   4   6 o  779.350    934.919    180.00   0.99877   1.16 
   5   4   2 o  412.192    352.831    180.00   0.99463   0.58 
   4   5   2 o  422.268    360.708    180.00   0.99463   0.60 
   2   7   0 o  332.676    469.071    180.00   0.99133   0.26 
   7   2   0 o  291.850    407.848    180.00   0.99133   0.22 
   2   7   1 o  292.650    353.014     0.00    0.98121   0.44 
   7   2   1 o   2.437      3.324      0.00    0.98121   0.01 
   6   3   2 o  1040.489   1192.733    0.00    0.98002   1.53 
   3   6   2 o  752.278    861.973     0.00    0.98002   1.10 
   2   3   6 o  431.819    378.650    180.00   0.97682   0.61 
   3   2   6 o   5.587      4.956      0.00    0.97682   0.01 
   0   1   7 o   3.448      3.075     180.00   0.97642   0.01 
   1   7   3 o   1.295      1.589      0.00    0.97333   0.00 
   7   1   3 o  151.969    166.167    180.00   0.97333   0.21 
   0   8   2 o  2316.855   2674.855   180.00   0.97295   3.39 
   4   4   4 o  1919.672   2320.794    0.00    0.96830   2.86 
   0   6   5 o   0.002     13.778     180.00   0.96487   0.00 
   1   4   6 o  122.005    121.441     0.00    0.96297   0.18 
   4   1   6 o  21.389     21.294      0.00    0.96297   0.03 
   1   1   7 o   2.368      2.633      0.00    0.96258   0.01 
   3   5   4 o  284.721    304.594     0.00    0.96148   0.40 
   0   7   4 o  -0.010      0.023      0.00    0.96148   0.00 
   5   3   4 o  396.718    424.748     0.00    0.96148   0.57 
   4   3   5 o  31.938     42.705     180.00   0.95812   0.05 
   3   4   5 o  684.215    921.954     0.00    0.95812   1.00 
   0   2   7 o  -0.703     12.542      0.00    0.95588   0.00 
   7   2   2 o  -2.638     87.772     180.00   0.95262   0.00 
   2   7   2 o  -2.269      6.936      0.00    0.95262   0.00 
   8   1   0 o  -4.222      7.279      0.00    0.94972   0.00 
   1   8   0 o  -7.876     305.748     0.00    0.94972   0.00 
   5   4   3 o  207.785    254.652    180.00   0.94647   0.31 
   4   5   3 o  152.420    187.864     0.00    0.94647   0.23 
   5   2   5 o  116.637    181.477    180.00   0.94503   0.20 
   2   5   5 o  277.734    420.683    180.00   0.94503   0.43 
   6   2   4 o  395.011    466.578    180.00   0.94185   0.61 
   2   6   4 o   1.728      2.452      0.00    0.94185   0.01 
   8   1   1 o  14.118     55.765     180.00   0.94081   0.02 
   1   8   1 o  11.631     54.990     180.00   0.94081   0.02 
   5   5   0 o  1114.017   1227.662    0.00    0.93697   0.82 
   0   5   6 o  664.516    741.863    180.00   0.93694   1.03 
   1   2   7 o  966.464    1172.434    0.00    0.93658   1.47 
   2   1   7 o  485.921    590.858     0.00    0.93658   0.75 
   6   3   3 o  -0.031      0.120     180.00   0.93385   0.01 
   3   6   3 o  280.817    289.051    180.00   0.93385   0.44 
   6   4   0 o  210.796    353.581    180.00   0.93079   0.18 
   4   6   0 o  18.559     30.640      0.00    0.93079   0.02 
   5   5   1 o  305.139    266.816    180.00   0.92841   0.45 
   0   8   3 o  89.653     68.615      0.00    0.92773   0.13 
   3   3   6 o  425.348    566.210     0.00    0.92469   0.69 
   0   3   7 o  46.512     55.763     180.00   0.92435   0.07 
   4   6   1 o   6.998     10.884      0.00    0.92239   0.01 
   6   4   1 o  323.297    521.611     0.00    0.92239   0.52 
   1   6   5 o  88.458     250.394    180.00   0.92039   0.16 
   6   1   5 o  61.055     166.208    180.00   0.92039   0.10 
   2   4   6 o  42.412     56.058     180.00   0.91874   0.06 
   4   2   6 o  187.614    252.865     0.00    0.91874   0.29 
   1   8   2 o  22.711     31.232     180.00   0.91552   0.04 
   8   1   2 o  741.783    976.898    180.00   0.91552   1.20 
   3   7   0 o  617.105    854.880    180.00   0.91294   0.50 
   7   3   0 o  87.030     121.631    180.00   0.91294   0.07 
   1   7   4 o  50.266     70.671      0.00    0.91165   0.09 
   7   1   4 o  1411.023   1923.252    0.00    0.91165   2.31 
   7   2   3 o  60.030     77.767     180.00   0.91006   0.10 
   2   7   3 o  67.752     91.844     180.00   0.91006   0.13 
   2   2   7 o  103.930    56.346      0.00    0.90686   0.16 
   3   7   1 o  318.841    315.500     0.00    0.90502   0.53 
   7   3   1 o  191.969    189.949     0.00    0.90502   0.32 
   5   5   2 o  424.365    503.663     0.00    0.90408   0.69 
   0   9   0 o  746.600    667.438     0.00    0.90160   0.60 
   5   1   6 o  266.307    238.413    180.00   0.90157   0.42 
   1   5   6 o  16.798     14.912      0.00    0.90157   0.03 
   3   1   7 o  184.065    161.577    180.00   0.90125   0.29 
   1   3   7 o   1.509      1.300     180.00   0.90125   0.00 
   6   4   2 o  125.761    39.528     180.00   0.89852   0.18 
   4   6   2 o  91.133     25.199     180.00   0.89852   0.14 
   0   9   1 o  487.545    276.063     0.00    0.89397   0.76 
   4   4   5 o  910.523    574.346    180.00   0.89215   1.41 
   5   4   4 o  51.585      5.371     180.00   0.88947   0.08 
   4   5   4 o  26.798      2.825      0.00    0.88947   0.04 
   2   8   0 o  1198.471   497.390     0.00    0.88535   0.96 
   8   2   0 o  578.303    246.623     0.00    0.88535   0.46 
   0   7   5 o  156.457    57.594     180.00   0.88680   0.24 
   5   3   5 o  52.767     18.272     180.00   0.88680   0.08 
   3   5   5 o  73.862     25.596     180.00   0.88680   0.12 
   0   4   7 o  66.591     20.736     180.00   0.88502   0.11 
   7   3   2 o  167.374    15.443     180.00   0.88244   0.26 
   3   7   2 o  40.433      3.086      0.00    0.88244   0.06 
   3   6   4 o  67.735     20.237      0.00    0.87897   0.11 
   6   3   4 o   3.987      1.087     180.00   0.87897   0.01 
   2   8   1 o  531.094    273.176     0.00    0.87812   0.87 
   8   2   1 o  537.017    275.534     0.00    0.87812   0.89 
   1   8   3 o  69.165     35.418      0.00    0.87755   0.11 
   8   1   3 o  118.076    59.815     180.00   0.87755   0.19 
   0   6   6 o  787.941    489.138     0.00    0.87497   1.37 
   0   8   4 o  1176.450   745.292     0.00    0.87386   2.02 
   0   9   2 o  324.233    135.882     0.00    0.87218   0.55 
   2   6   5 o  44.009     18.595      0.00    0.87133   0.07 
   6   2   5 o  118.663    47.903     180.00   0.87133   0.20 
   4   3   6 o  383.259    246.505    180.00   0.86993   0.67 
   3   4   6 o  15.376      8.629     180.00   0.86993   0.03 
   3   2   7 o  351.120    229.887    180.00   0.86964   0.63 
   2   3   7 o  810.535    536.056    180.00   0.86964   1.42 
_reflns_number_total                   309
_reflns_limit_h_min                    0
_reflns_limit_h_max                    8
_reflns_limit_k_min                    0
_reflns_limit_k_max                    9
_reflns_limit_l_min                    0
_reflns_limit_l_max                    8
_reflns_d_resolution_high              0.870
_reflns_d_resolution_low               8.114
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
