data_APS-24_publ

_pd_block_id
  2010-01-22T09:52|APS-24|Matthias_Gottschalk|STOE_Stadi_P

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2010-01-22T09:52
_audit_author_name                     "Matthias Gottschalk"
_audit_update_record
; 2010-01-22T09:52  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                0.06
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           40
_refine_ls_goodness_of_fit_all         0.98
_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                         9.62727(12)
_cell_length_b                         9.62727
_cell_length_c                         6.77547(10)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           543.846(16)
_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       0.0026(5)    1.0        Uiso   0.0246(6)     4
Ca
Ca2     0.00309(31)  0.25830(24)  0.25         1.0        Uiso   0.0245(5)     6
P 
P1      0.37457(34)  0.4066(4)    0.25         1.0        Uiso   0.0248(8)     6
O 
O1      0.4915(7)    0.3406(7)    0.25         1.0        Uiso   0.0231(20)    6
O 
O2      0.4652(7)    0.5933(7)    0.25         1.0        Uiso   0.0205(20)    6
O 
O3      0.2659(4)    0.3521(5)    0.0679(5)    1.0        Uiso   0.0150(13)   12
F 
F1      0.0          0.0          0.25         0.090(12)  Uiso   0.03(4)       2
Cl
Cl1     0.0          0.0          0.4416(9)    0.455(6)   Uiso   0.0299(24)    4
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ca5 Cl0.91 F0.09 O12 P3"
_chemical_formula_weight               519.28
_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               3.423(7)  .     -2_664  N
  Ca1       Ca1               3.352(7)  .     -2_665  N
  Ca1       Ca2             4.0195(27)  .      1_655  N
  Ca1       Ca2             3.9989(23)  .      2_654  N
  Ca1       Ca2             4.0204(27)  .      3_665  N
  Ca1       Ca2             3.9995(23)  .      4_664  N
  Ca1       Ca2             4.0201(27)  .      5_555  N
  Ca1       Ca2             3.9998(23)  .      6_554  N
  Ca1       P1              3.6333(29)  .      1_555  N
  Ca1       P1              3.2168(29)  .      2_654  N
  Ca1       P1              3.6325(29)  .      3_655  N
  Ca1       P1              3.2176(29)  .      4_664  N
  Ca1       P1              3.6328(29)  .      5_665  N
  Ca1       P1              3.2171(29)  .      6_554  N
  Ca1       O1                2.404(4)  .      1_555  N
  Ca1       O1                2.403(4)  .      3_655  N
  Ca1       O1                2.403(4)  .      5_665  N
  Ca1       O2                2.437(4)  .      2_654  N
  Ca1       O2                2.437(4)  .      4_664  N
  Ca1       O2                2.436(4)  .      6_554  N
  Ca1       O3                2.803(4)  .     -1_665  N
  Ca1       O3                2.803(4)  .     -3_555  N
  Ca1       O3                2.803(4)  .     -5_655  N
  Ca2       Ca1             4.0195(27)  .      1_455  N
  Ca2       Ca1             3.9998(23)  .      2_555  N
  Ca2       Ca1             3.9995(23)  .     -1_665  N
  Ca2       Ca1             4.0204(27)  .     -2_565  N
  Ca2       Ca2             4.1937(11)  .      2_554  N
  Ca2       Ca2             4.1937(11)  .      2_555  N
  Ca2       Ca2             4.2816(33)  .      3_555  N
  Ca2       Ca2             4.2816(33)  .      5_555  N
  Ca2       Ca2             4.1937(11)  .      6_554  N
  Ca2       Ca2             4.1937(11)  .      6_555  N
  Ca2       P1                3.118(4)  .      1_555  N
  Ca2       P1              3.6363(11)  .      2_554  N
  Ca2       P1              3.6363(11)  .      2_555  N
  Ca2       P1                3.514(4)  .      3_555  N
  Ca2       P1                3.404(4)  .      5_565  N
  Ca2       O1                2.932(7)  .      3_555  N
  Ca2       O2                2.309(5)  .      5_565  N
  Ca2       O3                2.541(4)  .      1_555  N
  Ca2       O3                2.333(4)  .      2_555  N
  Ca2       O3                2.541(4)  .     -4_555  N
  Ca2       O3                2.333(4)  .     -5_555  N
  Ca2       F1              2.4720(19)  .      1_555  N
  Ca2       Cl1             2.7922(33)  .      1_555  N
  Ca2       Cl1               3.237(5)  .      2_554  N
  Ca2       Cl1               3.237(5)  .     -1_556  N
  Ca2       Cl1             2.7922(33)  .     -2_555  N
  P1        Ca1             3.6333(29)  .      1_555  N
  P1        Ca1             3.2171(29)  .      2_555  N
  P1        Ca1             3.2176(29)  .     -1_665  N
  P1        Ca1             3.6325(29)  .     -2_665  N
  P1        Ca2               3.118(4)  .      1_555  N
  P1        Ca2               3.404(4)  .      3_665  N
  P1        Ca2               3.514(4)  .      5_555  N
  P1        Ca2             3.6363(11)  .      6_554  N
  P1        Ca2             3.6363(11)  .      6_555  N
  P1        O1                1.545(7)  .      1_555  N
  P1        O2                1.557(6)  .      1_555  N
  P1        O3                1.531(4)  .      1_555  N
  P1        O3                1.531(4)  .     -4_555  N
  O1        Ca1               2.404(4)  .      1_555  N
  O1        Ca1               2.403(4)  .     -2_665  N
  O1        Ca2               2.932(7)  .      5_555  N
  O1        P1                1.545(7)  .      1_555  N
  O2        Ca1               2.436(4)  .      2_555  N
  O2        Ca1               2.437(4)  .     -1_665  N
  O2        Ca2               2.309(5)  .      3_665  N
  O2        P1                1.557(6)  .      1_555  N
  O3        Ca1               2.803(4)  .     -1_665  N
  O3        Ca2               2.541(4)  .      1_555  N
  O3        Ca2               2.333(4)  .      6_554  N
  O3        P1                1.531(4)  .      1_555  N
  F1        Ca2             2.4720(19)  .      1_555  N
  F1        Ca2             2.4720(19)  .      3_555  N
  F1        Ca2             2.4720(19)  .      5_555  N
  F1        Cl1               1.298(6)  .      1_555  N
  F1        Cl1               2.089(6)  .      2_554  N
  F1        Cl1               2.089(6)  .     -1_556  N
  F1        Cl1               1.298(6)  .     -2_555  N
  Cl1       Ca2             2.7922(33)  .      1_555  N
  Cl1       Ca2               3.237(5)  .      2_555  N
  Cl1       Ca2             2.7922(33)  .      3_555  N
  Cl1       Ca2               3.237(5)  .      4_555  N
  Cl1       Ca2             2.7922(33)  .      5_555  N
  Cl1       Ca2               3.237(5)  .      6_555  N
  Cl1       F1                1.298(6)  .      1_555  N
  Cl1       F1                2.089(6)  .      2_555  N
  Cl1       Cl1             3.38773(5)  .      2_554  N
  Cl1       Cl1             3.38773(5)  .      2_555  N
  Cl1       Cl1              0.791(13)  .     -1_556  N
  Cl1       Cl1              2.597(13)  .     -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                57.87(6)     -2_664  .      2_654  N
  Ca1       Ca1       P1                57.85(6)     -2_664  .      4_664  N
  Ca1       Ca1       P1                57.85(6)     -2_664  .      6_554  N
  Ca1       Ca1       O1              134.19(12)     -2_665  .      1_555  N
  Ca1       Ca1       O1              134.23(12)     -2_665  .      3_655  N
  Ca1       Ca1       O1              134.23(12)     -2_665  .      5_665  N
  Ca1       Ca1       O2               45.38(14)     -2_665  .      2_654  N
  Ca1       Ca1       O2               45.37(14)     -2_665  .      4_664  N
  Ca1       Ca1       O2               45.37(14)     -2_665  .      6_554  N
  Ca1       Ca1       O3               80.18(10)     -2_665  .     -1_665  N
  Ca1       Ca1       O3               80.18(10)     -2_665  .     -3_555  N
  Ca1       Ca1       O3               80.20(10)     -2_665  .     -5_655  N
  Ca1       Ca1       P1               122.16(6)     -2_665  .      2_654  N
  Ca1       Ca1       P1               122.13(6)     -2_665  .      4_664  N
  Ca1       Ca1       P1               122.14(6)     -2_665  .      6_554  N
  Ca1       Ca1       O1               45.77(12)     -2_666  .      1_555  N
  Ca1       Ca1       O1               45.78(12)     -2_666  .      3_655  N
  Ca1       Ca1       O1               45.79(12)     -2_666  .      5_665  N
  Ca1       Ca1       O2              134.64(14)     -2_666  .      2_654  N
  Ca1       Ca1       O2              134.60(14)     -2_666  .      4_664  N
  Ca1       Ca1       O2              134.63(14)     -2_666  .      6_554  N
  Ca1       Ca1       O3               99.81(10)     -2_666  .     -1_665  N
  Ca1       Ca1       O3               99.80(10)     -2_666  .     -3_555  N
  Ca1       Ca1       O3               99.83(10)     -2_666  .     -5_655  N
  P1        Ca1       P1                94.32(9)      2_654  .      4_664  N
  P1        Ca1       P1                94.33(9)      2_654  .      6_554  N
  P1        Ca1       O1              165.93(15)      2_654  .      1_555  N
  P1        Ca1       O1               99.00(13)      2_654  .      3_655  N
  P1        Ca1       O1               89.27(13)      2_654  .      5_665  N
  P1        Ca1       O2               27.85(13)      2_654  .      2_654  N
  P1        Ca1       O2               99.14(17)      2_654  .      4_664  N
  P1        Ca1       O2               66.69(15)      2_654  .      6_554  N
  P1        Ca1       O3               93.93(11)      2_654  .     -1_665  N
  P1        Ca1       O3              122.62(12)      2_654  .     -3_555  N
  P1        Ca1       O3                28.41(8)      2_654  .     -5_655  N
  P1        Ca1       P1                94.32(9)      4_664  .      6_554  N
  P1        Ca1       O1               89.24(13)      4_664  .      1_555  N
  P1        Ca1       O1              165.91(15)      4_664  .      3_655  N
  P1        Ca1       O1               98.97(13)      4_664  .      5_665  N
  P1        Ca1       O2               66.67(15)      4_664  .      2_654  N
  P1        Ca1       O2               27.84(13)      4_664  .      4_664  N
  P1        Ca1       O2               99.13(17)      4_664  .      6_554  N
  P1        Ca1       O3                28.41(8)      4_664  .     -1_665  N
  P1        Ca1       O3               93.92(11)      4_664  .     -3_555  N
  P1        Ca1       O3              122.62(12)      4_664  .     -5_655  N
  P1        Ca1       O1               98.98(13)      6_554  .      1_555  N
  P1        Ca1       O1               89.27(13)      6_554  .      3_655  N
  P1        Ca1       O1              165.94(15)      6_554  .      5_665  N
  P1        Ca1       O2               99.14(17)      6_554  .      2_654  N
  P1        Ca1       O2               66.68(15)      6_554  .      4_664  N
  P1        Ca1       O2               27.84(13)      6_554  .      6_554  N
  P1        Ca1       O3              122.60(12)      6_554  .     -1_665  N
  P1        Ca1       O3                28.41(8)      6_554  .     -3_555  N
  P1        Ca1       O3               93.94(11)      6_554  .     -5_655  N
  O1        Ca1       O1               76.73(18)      1_555  .      3_655  N
  O1        Ca1       O1               76.72(18)      1_555  .      5_665  N
  O1        Ca1       O2              150.76(19)      1_555  .      2_654  N
  O1        Ca1       O2               90.36(13)      1_555  .      4_664  N
  O1        Ca1       O2              126.18(18)      1_555  .      6_554  N
  O1        Ca1       O3               82.77(16)      1_555  .     -1_665  N
  O1        Ca1       O3               70.57(15)      1_555  .     -3_555  N
  O1        Ca1       O3              144.59(18)      1_555  .     -5_655  N
  O1        Ca1       O1               76.74(18)      3_655  .      5_665  N
  O1        Ca1       O2              126.21(18)      3_655  .      2_654  N
  O1        Ca1       O2              150.78(19)      3_655  .      4_664  N
  O1        Ca1       O2               90.39(13)      3_655  .      6_554  N
  O1        Ca1       O3              144.57(18)      3_655  .     -1_665  N
  O1        Ca1       O3               82.78(16)      3_655  .     -3_555  N
  O1        Ca1       O3               70.59(15)      3_655  .     -5_655  N
  O1        Ca1       O2               90.38(13)      5_665  .      2_654  N
  O1        Ca1       O2              126.17(18)      5_665  .      4_664  N
  O1        Ca1       O2              150.80(19)      5_665  .      6_554  N
  O1        Ca1       O3               70.56(15)      5_665  .     -1_665  N
  O1        Ca1       O3              144.57(18)      5_665  .     -3_555  N
  O1        Ca1       O3               82.79(16)      5_665  .     -5_655  N
  O2        Ca1       O2               76.10(21)      2_654  .      4_664  N
  O2        Ca1       O2               76.11(21)      2_654  .      6_554  N
  O2        Ca1       O3               68.14(15)      2_654  .     -1_665  N
  O2        Ca1       O3              124.97(19)      2_654  .     -3_555  N
  O2        Ca1       O3               55.95(14)      2_654  .     -5_655  N
  O2        Ca1       O2               76.10(21)      4_664  .      6_554  N
  O2        Ca1       O3               55.93(14)      4_664  .     -1_665  N
  O2        Ca1       O3               68.14(15)      4_664  .     -3_555  N
  O2        Ca1       O3              124.97(19)      4_664  .     -5_655  N
  O2        Ca1       O3              124.96(19)      6_554  .     -1_665  N
  O2        Ca1       O3               55.94(14)      6_554  .     -3_555  N
  O2        Ca1       O3               68.16(15)      6_554  .     -5_655  N
  O3        Ca1       O3               117.14(6)     -1_665  .     -3_555  N
  O3        Ca1       O3               117.16(6)     -1_665  .     -5_655  N
  O3        Ca1       O3               117.17(6)     -3_555  .     -5_655  N
  P1        Ca2       O2               69.80(19)      1_555  .      5_565  N
  P1        Ca2       O3                29.18(9)      1_555  .      1_555  N
  P1        Ca2       O3              109.98(11)      1_555  .      2_555  N
  P1        Ca2       O3                29.18(9)      1_555  .     -4_556  N
  P1        Ca2       O3              109.98(11)      1_555  .     -5_555  N
  P1        Ca2       F1                83.96(7)      1_555  .      1_555  N
  P1        Ca2       Cl1               84.65(6)      1_555  .      1_555  N
  P1        Ca2       Cl1               85.39(5)      1_555  .      2_554  N
  P1        Ca2       Cl1               85.39(5)      1_555  .     -1_556  N
  P1        Ca2       Cl1               84.65(6)      1_555  .     -2_556  N
  O2        Ca2       O3               74.81(17)      5_565  .      1_555  N
  O2        Ca2       O3               87.23(13)      5_565  .      2_555  N
  O2        Ca2       O3               74.81(17)      5_565  .     -4_556  N
  O2        Ca2       O3               87.23(13)      5_565  .     -5_555  N
  O2        Ca2       F1              153.76(20)      5_565  .      1_555  N
  O2        Ca2       Cl1             142.57(15)      5_565  .      1_555  N
  O2        Ca2       Cl1             133.24(11)      5_565  .      2_554  N
  O2        Ca2       Cl1             133.24(11)      5_565  .     -1_556  N
  O2        Ca2       Cl1             142.57(15)      5_565  .     -2_556  N
  O3        Ca2       O3              138.94(18)      1_555  .      2_555  N
  O3        Ca2       O3               58.11(18)      1_555  .     -4_556  N
  O3        Ca2       O3                81.81(7)      1_555  .     -5_555  N
  O3        Ca2       F1               82.32(10)      1_555  .      1_555  N
  O3        Ca2       Cl1              96.17(12)      1_555  .      1_555  N
  O3        Ca2       Cl1              65.44(10)      1_555  .      2_554  N
  O3        Ca2       Cl1             102.21(12)      1_555  .     -1_556  N
  O3        Ca2       Cl1              69.87(10)      1_555  .     -2_556  N
  O3        Ca2       O3                81.81(7)      2_555  .     -4_556  N
  O3        Ca2       O3              134.73(20)      2_555  .     -5_555  N
  O3        Ca2       F1              102.25(11)      2_555  .      1_555  N
  O3        Ca2       Cl1              76.03(16)      2_555  .      1_555  N
  O3        Ca2       Cl1             139.27(15)      2_555  .      2_554  N
  O3        Ca2       Cl1              64.29(12)      2_555  .     -1_556  N
  O3        Ca2       Cl1             128.10(16)      2_555  .     -2_556  N
  O3        Ca2       O3              138.94(18)     -4_556  .     -5_555  N
  O3        Ca2       F1               82.32(10)     -4_556  .      1_555  N
  O3        Ca2       Cl1              69.87(10)     -4_556  .      1_555  N
  O3        Ca2       Cl1             102.21(12)     -4_556  .      2_554  N
  O3        Ca2       Cl1              65.44(10)     -4_556  .     -1_556  N
  O3        Ca2       Cl1              96.17(12)     -4_556  .     -2_556  N
  O3        Ca2       F1              102.25(11)     -5_555  .      1_555  N
  O3        Ca2       Cl1             128.10(16)     -5_555  .      1_555  N
  O3        Ca2       Cl1              64.29(12)     -5_555  .      2_554  N
  O3        Ca2       Cl1             139.27(15)     -5_555  .     -1_556  N
  O3        Ca2       Cl1              76.03(16)     -5_555  .     -2_556  N
  F1        Ca2       Cl1              27.71(12)      1_555  .      1_555  N
  F1        Ca2       Cl1               40.20(9)      1_555  .      2_554  N
  F1        Ca2       Cl1               40.20(9)      1_555  .     -1_556  N
  F1        Ca2       Cl1              27.71(12)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1               67.92(5)      1_555  .      2_554  N
  Cl1       Ca2       Cl1              12.49(20)      1_555  .     -1_556  N
  Cl1       Ca2       Cl1              55.42(24)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1              80.41(18)      2_554  .     -1_556  N
  Cl1       Ca2       Cl1              12.49(20)      2_554  .     -2_556  N
  Cl1       Ca2       Cl1               67.92(5)     -1_556  .     -2_556  N
  Ca1       P1        Ca1              64.28(13)      2_555  .     -1_665  N
  Ca1       P1        Ca2               78.28(7)      2_555  .      1_555  N
  Ca1       P1        O1              135.97(17)      2_555  .      1_555  N
  Ca1       P1        O2               46.96(17)      2_555  .      1_555  N
  Ca1       P1        O3              111.52(21)      2_555  .      1_555  N
  Ca1       P1        O3               60.60(17)      2_555  .     -4_556  N
  Ca1       P1        Ca2               78.27(7)     -1_665  .      1_555  N
  Ca1       P1        O1              135.99(17)     -1_665  .      1_555  N
  Ca1       P1        O2               46.96(17)     -1_665  .      1_555  N
  Ca1       P1        O3               60.59(17)     -1_665  .      1_555  N
  Ca1       P1        O3              111.50(21)     -1_665  .     -4_556  N
  Ca2       P1        O1              135.76(26)      1_555  .      1_555  N
  Ca2       P1        O2              112.40(29)      1_555  .      1_555  N
  Ca2       P1        O3               54.00(18)      1_555  .      1_555  N
  Ca2       P1        O3               54.00(18)      1_555  .     -4_556  N
  O1        P1        O2                111.8(4)      1_555  .      1_555  N
  O1        P1        O3              111.87(23)      1_555  .      1_555  N
  O1        P1        O3              111.87(23)      1_555  .     -4_556  N
  O2        P1        O3              106.76(23)      1_555  .      1_555  N
  O2        P1        O3              106.76(23)      1_555  .     -4_556  N
  O3        P1        O3                107.4(4)      1_555  .     -4_556  N
  Ca1       O1        Ca1              88.44(24)      1_555  .     -2_665  N
  Ca1       O1        P1              132.71(16)      1_555  .      1_555  N
  Ca1       O1        P1              132.69(16)     -2_665  .      1_555  N
  Ca1       O2        Ca1              89.25(27)      2_555  .     -1_665  N
  Ca1       O2        Ca2             114.84(18)      2_555  .      3_665  N
  Ca1       O2        P1              105.20(23)      2_555  .      1_555  N
  Ca1       O2        Ca2             114.85(18)     -1_665  .      3_665  N
  Ca1       O2        P1              105.20(23)     -1_665  .      1_555  N
  Ca2       O2        P1                122.2(4)      3_665  .      1_555  N
  Ca1       O3        Ca2              96.78(13)     -1_665  .      1_555  N
  Ca1       O3        Ca2             102.62(16)     -1_665  .      6_554  N
  Ca1       O3        P1               91.00(21)     -1_665  .      1_555  N
  Ca2       O3        Ca2             118.66(19)      1_555  .      6_554  N
  Ca2       O3        P1               96.82(21)      1_555  .      1_555  N
  Ca2       O3        P1              139.51(25)      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               179.9657      1_555  .      2_554  N
  Cl1       F1        Cl1                    0.0      1_555  .     -1_556  N
  Cl1       F1        Cl1               179.9604      1_555  .     -2_556  N
  Cl1       F1        Cl1               179.9657      2_554  .     -1_556  N
  Cl1       F1        Cl1                    0.0      2_554  .     -2_556  N
  Cl1       F1        Cl1               179.9557     -1_556  .     -2_556  N
  Ca2       Cl1       Ca2               87.83(4)      1_555  .      2_555  N
  Ca2       Cl1       Ca2             100.12(15)      1_555  .      3_555  N
  Ca2       Cl1       Ca2             167.51(20)      1_555  .      4_555  N
  Ca2       Cl1       Ca2             100.12(15)      1_555  .      5_555  N
  Ca2       Cl1       Ca2               87.83(4)      1_555  .      6_555  N
  Ca2       Cl1       F1               62.29(12)      1_555  .      1_555  N
  Ca2       Cl1       F1              117.71(12)      1_555  .      2_555  N
  Ca2       Cl1       Cl1             117.71(12)      1_555  .     -1_556  N
  Ca2       Cl1       Cl1              62.29(12)      1_555  .     -2_556  N
  Ca2       Cl1       Ca2               87.83(4)      2_555  .      3_555  N
  Ca2       Cl1       Ca2              82.82(13)      2_555  .      4_555  N
  Ca2       Cl1       Ca2             167.51(20)      2_555  .      5_555  N
  Ca2       Cl1       Ca2              82.82(13)      2_555  .      6_555  N
  Ca2       Cl1       F1               130.20(9)      2_555  .      1_555  N
  Ca2       Cl1       F1                49.80(9)      2_555  .      2_555  N
  Ca2       Cl1       Cl1               49.80(9)      2_555  .     -1_556  N
  Ca2       Cl1       Cl1              130.20(9)      2_555  .     -2_556  N
  Ca2       Cl1       Ca2               87.83(4)      3_555  .      4_555  N
  Ca2       Cl1       Ca2             100.12(15)      3_555  .      5_555  N
  Ca2       Cl1       Ca2             167.51(20)      3_555  .      6_555  N
  Ca2       Cl1       F1               62.29(12)      3_555  .      1_555  N
  Ca2       Cl1       F1              117.71(12)      3_555  .      2_555  N
  Ca2       Cl1       Cl1             117.71(12)      3_555  .     -1_556  N
  Ca2       Cl1       Cl1              62.29(12)      3_555  .     -2_556  N
  Ca2       Cl1       Ca2               87.83(4)      4_555  .      5_555  N
  Ca2       Cl1       Ca2              82.82(13)      4_555  .      6_555  N
  Ca2       Cl1       F1               130.20(9)      4_555  .      1_555  N
  Ca2       Cl1       F1                49.80(9)      4_555  .      2_555  N
  Ca2       Cl1       Cl1               49.80(9)      4_555  .     -1_556  N
  Ca2       Cl1       Cl1              130.20(9)      4_555  .     -2_556  N
  Ca2       Cl1       Ca2               87.83(4)      5_555  .      6_555  N
  Ca2       Cl1       F1               62.29(12)      5_555  .      1_555  N
  Ca2       Cl1       F1              117.71(12)      5_555  .      2_555  N
  Ca2       Cl1       Cl1             117.71(12)      5_555  .     -1_556  N
  Ca2       Cl1       Cl1              62.29(12)      5_555  .     -2_556  N
  Ca2       Cl1       F1               130.20(9)      6_555  .      1_555  N
  Ca2       Cl1       F1                49.80(9)      6_555  .      2_555  N
  Ca2       Cl1       Cl1               49.80(9)      6_555  .     -1_556  N
  Ca2       Cl1       Cl1              130.20(9)      6_555  .     -2_556  N
  F1        Cl1       F1                179.9657      1_555  .      2_555  N
  F1        Cl1       Cl1               179.9406      1_555  .     -1_556  N
  F1        Cl1       Cl1                 0.0198      1_555  .     -2_556  N
  F1        Cl1       Cl1                 0.0198      2_555  .     -1_556  N
  F1        Cl1       Cl1                  180.0      2_555  .     -2_556  N
  Cl1       Cl1       Cl1               179.9657     -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          0.18    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         1.82    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              0.0507
_pd_proc_ls_prof_wR_factor             0.0700
_pd_proc_ls_prof_wR_expected           0.0718
_refine_ls_R_Fsqd_factor               0.15523

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  4 terms.
 Shifted Chebyshev function of 1st kind
      1:    164.301     2:   -168.765     3:    92.8464     4:   -31.9772    
;

_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)   =   33.797 #2(GV)   =  -64.219 #3(GW)   =   44.336
 #4(LX)   =    0.776 #5(LY)   =   12.637 #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                 2010-01-22T09:52:50
_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              4.99479
_pd_proc_2theta_range_max              124.98479
_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
  1251.0    0.0         517.91241   .
  1283.0    0.0         517.75574   .
  1385.0    0.0         517.59912   .
  1290.0    0.0         517.44250   .
  1262.0    0.0         517.28589   .
  1279.0    0.0         517.12946   .
  1248.0    0.0         516.97290   .
  1249.0    0.0         516.81647   .
  1230.0    0.0         516.66010   .
  1256.0    0.0         516.50366   .
  1306.0    0.0         516.34729   .
  1301.0    0.0         516.19098   .
  1252.0    0.0         516.03473   .
  1248.0    0.0         515.87848   .
  1250.0    0.0         515.72223   .
  1287.0    0.0         515.56610   .
  1254.0    0.0         515.40997   .
  1259.0    0.0         515.25385   .
  1238.0    0.0         515.09784   .
  1350.0    0.0         514.94177   .
  1314.0    0.0         514.78577   .
  1300.0    0.0         514.62982   .
  1276.0    0.0         514.47394   .
  1252.0    0.0         514.31799   .
  1238.0    0.0         514.16217   .
  1256.0    0.0         514.00635   .
  1255.0    0.0         513.85059   .
  1277.0    0.0         513.69482   .
  1291.0    0.0         513.53912   .
  1245.0    0.0         513.38342   .
  1275.0    0.0         513.22778   .
  1339.0    0.0         513.07220   .
  1294.0    0.0         512.91663   .
  1298.0    0.0         512.76105   .
  1196.0    0.0         512.60559   .
  1203.0    0.0         512.45013   .
  1281.0    0.0         512.29468   .
  1264.0    0.0         512.13928   .
  1254.0    0.0         511.98395   .
  1268.0    0.0         511.82861   .
  1241.0    0.0         511.67334   .
  1253.0    0.0         511.51807   .
  1232.0    0.0         511.36279   .
  1216.0    0.0         511.20767   .
  1247.0    0.0         511.05252   .
  1304.0    0.0         510.89740   .
  1192.0    0.0         510.74228   .
  1209.0    0.0         510.58731   .
  1190.0    0.0         510.43225   .
  1203.0    0.0         510.27725   .
  1255.0    0.0         510.12241   .
  1217.0    0.0         509.96747   .
  1181.0    0.0         509.81259   .
  1317.0    0.0         509.65781   .
  1288.0    0.0         509.50296   .
  1260.0    0.0         509.34821   .
  1255.0    0.0         509.19354   .
  1269.0    0.0         509.03882   .
  1246.0    0.0         508.88416   .
  1228.0    0.0         508.72958   .
  1241.0    0.0         508.57498   .
  1170.0    0.0         508.42041   .
  1243.0    0.0         508.26596   .
  1159.0    0.0         508.11145   .
  1215.0    0.0         507.95697   .
  1253.0    0.0         507.80255   .
  1207.0    0.0         507.64825   .
  1164.0    0.0         507.49390   .
  1243.0    0.0         507.33957   .
  1230.0    0.0         507.18533   .
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  80.0      0.01250     60.94982    62.18497
  63.0      0.01587     60.93909    62.16653
  65.0      0.01538     60.92836    62.14912
  66.0      0.01515     60.91763    62.13268
  59.0      0.01695     60.90687    62.11715
  75.0      0.01333     60.89611    62.10255
  77.0      0.01299     60.88535    62.08879
  69.0      0.01449     60.87457    62.07586
  68.0      0.01471     60.86376    62.06378
  69.0      0.01449     60.85296    62.05250
  63.0      0.01587     60.84215    62.04202
  62.0      0.01613     60.83133    62.03230
  62.0      0.01613     60.82049    62.02334
  65.0      0.01538     60.80966    62.01517
  65.0      0.01538     60.79880    62.00775
  72.0      0.01389     60.78793    62.00107
  72.0      0.01389     60.77706    61.99520
  63.0      0.01587     60.76618    61.99006
  62.0      0.01613     60.75528    61.98572
  57.0      0.01754     60.74437    61.98211
  60.0      0.01667     60.73346    61.97933
  62.0      0.01613     60.72253    61.97739
  58.0      0.01724     60.71159    61.97624
  59.0      0.01695     60.70064    61.97597
  63.0      0.01587     60.68968    61.97655
  75.0      0.01333     60.67871    61.97804
  68.0      0.01471     60.66774    61.98046
  59.0      0.01695     60.65674    61.97863
  67.0      0.01493     60.64575    61.98307
  69.0      0.01449     60.63474    61.98853
  59.0      0.01695     60.62372    61.99512
  89.0      0.01124     60.61269    62.00282
  71.0      0.01408     60.60165    62.01173
  69.0      0.01449     60.59059    62.02192
  60.0      0.01667     60.57952    62.03340
  59.0      0.01695     60.56845    62.04629
  69.0      0.01449     60.55737    62.06065
  70.0      0.01429     60.54627    62.07655
  66.0      0.01515     60.53517    62.09407
  72.0      0.01389     60.52405    62.11330
  70.0      0.01429     60.51292    62.13430
  58.0      0.01724     60.50179    62.15719
  55.0      0.01818     60.49065    62.18208
  56.0      0.01786     60.47948    62.20903
  62.0      0.01613     60.46832    62.23817
  70.0      0.01429     60.45714    62.26960
  64.0      0.01562     60.44595    62.30343
  68.0      0.01471     60.43475    62.33976
  70.0      0.01429     60.42353    62.37871
  59.0      0.01695     60.41232    62.42036
  66.0      0.01515     60.40108    62.46481
  78.0      0.01282     60.38984    62.51217
  67.0      0.01493     60.37858    62.56250
  78.0      0.01282     60.36732    62.61585
  78.0      0.01282     60.35605    62.67228
  66.0      0.01515     60.34476    62.73180
  79.0      0.01266     60.33348    62.79445
  63.0      0.01587     60.32217    62.86020
  60.0      0.01667     60.31084    62.92908
  64.0      0.01562     60.29952    63.00114
  58.0      0.01724     60.28819    63.07649
  83.0      0.01205     60.27684    63.15525
  69.0      0.01449     60.26548    63.23771
  78.0      0.01282     60.25411    63.32429
  56.0      0.01786     60.24273    63.41543
  88.0      0.01136     60.23134    63.50480
  75.0      0.01333     60.21993    63.60723
  62.0      0.01613     60.20852    63.71663
  69.0      0.01449     60.19710    63.83385
  75.0      0.01333     60.18567    63.95990
  63.0      0.01587     60.17423    64.09586
  62.0      0.01613     60.16277    64.24276
  58.0      0.01724     60.15131    64.40165
  67.0      0.01493     60.13983    64.57359
  61.0      0.01639     60.12835    64.75961
  68.0      0.01471     60.11685    64.96062
  60.0      0.01667     60.10534    65.17757
  61.0      0.01639     60.09382    65.41129
  52.0      0.01923     60.08229    65.66256
  72.0      0.01389     60.07075    65.93198
  72.0      0.01389     60.05920    66.21998
  69.0      0.01449     60.04764    66.52692
  60.0      0.01667     60.03607    66.85292
  74.0      0.01351     60.02448    67.19801
  77.0      0.01299     60.01289    67.56214
  72.0      0.01389     60.00129    67.94524
  63.0      0.01587     59.98967    68.34733
  60.0      0.01667     59.97804    68.76881
  78.0      0.01282     59.96642    69.21026
  63.0      0.01587     59.95478    69.67286
  71.0      0.01408     59.94311    70.15822
  65.0      0.01538     59.93145    70.66839
  80.0      0.01250     59.91977    71.20575
  80.0      0.01250     59.90808    71.77283
  62.0      0.01613     59.89637    72.37207
  83.0      0.01205     59.88467    73.00547
  71.0      0.01408     59.87294    73.67438
  73.0      0.01370     59.86121    74.37926
  83.0      0.01205     59.84946    75.11928
  68.0      0.01471     59.83771    75.89206
  66.0      0.01515     59.82595    76.69347
  79.0      0.01266     59.81417    77.51723
  87.0      0.01149     59.80238    78.35471
  81.0      0.01235     59.79059    79.19461
  81.0      0.01235     59.77879    80.02303
  86.0      0.01163     59.76696    80.82331
  64.0      0.01562     59.75514    81.57643
  79.0      0.01266     59.74330    82.26162
  87.0      0.01149     59.73145    82.85730
  85.0      0.01176     59.71957    83.34260
  94.0      0.01064     59.70771    83.69874
  86.0      0.01163     59.69582    83.91077
  83.0      0.01205     59.68393    83.96908
  75.0      0.01333     59.67203    83.87028
  80.0      0.01250     59.66011    83.61759
  89.0      0.01124     59.64818    83.22060
  73.0      0.01370     59.63624    82.69406
  73.0      0.01370     59.62431    82.05656
  82.0      0.01220     59.61234    81.32890
  87.0      0.01149     59.60037    80.53236
  82.0      0.01220     59.58839    79.68908
  75.0      0.01333     59.57640    78.81504
  76.0      0.01316     59.56440    77.92823
  86.0      0.01163     59.55238    77.04281
  80.0      0.01250     59.54036    76.17030
  80.0      0.01250     59.52832    75.31980
  89.0      0.01124     59.51627    74.49846
  85.0      0.01176     59.50422    73.71165
  86.0      0.01163     59.49215    72.96324
  78.0      0.01282     59.48008    72.25605
  75.0      0.01333     59.46798    71.59205
  90.0      0.01111     59.45589    70.97249
  76.0      0.01316     59.44378    70.39810
  65.0      0.01538     59.43165    69.86928
  62.0      0.01613     59.41952    69.39271
  85.0      0.01176     59.40738    68.95476
  83.0      0.01205     59.39522    68.56161
  63.0      0.01587     59.38306    68.21261
  58.0      0.01724     59.37089    67.90686
  66.0      0.01515     59.35870    67.64339
  67.0      0.01493     59.34649    67.42117
  63.0      0.01587     59.33428    67.23895
  59.0      0.01695     59.32207    67.09557
  55.0      0.01818     59.30983    66.98970
  59.0      0.01695     59.29759    66.92002
  63.0      0.01587     59.28535    66.88522
  59.0      0.01695     59.27308    66.88384
  67.0      0.01493     59.26080    66.91440
  72.0      0.01389     59.24852    66.97533
  74.0      0.01351     59.23622    67.06487
  64.0      0.01562     59.22391    67.18115
  60.0      0.01667     59.21160    67.32058
  75.0      0.01333     59.19926    67.48345
  78.0      0.01282     59.18693    67.66534
  58.0      0.01724     59.17458    67.86280
  64.0      0.01562     59.16220    68.07163
  80.0      0.01250     59.14984    68.28703
  79.0      0.01266     59.13745    68.50339
  70.0      0.01429     59.12505    68.71426
  77.0      0.01299     59.11264    68.91269
  72.0      0.01389     59.10024    69.09121
  67.0      0.01493     59.08781    69.24226
  82.0      0.01220     59.07536    69.35925
  75.0      0.01333     59.06292    69.43441
  89.0      0.01124     59.05046    69.46350
  79.0      0.01266     59.03798    69.44309
  79.0      0.01266     59.02550    69.37224
  84.0      0.01190     59.01301    69.25201
  78.0      0.01282     59.00050    69.08560
  55.0      0.01818     58.98798    68.87791
  66.0      0.01515     58.97546    68.63517
  68.0      0.01471     58.96292    68.36427
  71.0      0.01408     58.95037    68.07235
  58.0      0.01724     58.93780    67.76642
  78.0      0.01282     58.92524    67.45285
  74.0      0.01351     58.91265    67.13737
  73.0      0.01370     58.90006    66.82452
  60.0      0.01667     58.88745    66.51917
  68.0      0.01471     58.87484    66.22429
  79.0      0.01266     58.86221    65.94248
  81.0      0.01235     58.84957    65.67590
  70.0      0.01429     58.83693    65.42610
  72.0      0.01389     58.82426    65.19424
  50.0      0.02000     58.81159    64.98126
  56.0      0.01786     58.79891    64.78775
  65.0      0.01538     58.78622    64.61421
  65.0      0.01538     58.77351    64.46088
  65.0      0.01538     58.76079    64.32802
  70.0      0.01429     58.74807    64.21572
  84.0      0.01190     58.73534    64.12408
  70.0      0.01429     58.72259    64.05321
  61.0      0.01639     58.70982    64.00312
  55.0      0.01818     58.69706    63.97387
  72.0      0.01389     58.68428    63.96555
  74.0      0.01351     58.67148    63.97820
  77.0      0.01299     58.65868    64.01195
  71.0      0.01408     58.64586    64.06694
  64.0      0.01562     58.63303    64.14326
  63.0      0.01587     58.62019    64.23083
  66.0      0.01515     58.60735    64.35038
  67.0      0.01493     58.59448    64.49171
  75.0      0.01333     58.58161    64.65493
  61.0      0.01639     58.56873    64.84016
  69.0      0.01449     58.55584    65.04734
  71.0      0.01408     58.54293    65.27635
  73.0      0.01370     58.53001    65.52716
  67.0      0.01493     58.51710    65.79891
  82.0      0.01220     58.50415    66.09110
  57.0      0.01754     58.49120    66.40267
  69.0      0.01449     58.47824    66.73221
  50.0      0.02000     58.46527    67.07771
  78.0      0.01282     58.45229    67.43665
  69.0      0.01449     58.43929    67.80573
  69.0      0.01449     58.42629    68.18090
  80.0      0.01250     58.41327    68.55305
  68.0      0.01471     58.40024    68.92495
  71.0      0.01408     58.38720    69.28600
  67.0      0.01493     58.37415    69.62926
  69.0      0.01449     58.36109    69.94738
  74.0      0.01351     58.34801    70.23434
  73.0      0.01370     58.33494    70.48387
  78.0      0.01282     58.32185    70.69141
  69.0      0.01449     58.30873    70.85430
  75.0      0.01333     58.29561    70.97196
  73.0      0.01370     58.28249    71.04616
  77.0      0.01299     58.26934    71.08083
  59.0      0.01695     58.25620    71.08174
  57.0      0.01754     58.24302    71.05595
  72.0      0.01389     58.22985    71.01133
  62.0      0.01613     58.21667    70.95599
  73.0      0.01370     58.20347    70.89764
  87.0      0.01149     58.19027    70.84349
  75.0      0.01333     58.17705    70.79963
  94.0      0.01064     58.16381    70.77118
  68.0      0.01471     58.15057    70.76191
  79.0      0.01266     58.13733    70.77448
  67.0      0.01493     58.12406    70.81017
  80.0      0.01250     58.11078    70.86910
  76.0      0.01316     58.09750    70.95005
  65.0      0.01538     58.08420    71.05060
  71.0      0.01408     58.07089    71.16708
  78.0      0.01282     58.05756    71.29468
  81.0      0.01235     58.04424    71.42738
  83.0      0.01205     58.03089    71.55853
  77.0      0.01299     58.01754    71.68068
  71.0      0.01408     58.00418    71.78632
  80.0      0.01250     57.99079    71.86833
  68.0      0.01471     57.97741    71.92045
  86.0      0.01163     57.96400    71.93789
  88.0      0.01136     57.95060    71.91797
  86.0      0.01163     57.93718    71.86007
  79.0      0.01266     57.92374    71.76609
  82.0      0.01220     57.91029    71.64014
  64.0      0.01562     57.89684    71.48801
  71.0      0.01408     57.88337    71.31693
  83.0      0.01205     57.86988    71.13488
  79.0      0.01266     57.85640    70.95008
  82.0      0.01220     57.84289    70.77050
  72.0      0.01389     57.82938    70.60355
  76.0      0.01316     57.81585    70.45585
  80.0      0.01250     57.80232    70.33306
  81.0      0.01235     57.78877    70.23987
  77.0      0.01299     57.77521    70.18005
  76.0      0.01316     57.76165    70.15641
  70.0      0.01429     57.74806    70.17085
  69.0      0.01449     57.73447    70.22448
  69.0      0.01449     57.72086    70.31759
  77.0      0.01299     57.70724    70.44962
  75.0      0.01333     57.69361    70.61910
  71.0      0.01408     57.67997    70.82377
  78.0      0.01282     57.66633    71.06020
  78.0      0.01282     57.65267    71.32394
  75.0      0.01333     57.63899    71.60930
  75.0      0.01333     57.62531    71.90925
  88.0      0.01136     57.61162    72.21542
  80.0      0.01250     57.59790    72.51804
  83.0      0.01205     57.58418    72.80632
  71.0      0.01408     57.57045    73.06834
  91.0      0.01099     57.55672    73.29192
  88.0      0.01136     57.54296    73.46499
  83.0      0.01205     57.52919    73.57651
  83.0      0.01205     57.51542    73.61716
  75.0      0.01333     57.50163    73.58022
  83.0      0.01205     57.48783    73.46196
  82.0      0.01220     57.47401    73.26221
  83.0      0.01205     57.46020    72.98402
  90.0      0.01111     57.44637    72.63351
  80.0      0.01250     57.43252    72.21922
  74.0      0.01351     57.41867    71.75121
  78.0      0.01282     57.40480    71.24035
  71.0      0.01408     57.39091    70.69764
  72.0      0.01389     57.37701    70.13355
  70.0      0.01429     57.36312    69.55762
  67.0      0.01493     57.34921    68.97817
  63.0      0.01587     57.33528    68.40231
  81.0      0.01235     57.32134    67.83588
  93.0      0.01075     57.30739    67.28349
  68.0      0.01471     57.29343    66.74880
  65.0      0.01538     57.27946    66.23442
  58.0      0.01724     57.26548    65.74232
  67.0      0.01493     57.25149    65.27369
  70.0      0.01429     57.23748    64.82932
  79.0      0.01266     57.22345    64.40951
  71.0      0.01408     57.20942    64.01424
  70.0      0.01429     57.19538    63.64316
  74.0      0.01351     57.18132    63.29578
  77.0      0.01299     57.16727    62.97140
  78.0      0.01282     57.15319    62.66919
  66.0      0.01515     57.13910    62.38820
  63.0      0.01587     57.12500    62.12743
  70.0      0.01429     57.11090    61.88585
  67.0      0.01493     57.09677    61.66235
  78.0      0.01282     57.08263    61.45586
  72.0      0.01389     57.06850    61.26527
  54.0      0.01852     57.05434    61.08950
  61.0      0.01639     57.04017    60.92754
  69.0      0.01449     57.02599    60.77832
  70.0      0.01429     57.01180    60.64094
  56.0      0.01786     56.99759    60.51442
  81.0      0.01235     56.98337    60.39794
  76.0      0.01316     56.96916    60.29070
  63.0      0.01587     56.95492    60.19188
  82.0      0.01220     56.94067    60.10087
  64.0      0.01562     56.92640    60.01697
  67.0      0.01493     56.91213    59.93967
  69.0      0.01449     56.89784    59.86839
  69.0      0.01449     56.88354    59.80270
  59.0      0.01695     56.86923    59.74214
  68.0      0.01471     56.85492    59.68639
  74.0      0.01351     56.84058    59.63506
  64.0      0.01562     56.82623    59.57888
  54.0      0.01852     56.81189    59.53566
  62.0      0.01613     56.79752    59.49611
  64.0      0.01562     56.78314    59.46005
  76.0      0.01316     56.76875    59.42730
  74.0      0.01351     56.75435    59.39775
  69.0      0.01449     56.73994    59.37126
  66.0      0.01515     56.72551    59.34774
  68.0      0.01471     56.71109    59.32712
  68.0      0.01471     56.69663    59.30933
  53.0      0.01887     56.68217    59.29435
  78.0      0.01282     56.66769    59.28214
  57.0      0.01754     56.65321    59.27270
  74.0      0.01351     56.63871    59.26602
  65.0      0.01538     56.62421    59.26216
  62.0      0.01613     56.60970    59.26116
  73.0      0.01370     56.59516    59.26302
  77.0      0.01299     56.58061    59.26783
  65.0      0.01538     56.56606    59.27570
  68.0      0.01471     56.55150    59.28673
  62.0      0.01613     56.53692    59.30104
  60.0      0.01667     56.52234    59.31881
  68.0      0.01471     56.50773    59.34019
  84.0      0.01190     56.49313    59.36538
  64.0      0.01562     56.47850    59.39465
  63.0      0.01587     56.46386    59.42820
  76.0      0.01316     56.44921    59.46640
  64.0      0.01562     56.43456    59.50954
  73.0      0.01370     56.41988    59.55805
  69.0      0.01449     56.40519    59.61233
  72.0     .            .           .
_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  234.574    219.564    180.00   8.33746   9.72 
   0   1   1 o  239.776    253.299     0.00    5.25814   8.19 
   1   1   0 o  15.706      3.655     180.00   4.81363   0.27 
   0   2   0 o  408.538    49.723     180.00   4.16873   4.23 
   1   1   1 o  364.796    217.383     0.00    3.92412   6.74 
   0   2   1 o  449.036    472.663     0.00    3.55052   6.75 
   0   0   2 o  11213.137  11342.025  180.00   3.38773  25.86 
   1   2   0 o  1292.816   1791.699   180.00   3.15126   7.88 
   2   1   0 o  -2.166      0.004     180.00   3.15126   0.03 
   0   1   2 o -11.047      0.945     180.00   3.13854   0.00 
   1   2   1 o  8746.147   9066.631   180.00   2.85734  84.28 
   2   1   1 o  4277.344   4434.795   180.00   2.85734  41.40 
   0   3   0 o  22039.725  22288.596   0.00    2.77915  100.00
   1   1   2 o  10468.620  10502.077   0.00    2.77041  96.03 
   0   2   2 o  1678.837   1577.448   180.00   2.62907  13.16 
   0   3   1 o  915.146    655.850     0.00    2.57125   6.77 
   2   2   0 o  906.002    286.877     0.00    2.40682   2.94 
   3   1   0 o  8629.605   7889.257    0.00    2.31239  25.06 
   1   3   0 o  574.272    525.464    180.00   2.31239   1.65 
   1   2   2 o  164.569    149.922    180.00   2.30735   0.88 
   2   1   2 o  2236.636   2021.407    0.00    2.30735  13.00 
   2   2   1 o  70.542     76.700     180.00   2.26797   0.43 
   1   3   1 o  118.189    106.760    180.00   2.18845   0.56 
   3   1   1 o  1882.501   1678.784    0.00    2.18845  10.06 
   0   1   3 o  28.785     26.749      0.00    2.17992   0.14 
   0   3   2 o  1630.857   1331.580    0.00    2.14865   8.06 
   0   4   0 o  1175.041   628.556     0.00    2.08436   2.83 
   1   1   3 o  2091.651   1715.015    0.00    2.04463   9.34 
   0   4   1 o  158.635    131.956     0.00    1.99222   0.71 
   0   2   3 o  772.717    738.836     0.00    1.98579   3.19 
   2   2   2 o  12184.771  11857.331   0.00    1.96206  50.84 
   2   3   0 o  179.875    165.969     0.00    1.91274   0.37 
   3   2   0 o  3549.436   3293.073   180.00   1.91274   6.83 
   3   1   2 o  821.472    759.852    180.00   1.90989   3.15 
   1   3   2 o  1535.992   1420.249   180.00   1.90989   5.92 
   2   3   1 o  2557.156   2440.721    0.00    1.84080   9.19 
   3   2   1 o  3883.417   3706.183    0.00    1.84080  13.99 
   1   2   3 o  6304.701   6000.790    0.00    1.83572  22.63 
   2   1   3 o  3610.193   3435.344    0.00    1.83572  13.02 
   4   1   0 o  3560.596   3422.460    0.00    1.81938   6.39 
   1   4   0 o  7402.165   7123.284    0.00    1.81938  12.89 
   0   4   2 o  2228.094   2547.476   180.00   1.77526   7.60 
   4   1   1 o   1.473      4.236      0.00    1.75714   0.01 
   1   4   1 o   0.081      0.342      0.00    1.75714   0.00 
   0   3   3 o  382.336    617.776    180.00   1.75271   1.23 
   0   0   4 o  29763.045  33373.938   0.00    1.69387  14.96 
   0   5   0 o  72.948     91.379      0.00    1.66749   0.13 
   2   3   2 o  1425.975   1669.535   180.00   1.66560   4.09 
   3   2   2 o  97.672     114.918     0.00    1.66560   0.29 
   0   1   4 o  409.129    494.209    180.00   1.65996   1.15 
   2   2   3 o  43.518     112.428    180.00   1.64694   0.11 
   0   5   1 o  994.767    1038.541    0.00    1.61918   2.57 
   1   3   3 o  1640.437   1663.040   180.00   1.61571   4.31 
   3   1   3 o  1184.823   1201.653   180.00   1.61571   3.21 
   3   3   0 o  1311.979   1215.674    0.00    1.60454   1.74 
   1   4   2 o  977.200    905.767     0.00    1.60286   2.65 
   4   1   2 o  623.847    578.485     0.00    1.60286   1.68 
   1   1   4 o  38.958     47.780      0.00    1.59783   0.10 
   4   2   0 o  2581.220   3033.023   180.00   1.57563   3.26 
   2   4   0 o  14.273     19.580     180.00   1.57563   0.04 
   0   2   4 o  22.383     32.199     180.00   1.56927   0.08 
   3   3   1 o  1302.884   1454.054    0.00    1.56136   3.26 
   4   2   1 o  817.229    874.227    180.00   1.53468   1.99 
   2   4   1 o  789.149    842.247    180.00   1.53468   1.85 
   0   4   3 o   0.302      0.115     180.00   1.53173   0.00 
   5   1   0 o  16.073     17.291      0.00    1.49745   0.02 
   1   5   0 o  1237.190   1307.630   180.00   1.49745   1.41 
   0   5   2 o  2537.669   2620.311   180.00   1.49608   5.71 
   2   1   4 o  1364.198   1552.551   180.00   1.49199   3.04 
   1   2   4 o  555.864    638.227    180.00   1.49199   1.33 
   5   1   1 o  701.209    729.273    180.00   1.46217   1.54 
   1   5   1 o  4030.190   4187.505   180.00   1.46217   8.63 
   3   2   3 o  150.318    163.109    180.00   1.45962   0.39 
   2   3   3 o  2150.434   2300.242   180.00   1.45962   4.57 
   3   3   2 o  1852.973   1794.867    0.00    1.45012   3.98 
   0   3   4 o  4021.217   4050.723    0.00    1.44639   8.60 
   2   4   2 o  1610.935   2053.206    0.00    1.42867   3.23 
   4   2   2 o  675.214    866.787     0.00    1.42867   1.40 
   1   4   3 o   0.820     11.239     180.00   1.41684   0.00 
   4   1   3 o   7.163     312.412    180.00   1.41684   0.04 
   0   6   0 o -44.060     471.953     0.00    1.38958   0.00 
   2   2   4 o  -2.038      1.677     180.00   1.38521   0.00 
   4   3   0 o  929.989    1214.040    0.00    1.37067   0.87 
   3   4   0 o  186.341    240.108    180.00   1.37067   0.17 
   1   5   2 o  1508.213   1957.916    0.00    1.36962   2.79 
   5   1   2 o   7.097      9.120     180.00   1.36962   0.01 
   3   1   4 o  42.725     71.187      0.00    1.36647   0.07 
   1   3   4 o  13.996     25.838     180.00   1.36647   0.03 
   0   6   1 o  70.265     59.734      0.00    1.36124   0.14 
   3   4   1 o  1635.717   1509.113    0.00    1.34345   2.84 
   4   3   1 o  134.276    124.134    180.00   1.34345   0.23 
   0   5   3 o  127.413    139.861     0.00    1.34148   0.22 
   0   1   5 o  64.166     73.550      0.00    1.33754   0.11 
   5   2   0 o  2209.597   2312.634    0.00    1.33506   1.90 
   2   5   0 o  4581.806   4796.453    0.00    1.33506   3.96 
   0   4   4 o  124.968    161.571     0.00    1.31453   0.24 
   5   2   1 o  123.910    113.206    180.00   1.30988   0.22 
   2   5   1 o  969.571    889.826    180.00   1.30988   1.64 
   3   3   3 o  117.916    95.373     180.00   1.30804   0.22 
   1   1   5 o  240.009    203.153     0.00    1.30439   0.39 
   4   2   3 o  2107.563   1971.609    0.00    1.29223   3.39 
   2   4   3 o  708.692    663.055     0.00    1.29223   1.14 
   0   2   5 o  402.851    358.556     0.00    1.28872   0.64 
   0   6   2 o  1759.769   1552.816    0.00    1.28563   2.93 
   1   6   0 o  1084.084   978.507    180.00   1.27145   0.83 
   6   1   0 o  615.592    553.357    180.00   1.27145   0.49 
   3   4   2 o   0.622      0.013     180.00   1.27061   0.01 
   4   3   2 o  3245.701   2977.062   180.00   1.27061   5.04 
   2   3   4 o  72.907     62.111      0.00    1.26810   0.12 
   3   2   4 o  1274.631   1091.570   180.00   1.26810   2.00 
   6   1   1 o  435.034    366.729    180.00   1.24964   0.64 
   1   6   1 o  123.041    102.815    180.00   1.24964   0.19 
   5   1   3 o  219.492    183.748     0.00    1.24804   0.37 
   1   5   3 o  2956.028   2517.708    0.00    1.24804   4.49 
   1   2   5 o  2687.851   2306.268   180.00   1.24488   4.09 
   2   1   5 o  1115.521   956.076    180.00   1.24488   1.71 
   5   2   2 o  5775.186   5506.393    0.00    1.24209   8.64 
   2   5   2 o  727.290    691.678     0.00    1.24209   1.14 
   1   4   4 o  1990.066   1726.294    0.00    1.23974   2.98 
   4   1   4 o  1977.546   1712.381    0.00    1.23974   2.99 
   0   3   5 o  360.384    104.132     0.00    1.21802   0.50 
   4   4   0 o  7116.232   3753.031    0.00    1.20341   4.98 
   5   3   0 o  1520.679   936.659     0.00    1.19107   1.05 
   0   7   0 o  162.625    98.130      0.00    1.19107   0.12 
   3   5   0 o   6.453      4.307     180.00   1.19107   0.00 
   1   6   2 o  11.040      7.337      0.00    1.19037   0.02 
   6   1   2 o  1421.653   966.944     0.00    1.19037   1.92 
   0   5   4 o  329.362    222.799     0.00    1.18831   0.45 
   4   4   1 o  1165.844   981.533    180.00   1.18486   1.56 
   0   6   3 o  769.345    572.658    180.00   1.18351   1.04 
   2   2   5 o  154.431    105.941    180.00   1.18080   0.21 
   0   7   1 o   6.493      4.000      0.00    1.17308   0.01 
   5   3   1 o  96.459     66.419      0.00    1.17308   0.13 
   3   5   1 o  86.648     59.341     180.00   1.17308   0.12 
   4   3   3 o  30.956     25.393     180.00   1.17176   0.04 
   3   4   3 o  3096.662   2522.380   180.00   1.17176   4.10 
   3   1   5 o  710.858    501.312     0.00    1.16914   0.96 
   1   3   5 o  139.196    101.203    180.00   1.16914   0.17 
   3   3   4 o  927.428    531.347     0.00    1.16488   1.22 
   6   2   0 o  295.825    205.692    180.00   1.15620   0.20 
   2   6   0 o  112.191    80.489     180.00   1.15620   0.07 
   4   2   4 o  2200.055   1775.730   180.00   1.15368   2.91 
   2   4   4 o  1894.859   1530.898   180.00   1.15368   2.50 
   5   2   3 o  105.930    71.262      0.00    1.14928   0.15 
   2   5   3 o  1518.076   1050.820    0.00    1.14928   1.97 
   2   6   1 o  522.401    152.812     0.00    1.13972   0.64 
   6   2   1 o   2.583      0.263     180.00   1.13972   0.00 
   0   4   5 o  251.338    96.217      0.00    1.13611   0.32 
   4   4   2 o  154.939    63.246     180.00   1.13399   0.19 
   0   0   6 o  11342.851  8377.281   180.00   1.12924   2.39 
   5   3   2 o  2374.445   1890.064   180.00   1.12364   3.03 
   0   7   2 o  1440.844   1149.039   180.00   1.12364   1.82 
   3   5   2 o  575.504    459.695    180.00   1.12364   0.72 
   5   1   4 o  172.976    134.091    180.00   1.12190   0.23 
   1   5   4 o  2578.056   2035.345   180.00   1.12190   3.27 
   0   1   6 o  451.404    275.325    180.00   1.11903   0.59 
   6   1   3 o  437.543    287.311     0.00    1.10794   0.53 
   1   6   3 o  75.235     49.102     180.00   1.10794   0.09 
   3   2   5 o  2340.388   1819.304    0.00    1.10573   2.92 
   2   3   5 o  734.444    569.201     0.00    1.10573   0.93 
   7   1   0 o  3417.475   2622.518    0.00    1.10432   2.16 
   1   7   0 o  2088.727   1607.433    0.00    1.10432   1.31 
   1   1   6 o  3571.758   2463.954    0.00    1.09940   4.43 
   2   6   2 o  705.611    331.238    180.00   1.09423   0.84 
   6   2   2 o  274.463    125.001     0.00    1.09423   0.33 
   0   2   6 o  761.176    310.234    180.00   1.08996   0.91 
   7   1   1 o  143.993    59.472      0.00    1.08994   0.17 
   1   7   1 o  254.910    101.682    180.00   1.08994   0.31 
   1   4   5 o   7.560      0.806     180.00   1.08678   0.01 
   4   1   5 o   9.610      1.552     180.00   1.08678   0.01 
   0   6   4 o  680.480    275.876     0.00    1.07433   0.79 
   5   4   0 o  81.368     40.708     180.00   1.06750   0.05 
   4   5   0 o  392.896    201.915     0.00    1.06750   0.22 
   4   3   4 o  902.299    542.405     0.00    1.06552   1.06 
   3   4   4 o  438.349    263.958    180.00   1.06552   0.51 
   2   1   6 o  365.007    263.218    180.00   1.06305   0.44 
   1   2   6 o   2.528      1.827     180.00   1.06305   0.00 
   4   4   3 o  26.629     12.660      0.00    1.06205   0.03 
   0   5   5 o  572.901    637.758     0.00    1.05163   0.67 
   4   5   1 o  281.415    212.024    180.00   1.05449   0.34 
   5   4   1 o  681.225    517.427     0.00    1.05449   0.80 
   6   3   0 o  39.094     41.656     180.00   1.05042   0.02 
   3   6   0 o  24.430     26.045     180.00   1.05042   0.01 
   3   5   3 o  317.556    286.522     0.00    1.05354   0.37 
   5   3   3 o  39.163     35.254     180.00   1.05354   0.05 
   0   7   3 o  437.747    394.564    180.00   1.05354   0.52 
   7   1   2 o  25.992     27.468     180.00   1.04995   0.03 
   1   7   2 o  1047.613   1106.631    0.00    1.04995   1.27 
   2   5   4 o  1138.598   1130.986    0.00    1.04853   1.37 
   5   2   4 o  12.648     12.536      0.00    1.04853   0.02 
   0   3   6 o  131.753    138.042    180.00   1.04618   0.16 
   0   8   0 o  2360.626   2317.286    0.00    1.04218   1.42 
   3   6   1 o  2277.872   2388.289    0.00    1.03802   2.75 
   6   3   1 o  427.479    448.252     0.00    1.03802   0.52 
   3   3   5 o  699.809    743.277     0.00    1.03529   0.85 
   0   8   1 o   2.529      2.749      0.00    1.03007   0.00 
   2   6   3 o  109.495    110.970     0.00    1.02917   0.12 
   6   2   3 o   7.717      7.827      0.00    1.02917   0.01 
   2   4   5 o  273.275    236.182    180.00   1.02740   0.32 
   4   2   5 o  302.518    259.663    180.00   1.02740   0.37 
   2   2   6 o  1408.113   1412.435    0.00    1.02231   1.71 
   7   2   0 o  573.106    559.740    180.00   1.01858   0.35 
   2   7   0 o  163.941    159.962    180.00   1.01858   0.10 
   5   4   2 o   1.519      1.550     180.00   1.01815   0.00 
   4   5   2 o   7.120      7.202      0.00    1.01815   0.01 
   6   1   4 o  1125.852   1169.278   180.00   1.01686   1.36 
   1   6   4 o  402.716    418.379    180.00   1.01686   0.49 
   1   3   6 o  90.930     113.781    180.00   1.01471   0.13 
   3   1   6 o  1543.537   1869.576   180.00   1.01471   1.84 
   2   7   1 o  260.851    230.682     0.00    1.00726   0.33 
   7   2   1 o  156.447    138.429     0.00    1.00726   0.19 
   5   1   5 o  302.814    317.608    180.00   1.00476   0.38 
   1   5   5 o  1596.762   1673.108   180.00   1.00476   1.95 
   6   3   2 o  1801.077   1842.615    0.00    1.00330   2.21 
   3   6   2 o  2639.660   2699.943    0.00    1.00330   3.21 
   0   8   2 o  1390.594   1917.350   180.00   0.99611   1.75 
   0   4   6 o  551.920    839.020    180.00   0.99289   0.75 
   7   1   3 o  473.201    703.860    180.00   0.99208   0.56 
   1   7   3 o  26.468     41.859      0.00    0.99208   0.04 
   4   4   4 o  1043.978   2290.674    0.00    0.98103   1.46 
   8   1   0 o  119.703    205.791    180.00   0.97583   0.07 
   1   8   0 o  288.833    498.849     0.00    0.97583   0.17 
   2   7   2 o  32.944     58.271      0.00    0.97545   0.04 
   7   2   2 o  31.010     56.787      0.00    0.97545   0.05 
   5   3   4 o  208.723    401.290     0.00    0.97431   0.28 
   0   7   4 o  48.098     91.489      0.00    0.97431   0.06 
   3   5   4 o  -0.088      0.016     180.00   0.97431   0.00 
   2   3   6 o  372.517    609.749    180.00   0.97242   0.49 
   3   2   6 o  20.829     32.281      0.00    0.97242   0.02 
   0   6   5 o  -2.764      5.132      0.00    0.97016   0.00 
   8   1   1 o  48.512     61.855     180.00   0.96586   0.05 
   1   8   1 o  133.472    173.369    180.00   0.96586   0.16 
   4   5   3 o  107.753    124.743     0.00    0.96512   0.14 
   5   4   3 o  97.960     113.028    180.00   0.96512   0.12 
   3   4   5 o  236.190    353.292     0.00    0.96366   0.30 
   4   3   5 o  54.217     79.516     180.00   0.96366   0.06 
   5   5   0 o  844.009    1189.309    0.00    0.96273   0.53 
   0   1   7 o   9.169     16.325     180.00   0.96147   0.01 
   1   4   6 o   7.317     35.375      0.00    0.95946   0.02 
   4   1   6 o  48.866     159.334     0.00    0.95946   0.07 
   4   6   0 o  25.927     105.070     0.00    0.95637   0.02 
   6   4   0 o  65.153     281.119    180.00   0.95637   0.05 
   2   6   4 o   5.462      8.616     180.00   0.95494   0.01 
   6   2   4 o  316.650    429.961    180.00   0.95494   0.42 
   5   5   1 o  517.060    693.566    180.00   0.95315   0.66 
   3   6   3 o  851.903    1156.094   180.00   0.95245   1.11 
   6   3   3 o   9.679     13.973      0.00    0.95245   0.02 
   5   2   5 o  24.146     43.795     180.00   0.95103   0.04 
   2   5   5 o  165.124    284.233    180.00   0.95103   0.23 
   1   1   7 o  -5.194     13.235      0.00    0.94893   0.00 
   4   6   1 o  -0.780     12.630      0.00    0.94698   0.00 
   6   4   1 o  -0.166      0.003     180.00   0.94698   0.00 
   0   8   3 o  28.195     32.568      0.00    0.94629   0.03 
   0   2   7 o   2.844      3.124      0.00    0.94284   0.00 
   7   3   0 o  99.503     130.879     0.00    0.93804   0.06 
   3   7   0 o  271.632    356.705    180.00   0.93804   0.18 
   8   1   2 o  11.393     19.368     180.00   0.93770   0.02 
   1   8   2 o   0.119      1.700      0.00    0.93770   0.00 
   0   5   6 o  624.680    583.689    180.00   0.93501   0.82 
   3   7   1 o  30.665     40.237      0.00    0.92917   0.05 
   7   3   1 o  90.716     114.803     0.00    0.92917   0.13 
   7   2   3 o  261.118    322.541    180.00   0.92852   0.34 
   2   7   3 o  117.402    147.073    180.00   0.92852   0.17 
   6   1   5 o  94.146     125.920    180.00   0.92721   0.12 
   1   6   5 o  64.456     86.402     180.00   0.92721   0.09 
   0   9   0 o  175.710    225.553     0.00    0.92638   0.12 
   5   5   2 o  1017.349   1235.904    0.00    0.92606   1.35 
   1   2   7 o  789.881    891.963     0.00    0.92526   1.05 
   2   1   7 o  522.633    591.031     0.00    0.92526   0.70 
   1   7   4 o  268.719    306.270     0.00    0.92509   0.38 
   7   1   4 o  1521.750   1723.288    0.00    0.92509   2.03 
   3   3   6 o  447.389    444.162     0.00    0.92347   0.60 
   6   4   2 o  -0.009      0.013     180.00   0.92040   0.00 
   4   6   2 o   7.270      8.019     180.00   0.92040   0.01 
   2   4   6 o  104.347    81.420     180.00   0.91786   0.13 
   4   2   6 o  151.238    117.326     0.00    0.91786   0.19 
   0   9   1 o  398.731    306.946     0.00    0.91784   0.52 
   0   3   7 o  78.335     63.855     180.00   0.91407   0.10 
   8   2   0 o  344.317    615.005     0.00    0.90969   0.24 
   2   8   0 o  364.337    679.374     0.00    0.90969   0.28 
   7   3   2 o  21.327     49.670     180.00   0.90402   0.04 
   3   7   2 o   3.350      5.843     180.00   0.90402   0.00 
   4   5   4 o  45.824     65.630     180.00   0.90312   0.07 
   5   4   4 o  81.069     114.842    180.00   0.90312   0.12 
   1   5   6 o  11.732     19.846      0.00    0.90161   0.02 
   5   1   6 o  142.588    234.996    180.00   0.90161   0.20 
   2   8   1 o   1.472      2.779      0.00    0.90160   0.00 
   8   2   1 o  119.141    196.838     0.00    0.90160   0.17 
   4   4   5 o  537.503    619.022    180.00   0.89981   0.72 
   2   2   7 o   2.012      2.879      0.00    0.89802   0.00 
   8   1   3 o   4.112      2.202     180.00   0.89579   0.01 
   1   8   3 o  201.557    112.804     0.00    0.89579   0.27 
   3   5   5 o   5.378      2.989     180.00   0.89461   0.01 
   5   3   5 o  35.224     20.351      0.00    0.89461   0.05 
   0   7   5 o  17.520     10.602     180.00   0.89461   0.02 
   0   9   2 o  1209.474   821.611     0.00    0.89358   1.66 
   1   3   7 o  54.657     31.248     180.00   0.89286   0.08 
   3   1   7 o  531.309    304.563    180.00   0.89286   0.73 
   6   3   4 o   1.399      0.540     180.00   0.89270   0.00 
   3   6   4 o  53.004     29.229     180.00   0.89270   0.07 
   0   8   4 o  1039.651   692.999     0.00    0.88763   1.45 
   5   5   3 o  709.872    464.101     0.00    0.88562   0.99 
   6   4   3 o   4.329      1.489     180.00   0.88067   0.01 
   4   6   3 o  60.017     22.955     180.00   0.88067   0.08 
   6   2   5 o   2.111      1.173      0.00    0.87955   0.00 
   2   6   5 o  236.625    159.818     0.00    0.87955   0.33 
   2   8   2 o  279.474    212.510     0.00    0.87857   0.42 
   8   2   2 o  1902.721   1455.283    0.00    0.87857   2.78 
   0   4   7 o  44.464     33.332     180.00   0.87789   0.07 
   0   6   6 o  832.796    568.369     0.00    0.87636   1.23 
   5   6   0 o  33.675     24.192     180.00   0.87400   0.03 
   6   5   0 o  1231.211   892.306    180.00   0.87400   0.90 
   9   1   0 o  279.249    201.514    180.00   0.87400   0.21 
   1   9   0 o  263.879    189.718    180.00   0.87400   0.20 
   7   2   4 o  585.905    375.709    180.00   0.87291   0.88 
   2   7   4 o  432.286    277.358    180.00   0.87291   0.65 
   4   3   6 o  1702.323   955.739    180.00   0.87156   2.52 
   3   4   6 o  81.286     42.160     180.00   0.87156   0.13 
_reflns_number_total                   318
_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                    7
_reflns_d_resolution_high              0.872
_reflns_d_resolution_low               8.337
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
