data_APS-29_publ

_pd_block_id
  2010-01-22T10:56|APS-29|Matthias_Gottschalk|STOE_Stadi_P

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2010-01-22T10:56
_audit_author_name                     "Matthias Gottschalk"
_audit_update_record
; 2010-01-22T10:56  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                0.03
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           39
_refine_ls_goodness_of_fit_all         1.10
_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                         9.57099(6)
_cell_length_b                         9.57099
_cell_length_c                         6.80792(5)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           540.081(7)
_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       0.00262(26)  1.0        Uiso   0.02021(32)   4
Ca
Ca2    -0.00106(17)  0.25528(14)  0.25         1.0        Uiso   0.02184(28)   6
P 
P1      0.37207(18)  0.40416(19)  0.25         1.0        Uiso   0.0201(4)     6
O 
O1      0.4898(4)    0.3380(4)    0.25         1.0        Uiso   0.0210(11)    6
O 
O2      0.4662(4)    0.5901(4)    0.25         1.0        Uiso   0.0168(10)    6
O 
O3      0.26212(26)  0.34863(27)  0.06744(30)  1.0        Uiso   0.0196(7)    12
F 
F1      0.0          0.0          0.25         0.260(6)   Uiso   0.029(6)      2
Cl
Cl1     0.0          0.0          0.4311(6)    0.3698(32) Uiso   0.0383(17)    4
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ca5 Cl0.74 F0.26 O12 P3"
_chemical_formula_weight               516.48
_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               3.440(4)  .     -2_664  N
  Ca1       Ca1               3.368(4)  .     -2_665  N
  Ca1       Ca2             3.9850(14)  .      1_655  N
  Ca1       Ca2             4.0123(12)  .      2_654  N
  Ca1       Ca2             3.9859(14)  .      3_665  N
  Ca1       Ca2             4.0128(12)  .      4_664  N
  Ca1       Ca2             3.9856(14)  .      5_555  N
  Ca1       Ca2             4.0131(12)  .      6_554  N
  Ca1       P1              3.6278(16)  .      1_555  N
  Ca1       P1              3.2150(15)  .      2_654  N
  Ca1       P1              3.6270(16)  .      3_655  N
  Ca1       P1              3.2158(15)  .      4_664  N
  Ca1       P1              3.6273(16)  .      5_665  N
  Ca1       P1              3.2153(15)  .      6_554  N
  Ca1       O1              2.4040(24)  .      1_555  N
  Ca1       O1              2.4033(24)  .      3_655  N
  Ca1       O1              2.4036(24)  .      5_665  N
  Ca1       O2              2.4585(26)  .      2_654  N
  Ca1       O2              2.4591(26)  .      4_664  N
  Ca1       O2              2.4584(26)  .      6_554  N
  Ca1       O3              2.8081(23)  .     -1_665  N
  Ca1       O3              2.8078(23)  .     -3_555  N
  Ca1       O3              2.8071(23)  .     -5_655  N
  Ca2       Ca1             3.9850(14)  .      1_455  N
  Ca2       Ca1             4.0131(12)  .      2_555  N
  Ca2       Ca1             4.0128(12)  .     -1_665  N
  Ca2       Ca1             3.9859(14)  .     -2_565  N
  Ca2       Ca2              4.1930(6)  .      2_554  N
  Ca2       Ca2              4.1930(6)  .      2_555  N
  Ca2       Ca2             4.2406(19)  .      3_555  N
  Ca2       Ca2             4.2406(19)  .      5_555  N
  Ca2       Ca2              4.1930(6)  .      6_554  N
  Ca2       Ca2              4.1930(6)  .      6_555  N
  Ca2       P1              3.1137(21)  .      1_555  N
  Ca2       P1               3.6410(6)  .      2_554  N
  Ca2       P1               3.6410(6)  .      2_555  N
  Ca2       P1              3.4407(20)  .      3_555  N
  Ca2       P1              3.4191(21)  .      5_565  N
  Ca2       O1                2.861(4)  .      3_555  N
  Ca2       O2              2.3125(31)  .      5_565  N
  Ca2       O3              2.5371(24)  .      1_555  N
  Ca2       O3              2.3232(21)  .      2_555  N
  Ca2       O3              2.5371(24)  .     -4_555  N
  Ca2       O3              2.3232(21)  .     -5_555  N
  Ca2       F1              2.4483(11)  .      1_555  N
  Ca2       Cl1             2.7411(21)  .      1_555  N
  Ca2       Cl1             3.2725(31)  .      2_554  N
  Ca2       Cl1             3.2725(31)  .     -1_556  N
  Ca2       Cl1             2.7411(21)  .     -2_555  N
  P1        Ca1             3.6278(16)  .      1_555  N
  P1        Ca1             3.2153(15)  .      2_555  N
  P1        Ca1             3.2158(15)  .     -1_665  N
  P1        Ca1             3.6270(16)  .     -2_665  N
  P1        Ca2             3.1137(21)  .      1_555  N
  P1        Ca2             3.4191(21)  .      3_665  N
  P1        Ca2             3.4407(20)  .      5_555  N
  P1        Ca2              3.6410(6)  .      6_554  N
  P1        Ca2              3.6410(6)  .      6_555  N
  P1        O1                1.545(4)  .      1_555  N
  P1        O2              1.5410(33)  .      1_555  N
  P1        O3              1.5412(22)  .      1_555  N
  P1        O3              1.5412(22)  .     -4_555  N
  O1        Ca1             2.4040(24)  .      1_555  N
  O1        Ca1             2.4033(24)  .     -2_665  N
  O1        Ca2               2.861(4)  .      5_555  N
  O1        P1                1.545(4)  .      1_555  N
  O2        Ca1             2.4584(26)  .      2_555  N
  O2        Ca1             2.4591(26)  .     -1_665  N
  O2        Ca2             2.3125(31)  .      3_665  N
  O2        P1              1.5410(33)  .      1_555  N
  O3        Ca1             2.8081(23)  .     -1_665  N
  O3        Ca2             2.5371(24)  .      1_555  N
  O3        Ca2             2.3232(21)  .      6_554  N
  O3        P1              1.5412(22)  .      1_555  N
  F1        Ca2             2.4483(11)  .      1_555  N
  F1        Ca2             2.4483(11)  .      3_555  N
  F1        Ca2             2.4483(11)  .      5_555  N
  F1        Cl1               1.233(4)  .      1_555  N
  F1        Cl1               2.171(4)  .      2_554  N
  F1        Cl1               2.171(4)  .     -1_556  N
  F1        Cl1               1.233(4)  .     -2_555  N
  Cl1       Ca2             2.7411(21)  .      1_555  N
  Cl1       Ca2             3.2725(31)  .      2_555  N
  Cl1       Ca2             2.7411(21)  .      3_555  N
  Cl1       Ca2             3.2725(31)  .      4_555  N
  Cl1       Ca2             2.7411(21)  .      5_555  N
  Cl1       Ca2             3.2725(31)  .      6_555  N
  Cl1       F1                1.233(4)  .      1_555  N
  Cl1       F1                2.171(4)  .      2_555  N
  Cl1       Cl1               0.939(9)  .     -1_556  N
  Cl1       Cl1               2.465(9)  .     -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              57.677(33)     -2_664  .      2_654  N
  Ca1       Ca1       P1              57.661(33)     -2_664  .      4_664  N
  Ca1       Ca1       P1              57.658(33)     -2_664  .      6_554  N
  Ca1       Ca1       O1               134.46(7)     -2_665  .      1_555  N
  Ca1       Ca1       O1               134.50(7)     -2_665  .      3_655  N
  Ca1       Ca1       O1               134.49(7)     -2_665  .      5_665  N
  Ca1       Ca1       O2                45.62(7)     -2_665  .      2_654  N
  Ca1       Ca1       O2                45.61(7)     -2_665  .      4_664  N
  Ca1       Ca1       O2                45.61(7)     -2_665  .      6_554  N
  Ca1       Ca1       O3                80.22(5)     -2_665  .     -1_665  N
  Ca1       Ca1       O3                80.21(5)     -2_665  .     -3_555  N
  Ca1       Ca1       O3                80.23(5)     -2_665  .     -5_655  N
  Ca1       Ca1       P1             122.355(33)     -2_665  .      2_654  N
  Ca1       Ca1       P1             122.320(33)     -2_665  .      4_664  N
  Ca1       Ca1       P1             122.329(33)     -2_665  .      6_554  N
  Ca1       Ca1       O1                45.51(7)     -2_666  .      1_555  N
  Ca1       Ca1       O1                45.52(7)     -2_666  .      3_655  N
  Ca1       Ca1       O1                45.53(7)     -2_666  .      5_665  N
  Ca1       Ca1       O2               134.40(7)     -2_666  .      2_654  N
  Ca1       Ca1       O2               134.36(7)     -2_666  .      4_664  N
  Ca1       Ca1       O2               134.39(7)     -2_666  .      6_554  N
  Ca1       Ca1       O3                99.77(5)     -2_666  .     -1_665  N
  Ca1       Ca1       O3                99.77(5)     -2_666  .     -3_555  N
  Ca1       Ca1       O3                99.80(5)     -2_666  .     -5_655  N
  P1        Ca1       P1                94.06(5)      2_654  .      4_664  N
  P1        Ca1       P1                94.07(5)      2_654  .      6_554  N
  P1        Ca1       O1               166.33(8)      2_654  .      1_555  N
  P1        Ca1       O1                98.62(7)      2_654  .      3_655  N
  P1        Ca1       O1                90.18(7)      2_654  .      5_665  N
  P1        Ca1       O2                27.63(7)      2_654  .      2_654  N
  P1        Ca1       O2                99.16(9)      2_654  .      4_664  N
  P1        Ca1       O2                66.71(8)      2_654  .      6_554  N
  P1        Ca1       O3                93.82(6)      2_654  .     -1_665  N
  P1        Ca1       O3               122.59(6)      2_654  .     -3_555  N
  P1        Ca1       O3                28.64(5)      2_654  .     -5_655  N
  P1        Ca1       P1                94.06(5)      4_664  .      6_554  N
  P1        Ca1       O1                90.16(7)      4_664  .      1_555  N
  P1        Ca1       O1               166.31(8)      4_664  .      3_655  N
  P1        Ca1       O1                98.59(7)      4_664  .      5_665  N
  P1        Ca1       O2                66.69(8)      4_664  .      2_654  N
  P1        Ca1       O2                27.62(7)      4_664  .      4_664  N
  P1        Ca1       O2                99.15(9)      4_664  .      6_554  N
  P1        Ca1       O3                28.63(5)      4_664  .     -1_665  N
  P1        Ca1       O3                93.80(6)      4_664  .     -3_555  N
  P1        Ca1       O3               122.59(6)      4_664  .     -5_655  N
  P1        Ca1       O1                98.60(7)      6_554  .      1_555  N
  P1        Ca1       O1                90.18(7)      6_554  .      3_655  N
  P1        Ca1       O1               166.33(8)      6_554  .      5_665  N
  P1        Ca1       O2                99.16(9)      6_554  .      2_654  N
  P1        Ca1       O2                66.70(8)      6_554  .      4_664  N
  P1        Ca1       O2                27.62(7)      6_554  .      6_554  N
  P1        Ca1       O3               122.57(6)      6_554  .     -1_665  N
  P1        Ca1       O3                28.64(5)      6_554  .     -3_555  N
  P1        Ca1       O3                93.83(6)      6_554  .     -5_655  N
  O1        Ca1       O1               76.32(10)      1_555  .      3_655  N
  O1        Ca1       O1               76.32(10)      1_555  .      5_665  N
  O1        Ca1       O2              151.64(11)      1_555  .      2_654  N
  O1        Ca1       O2                90.59(7)      1_555  .      4_664  N
  O1        Ca1       O2              125.42(10)      1_555  .      6_554  N
  O1        Ca1       O3                83.70(9)      1_555  .     -1_665  N
  O1        Ca1       O3                69.96(8)      1_555  .     -3_555  N
  O1        Ca1       O3              144.02(10)      1_555  .     -5_655  N
  O1        Ca1       O1               76.33(10)      3_655  .      5_665  N
  O1        Ca1       O2              125.44(10)      3_655  .      2_654  N
  O1        Ca1       O2              151.65(11)      3_655  .      4_664  N
  O1        Ca1       O2                90.62(7)      3_655  .      6_554  N
  O1        Ca1       O3              144.01(10)      3_655  .     -1_665  N
  O1        Ca1       O3                83.72(9)      3_655  .     -3_555  N
  O1        Ca1       O3                69.98(8)      3_655  .     -5_655  N
  O1        Ca1       O2                90.61(7)      5_665  .      2_654  N
  O1        Ca1       O2              125.40(10)      5_665  .      4_664  N
  O1        Ca1       O2              151.68(11)      5_665  .      6_554  N
  O1        Ca1       O3                69.96(8)      5_665  .     -1_665  N
  O1        Ca1       O3              144.00(10)      5_665  .     -3_555  N
  O1        Ca1       O3                83.73(9)      5_665  .     -5_655  N
  O2        Ca1       O2               76.47(11)      2_654  .      4_664  N
  O2        Ca1       O2               76.48(11)      2_654  .      6_554  N
  O2        Ca1       O3                68.11(8)      2_654  .     -1_665  N
  O2        Ca1       O3              125.24(10)      2_654  .     -3_555  N
  O2        Ca1       O3                55.90(8)      2_654  .     -5_655  N
  O2        Ca1       O2               76.47(11)      4_664  .      6_554  N
  O2        Ca1       O3                55.89(8)      4_664  .     -1_665  N
  O2        Ca1       O3                68.11(8)      4_664  .     -3_555  N
  O2        Ca1       O3              125.25(10)      4_664  .     -5_655  N
  O2        Ca1       O3              125.24(10)      6_554  .     -1_665  N
  O2        Ca1       O3                55.90(8)      6_554  .     -3_555  N
  O2        Ca1       O3                68.12(8)      6_554  .     -5_655  N
  O3        Ca1       O3             117.158(30)     -1_665  .     -3_555  N
  O3        Ca1       O3             117.179(30)     -1_665  .     -5_655  N
  O3        Ca1       O3             117.189(30)     -3_555  .     -5_655  N
  P1        Ca2       O2               70.05(10)      1_555  .      5_565  N
  P1        Ca2       O3                29.46(5)      1_555  .      1_555  N
  P1        Ca2       O3               109.05(6)      1_555  .      2_555  N
  P1        Ca2       O3                29.46(5)      1_555  .     -4_556  N
  P1        Ca2       O3               109.05(6)      1_555  .     -5_555  N
  P1        Ca2       F1                83.15(4)      1_555  .      1_555  N
  P1        Ca2       Cl1               83.88(4)      1_555  .      1_555  N
  P1        Ca2       Cl1             84.877(32)      1_555  .      2_554  N
  P1        Ca2       Cl1             84.877(32)      1_555  .     -1_556  N
  P1        Ca2       Cl1               83.88(4)      1_555  .     -2_556  N
  O2        Ca2       O3                75.17(9)      5_565  .      1_555  N
  O2        Ca2       O3                87.36(7)      5_565  .      2_555  N
  O2        Ca2       O3                75.17(9)      5_565  .     -4_556  N
  O2        Ca2       O3                87.36(7)      5_565  .     -5_555  N
  O2        Ca2       F1              153.20(11)      5_565  .      1_555  N
  O2        Ca2       Cl1              142.87(9)      5_565  .      1_555  N
  O2        Ca2       Cl1              131.90(7)      5_565  .      2_554  N
  O2        Ca2       Cl1              131.90(7)      5_565  .     -1_556  N
  O2        Ca2       Cl1              142.87(9)      5_565  .     -2_556  N
  O3        Ca2       O3              138.35(10)      1_555  .      2_555  N
  O3        Ca2       O3               58.66(10)      1_555  .     -4_556  N
  O3        Ca2       O3                80.55(4)      1_555  .     -5_555  N
  O3        Ca2       F1                81.53(6)      1_555  .      1_555  N
  O3        Ca2       Cl1               95.09(7)      1_555  .      1_555  N
  O3        Ca2       Cl1               64.20(6)      1_555  .      2_554  N
  O3        Ca2       Cl1              102.40(7)      1_555  .     -1_556  N
  O3        Ca2       Cl1               69.40(6)      1_555  .     -2_556  N
  O3        Ca2       O3                80.55(4)      2_555  .     -4_556  N
  O3        Ca2       O3              136.94(12)      2_555  .     -5_555  N
  O3        Ca2       F1               101.85(7)      2_555  .      1_555  N
  O3        Ca2       Cl1              76.41(10)      2_555  .      1_555  N
  O3        Ca2       Cl1              140.43(9)      2_555  .      2_554  N
  O3        Ca2       Cl1               62.38(7)      2_555  .     -1_556  N
  O3        Ca2       Cl1             126.99(10)      2_555  .     -2_556  N
  O3        Ca2       O3              138.35(10)     -4_556  .     -5_555  N
  O3        Ca2       F1                81.53(6)     -4_556  .      1_555  N
  O3        Ca2       Cl1               69.40(6)     -4_556  .      1_555  N
  O3        Ca2       Cl1              102.40(7)     -4_556  .      2_554  N
  O3        Ca2       Cl1               64.20(6)     -4_556  .     -1_556  N
  O3        Ca2       Cl1               95.09(7)     -4_556  .     -2_556  N
  O3        Ca2       F1               101.85(7)     -5_555  .      1_555  N
  O3        Ca2       Cl1             126.99(10)     -5_555  .      1_555  N
  O3        Ca2       Cl1               62.38(7)     -5_555  .      2_554  N
  O3        Ca2       Cl1              140.43(9)     -5_555  .     -1_556  N
  O3        Ca2       Cl1              76.41(10)     -5_555  .     -2_556  N
  F1        Ca2       Cl1               26.72(8)      1_555  .      1_555  N
  F1        Ca2       Cl1               41.57(6)      1_555  .      2_554  N
  F1        Ca2       Cl1               41.57(6)      1_555  .     -1_556  N
  F1        Ca2       Cl1               26.72(8)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1               68.29(4)      1_555  .      2_554  N
  Cl1       Ca2       Cl1              14.85(14)      1_555  .     -1_556  N
  Cl1       Ca2       Cl1              53.45(17)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1              83.14(12)      2_554  .     -1_556  N
  Cl1       Ca2       Cl1              14.85(14)      2_554  .     -2_556  N
  Cl1       Ca2       Cl1               68.29(4)     -1_556  .     -2_556  N
  Ca1       P1        Ca1               64.67(7)      2_555  .     -1_665  N
  Ca1       P1        Ca2               78.69(4)      2_555  .      1_555  N
  Ca1       P1        O1               135.50(9)      2_555  .      1_555  N
  Ca1       P1        O2               47.70(10)      2_555  .      1_555  N
  Ca1       P1        O3              112.05(12)      2_555  .      1_555  N
  Ca1       P1        O3               60.83(10)      2_555  .     -4_556  N
  Ca1       P1        Ca2               78.67(4)     -1_665  .      1_555  N
  Ca1       P1        O1               135.51(9)     -1_665  .      1_555  N
  Ca1       P1        O2               47.71(10)     -1_665  .      1_555  N
  Ca1       P1        O3               60.83(10)     -1_665  .      1_555  N
  Ca1       P1        O3              112.03(12)     -1_665  .     -4_556  N
  Ca2       P1        O1              135.85(15)      1_555  .      1_555  N
  Ca2       P1        O2              113.78(16)      1_555  .      1_555  N
  Ca2       P1        O3               54.06(10)      1_555  .      1_555  N
  Ca2       P1        O3               54.06(10)      1_555  .     -4_556  N
  O1        P1        O2              110.38(21)      1_555  .      1_555  N
  O1        P1        O3              111.78(13)      1_555  .      1_555  N
  O1        P1        O3              111.78(13)      1_555  .     -4_556  N
  O2        P1        O3              107.61(13)      1_555  .      1_555  N
  O2        P1        O3              107.61(13)      1_555  .     -4_556  N
  O3        P1        O3              107.50(20)      1_555  .     -4_556  N
  Ca1       O1        Ca1              88.96(13)      1_555  .     -2_665  N
  Ca1       O1        P1               132.27(9)      1_555  .      1_555  N
  Ca1       O1        P1               132.25(9)     -2_665  .      1_555  N
  Ca1       O2        Ca1              88.77(14)      2_555  .     -1_665  N
  Ca1       O2        Ca2             114.46(10)      2_555  .      3_665  N
  Ca1       O2        P1              104.68(13)      2_555  .      1_555  N
  Ca1       O2        Ca2             114.47(10)     -1_665  .      3_665  N
  Ca1       O2        P1              104.67(13)     -1_665  .      1_555  N
  Ca2       O2        P1              123.83(22)      3_665  .      1_555  N
  Ca1       O3        Ca2               97.18(8)     -1_665  .      1_555  N
  Ca1       O3        Ca2              101.52(9)     -1_665  .      6_554  N
  Ca1       O3        P1               90.54(12)     -1_665  .      1_555  N
  Ca2       O3        Ca2             119.18(11)      1_555  .      6_554  N
  Ca2       O3        P1               96.48(12)      1_555  .      1_555  N
  Ca2       O3        P1              139.99(15)      6_554  .      1_555  N
  Ca2       F1        Ca2                  120.0      1_555  .      3_555  N
  Ca2       F1        Ca2                  120.0      1_555  .      5_555  N
  Ca2       F1        Cl1                   90.0      1_555  .      1_555  N
  Ca2       F1        Cl1                   90.0      1_555  .      2_554  N
  Ca2       F1        Cl1                   90.0      1_555  .     -1_556  N
  Ca2       F1        Cl1                   90.0      1_555  .     -2_556  N
  Ca2       F1        Ca2                  120.0      3_555  .      5_555  N
  Ca2       F1        Cl1                   90.0      3_555  .      1_555  N
  Ca2       F1        Cl1                   90.0      3_555  .      2_554  N
  Ca2       F1        Cl1                   90.0      3_555  .     -1_556  N
  Ca2       F1        Cl1                   90.0      3_555  .     -2_556  N
  Ca2       F1        Cl1                   90.0      5_555  .      1_555  N
  Ca2       F1        Cl1                   90.0      5_555  .      2_554  N
  Ca2       F1        Cl1                   90.0      5_555  .     -1_556  N
  Ca2       F1        Cl1                   90.0      5_555  .     -2_556  N
  Cl1       F1        Cl1                  180.0      1_555  .      2_554  N
  Cl1       F1        Cl1                 0.0198      1_555  .     -1_556  N
  Cl1       F1        Cl1                  180.0      1_555  .     -2_556  N
  Cl1       F1        Cl1                  180.0      2_554  .     -1_556  N
  Cl1       F1        Cl1                 0.0198      2_554  .     -2_556  N
  Cl1       F1        Cl1                  180.0     -1_556  .     -2_556  N
  Ca2       Cl1       Ca2             87.951(32)      1_555  .      2_555  N
  Ca2       Cl1       Ca2             101.34(10)      1_555  .      3_555  N
  Ca2       Cl1       Ca2             165.15(14)      1_555  .      4_555  N
  Ca2       Cl1       Ca2             101.34(10)      1_555  .      5_555  N
  Ca2       Cl1       Ca2             87.951(32)      1_555  .      6_555  N
  Ca2       Cl1       F1                63.28(8)      1_555  .      1_555  N
  Ca2       Cl1       F1               116.72(8)      1_555  .      2_555  N
  Ca2       Cl1       Cl1              116.72(8)      1_555  .     -1_556  N
  Ca2       Cl1       Cl1               63.28(8)      1_555  .     -2_556  N
  Ca2       Cl1       Ca2             87.951(32)      2_555  .      3_555  N
  Ca2       Cl1       Ca2               80.77(9)      2_555  .      4_555  N
  Ca2       Cl1       Ca2             165.15(14)      2_555  .      5_555  N
  Ca2       Cl1       Ca2               80.77(9)      2_555  .      6_555  N
  Ca2       Cl1       F1               131.57(6)      2_555  .      1_555  N
  Ca2       Cl1       F1                48.43(6)      2_555  .      2_555  N
  Ca2       Cl1       Cl1               48.43(6)      2_555  .     -1_556  N
  Ca2       Cl1       Cl1              131.57(6)      2_555  .     -2_556  N
  Ca2       Cl1       Ca2             87.951(32)      3_555  .      4_555  N
  Ca2       Cl1       Ca2             101.34(10)      3_555  .      5_555  N
  Ca2       Cl1       Ca2             165.15(14)      3_555  .      6_555  N
  Ca2       Cl1       F1                63.28(8)      3_555  .      1_555  N
  Ca2       Cl1       F1               116.72(8)      3_555  .      2_555  N
  Ca2       Cl1       Cl1              116.72(8)      3_555  .     -1_556  N
  Ca2       Cl1       Cl1               63.28(8)      3_555  .     -2_556  N
  Ca2       Cl1       Ca2             87.951(32)      4_555  .      5_555  N
  Ca2       Cl1       Ca2               80.77(9)      4_555  .      6_555  N
  Ca2       Cl1       F1               131.57(6)      4_555  .      1_555  N
  Ca2       Cl1       F1                48.43(6)      4_555  .      2_555  N
  Ca2       Cl1       Cl1               48.43(6)      4_555  .     -1_556  N
  Ca2       Cl1       Cl1              131.57(6)      4_555  .     -2_556  N
  Ca2       Cl1       Ca2             87.951(32)      5_555  .      6_555  N
  Ca2       Cl1       F1                63.28(8)      5_555  .      1_555  N
  Ca2       Cl1       F1               116.72(8)      5_555  .      2_555  N
  Ca2       Cl1       Cl1              116.72(8)      5_555  .     -1_556  N
  Ca2       Cl1       Cl1               63.28(8)      5_555  .     -2_556  N
  Ca2       Cl1       F1               131.57(6)      6_555  .      1_555  N
  Ca2       Cl1       F1                48.43(6)      6_555  .      2_555  N
  Ca2       Cl1       Cl1               48.43(6)      6_555  .     -1_556  N
  Ca2       Cl1       Cl1              131.57(6)      6_555  .     -2_556  N
  F1        Cl1       F1                   180.0      1_555  .      2_555  N
  F1        Cl1       Cl1                  180.0      1_555  .     -1_556  N
  F1        Cl1       Cl1                    0.0      1_555  .     -2_556  N
  F1        Cl1       Cl1                    0.0      2_555  .     -1_556  N
  F1        Cl1       Cl1                  180.0      2_555  .     -2_556  N
  Cl1       Cl1       Cl1                  180.0     -1_556  .     -2_556  N

# Powder diffraction data for histogram  1
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details
; ?
;

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

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;

_diffrn_ambient_temperature       ?
_diffrn_source                    ?
_diffrn_source_target             ?
_diffrn_source_type               ?
_diffrn_measurement_device_type   ?
_diffrn_detector                  ?
_diffrn_detector_type             ?       # make or model of detector

_pd_meas_scan_method              ?       # options are 'step', 'cont',
                                          # 'tof', 'fixed' or
                                          # 'disp' (= dispersive)
_pd_meas_special_details
;  ?
;

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

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

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

_diffrn_radiation_monochromator   ?

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

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

# 10. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial               ?       # perpendicular to
                                          # equatorial plane

_pd_spec_size_equat               ?       # parallel to
                                          # scattering vector
                                          # in transmission

_pd_spec_size_thick               ?       # parallel to
                                          # scattering vector
                                          # in reflection

_pd_spec_mounting                         # This field should be
                                          # used to give details of the
                                          # container.
; ?
;

_pd_spec_mount_mode               ?       # options are 'reflection'
                                          # or 'transmission'

_pd_spec_shape                    ?       # options are 'cylinder'
                                          # 'flat_sheet' or 'irregular'


loop_ _atom_type_symbol
      _atom_type_number_in_cell
      _atom_type_scat_dispersion_real
      _atom_type_scat_dispersion_imag
      _atom_type_scat_Cromer_Mann_a1
      _atom_type_scat_Cromer_Mann_a2
      _atom_type_scat_Cromer_Mann_a3
      _atom_type_scat_Cromer_Mann_a4
      _atom_type_scat_Cromer_Mann_b1
      _atom_type_scat_Cromer_Mann_b2
      _atom_type_scat_Cromer_Mann_b3
      _atom_type_scat_Cromer_Mann_b4
      _atom_type_scat_Cromer_Mann_c
      _atom_type_scat_source
  Ca        10.0    0.000    0.000
 8.62660 10.4421 7.38730 0.65990 1.58990 85.7484 1.02110 178.437 1.37510 
  International_Tables_Vol_C
  P          6.0    0.000    0.000
 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080 68.1645 1.11490 
  International_Tables_Vol_C
  O         24.0    0.000    0.000
 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 
  International_Tables_Vol_C
  F          0.521    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         1.479    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              0.0478
_pd_proc_ls_prof_wR_factor             0.0637
_pd_proc_ls_prof_wR_expected           0.0582
_refine_ls_R_Fsqd_factor               0.06359

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  4 terms.
 Shifted Chebyshev function of 1st kind
      1:    214.245     2:   -202.210     3:    87.0729     4:   -33.2654    
;

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

_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =    0.000 #2(GV)   =  -14.219 #3(GW)   =   20.314
 #4(LX)   =    2.647 #5(LY)   =   10.523 #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                 2010-01-22T10:56:05
_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              4.99206
_pd_proc_2theta_range_max              124.98206
_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
  1056.0    0.0         598.35413   .
  1120.0    0.0         598.19354   .
  1082.0    0.0         598.03314   .
  1006.0    0.0         597.87256   .
  1028.0    0.0         597.71210   .
  1041.0    0.0         597.55176   .
  1084.0    0.0         597.39136   .
  1064.0    0.0         597.23096   .
  1114.0    0.0         597.07068   .
  1032.0    0.0         596.91040   .
  1102.0    0.0         596.75018   .
  1070.0    0.0         596.58990   .
  1037.0    0.0         596.42981   .
  1036.0    0.0         596.26965   .
  1054.0    0.0         596.10956   .
  1045.0    0.0         595.94952   .
  1121.0    0.0         595.78949   .
  1064.0    0.0         595.62946   .
  1039.0    0.0         595.46954   .
  1022.0    0.0         595.30969   .
  1080.0    0.0         595.14972   .
  1060.0    0.0         594.98993   .
  1041.0    0.0         594.83014   .
  1039.0    0.0         594.67035   .
  1093.0    0.0         594.51062   .
  1077.0    0.0         594.35095   .
  1018.0    0.0         594.19122   .
  1075.0    0.0         594.03168   .
  1055.0    0.0         593.87195   .
  1063.0    0.0         593.71246   .
  1023.0    0.0         593.55292   .
  1059.0    0.0         593.39343   .
  1037.0    0.0         593.23401   .
  1061.0    0.0         593.07452   .
  1064.0    0.0         592.91522   .
  1038.0    0.0         592.75586   .
  1053.0    0.0         592.59650   .
  1087.0    0.0         592.43732   .
  1074.0    0.0         592.27802   .
  1070.0    0.0         592.11884   .
  1065.0    0.0         591.95972   .
  1102.0    0.0         591.80054   .
  1030.0    0.0         591.64142   .
  1117.0    0.0         591.48236   .
  1079.0    0.0         591.32336   .
  1065.0    0.0         591.16437   .
  1083.0    0.0         591.00543   .
  1064.0    0.0         590.84656   .
  1044.0    0.0         590.68762   .
  1048.0    0.0         590.52869   .
  1056.0    0.0         590.37000   .
  1098.0    0.0         590.21118   .
  1056.0    0.0         590.05243   .
  1079.0    0.0         589.89380   .
  1047.0    0.0         589.73511   .
  1032.0    0.0         589.57642   .
  1069.0    0.0         589.41785   .
  1107.0    0.0         589.25928   .
  1048.0    0.0         589.10077   .
  1042.0    0.0         588.94226   .
  1049.0    0.0         588.78381   .
  1059.0    0.0         588.62537   .
  1058.0    0.0         588.46698   .
  1128.0    0.0         588.30865   .
  1064.0    0.0         588.15027   .
  1043.0    0.0         587.99200   .
  1044.0    0.0         587.83380   .
  1077.0    0.0         587.67560   .
  1049.0    0.0         587.51740   .
  1063.0    0.0         587.35925   .
  1035.0    0.0         587.20117   .
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  84.0      0.01190     65.89535    95.70040
  98.0      0.01020     65.86893    94.14446
  108.0     0.00926     65.84248    92.61669
  95.0     .            .           .
_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  231.530    225.406    180.00   8.28872  10.03
   0   1   1 o  211.907    201.459     0.00    5.26087   8.19
   1   1   0 o  38.266     25.935     180.00   4.78549   0.57
   0   2   0 o  224.344    133.437    180.00   4.14436   2.49
   1   1   1 o  256.725    238.045     0.00    3.91503   5.24
   0   2   1 o  328.684    359.151     0.00    3.54001   5.34
   0   0   2 o  13219.747  13329.774  180.00   3.40396  36.66
   0   1   2 o  87.348     80.611     180.00   3.14878   1.46
   1   2   0 o  2223.667   2148.933   180.00   3.13284  13.76
   2   1   0 o   7.174      6.621     180.00   3.13284   0.10
   1   2   1 o  9110.428   9296.790   180.00   2.84597  93.46
   2   1   1 o  4129.242   4214.121   180.00   2.84597  42.57
   1   1   2 o  9462.021   9498.499    0.00    2.77382  99.61
   0   3   0 o  21266.473  21546.402   0.00    2.76291 100.00
   0   2   2 o  2357.354   2235.329   180.00   2.63043  21.03
   0   3   1 o  866.327    654.448     0.00    2.56011   6.78
   2   2   0 o  215.588    283.549     0.00    2.39275   0.80
   1   2   2 o  296.023    291.086    180.00   2.30515   1.82
   2   1   2 o  1265.808   1243.698    0.00    2.30515   8.13
   3   1   0 o  8633.392   8296.099    0.00    2.29888  25.99
   1   3   0 o  912.400    876.646    180.00   2.29888   2.76
   2   2   1 o  111.312    105.330    180.00   2.25738   0.70
   0   1   3 o  35.684     31.782      0.00    2.18876   0.21
   1   3   1 o  149.668    147.564    180.00   2.17805   0.76
   3   1   1 o  1537.348   1513.207    0.00    2.17805   8.71
   0   3   2 o  870.335    861.076     0.00    2.14520   4.72
   0   4   0 o  741.968    634.437     0.00    2.07218   1.91
   1   1   3 o  1748.092   1535.707    0.00    2.05045   9.17
   0   2   3 o  876.355    858.651     0.00    1.99045   4.22
   0   4   1 o  108.948    116.463     0.00    1.98238   0.53
   2   2   2 o  11438.438  11295.245   0.00    1.95752  52.10
   3   1   2 o  1353.932   1289.845   180.00   1.90511   5.70
   1   3   2 o  1600.682   1525.090   180.00   1.90511   6.72
   3   2   0 o  3203.536   3060.831   180.00   1.90156   6.41
   2   3   0 o  42.417     40.179      0.00    1.90156   0.10
   2   1   3 o  3520.495   3395.199    0.00    1.83781  14.56
   1   2   3 o  6983.772   6736.724    0.00    1.83781  28.70
   3   2   1 o  3352.599   3370.892    0.00    1.83146  12.72
   2   3   1 o  2874.580   2890.180    0.00    1.83146  10.85
   1   4   0 o  6861.271   6258.466    0.00    1.80875  12.33
   4   1   0 o  4336.962   3946.648    0.00    1.80875   7.98
   0   4   2 o  3224.121   3160.653   180.00   1.77001  11.73
   0   3   3 o  542.336    574.051    180.00   1.75362   1.93
   4   1   1 o  13.126     18.048      0.00    1.74810   0.05
   1   4   1 o  10.767     14.296      0.00    1.74810   0.04
   0   0   4 o  33399.430  34956.484   0.00    1.70198  20.11
   0   1   4 o  602.325    592.628    180.00   1.66720   2.03
   3   2   2 o  24.187     25.589      0.00    1.66009   0.08
   2   3   2 o  1944.080   2052.793   180.00   1.66009   5.96
   0   5   0 o  61.692     63.934      0.00    1.65774   0.11
   2   2   3 o  57.757     67.001     180.00   1.64655   0.16
   3   1   3 o  1150.779   1151.599   180.00   1.61500   3.48
   1   3   3 o  1438.378   1439.374   180.00   1.61500   4.23
   0   5   1 o  986.429    942.497     0.00    1.61068   2.65
   1   1   4 o  24.437     22.952      0.00    1.60358   0.07
   1   4   2 o  850.601    737.348     0.00    1.59726   2.47
   4   1   2 o  359.564    311.759     0.00    1.59726   1.04
   3   3   0 o  1355.566   1243.807    0.00    1.59516   1.86
   0   2   4 o  37.921     65.463     180.00   1.57439   0.16
   2   4   0 o  56.762     70.368     180.00   1.56642   0.10
   4   2   0 o  3253.035   3817.291   180.00   1.56642   4.26
   3   3   1 o  1392.450   1524.104    0.00    1.55310   3.63
   0   4   3 o   9.819     12.003     180.00   1.53021   0.04
   4   2   1 o  1113.542   1184.865   180.00   1.52653   2.82
   2   4   1 o  650.278    690.429    180.00   1.52653   1.59
   1   2   4 o  879.987    862.731    180.00   1.49553   2.40
   2   1   4 o  1656.899   1626.149   180.00   1.49553   4.28
   0   5   2 o  3427.076   3180.310   180.00   1.49040   8.19
   5   1   0 o   6.356      4.997      0.00    1.48870   0.02
   1   5   0 o  1649.376   1481.822   180.00   1.48870   1.94
   3   2   3 o  215.984    211.578    180.00   1.45751   0.58
   2   3   3 o  2855.092   2804.924   180.00   1.45751   6.66
   1   5   1 o  4729.688   4579.422   180.00   1.45433  10.52
   5   1   1 o  768.979    744.004    180.00   1.45433   1.75
   0   3   4 o  4601.219   4282.425    0.00    1.44910  11.28
   3   3   2 o  1415.052   1392.177    0.00    1.44443   3.27
   2   4   2 o  1380.708   1401.693    0.00    1.42298   2.90
   4   2   2 o  695.201    706.071     0.00    1.42298   1.50
   1   4   3 o  47.704     68.057     180.00   1.41443   0.10
   4   1   3 o  264.290    380.375    180.00   1.41443   0.58
   2   2   4 o   3.453      8.263     180.00   1.38691   0.01
   0   6   0 o  133.948    479.452     0.00    1.38145   0.16
   1   3   4 o  58.608     113.888    180.00   1.36789   0.14
   3   1   4 o  48.646     84.641      0.00    1.36789   0.09
   5   1   2 o  146.088    180.352    180.00   1.36396   0.28
   1   5   2 o  1345.180   1665.553    0.00    1.36396   2.63
   3   4   0 o  202.046    244.645    180.00   1.36266   0.19
   4   3   0 o  632.266    770.510     0.00    1.36266   0.61
   0   6   1 o  11.486      9.322      0.00    1.35386   0.03
   0   5   3 o  106.039    139.906     0.00    1.33861   0.20
   0   1   5 o  -0.498     61.721      0.00    1.34358   0.00
   3   4   1 o  1892.725   1982.359    0.00    1.33615   3.45
   4   3   1 o  131.527    137.640    180.00   1.33615   0.24
   2   5   0 o  4578.652   4839.562    0.00    1.32726   4.10
   5   2   0 o  1671.761   1766.344    0.00    1.32726   1.49
   0   4   4 o  97.943     125.182     0.00    1.31522   0.21
   1   1   5 o  138.847    204.831     0.00    1.30961   0.28
   3   3   3 o  85.183     91.493     180.00   1.30501   0.19
   2   5   1 o  771.071    911.192    180.00   1.30273   1.39
   5   2   1 o  162.946    194.109    180.00   1.30273   0.31
   0   2   5 o  231.628    306.051     0.00    1.29356   0.44
   2   4   3 o  580.945    579.479     0.00    1.28913   1.02
   4   2   3 o  2359.840   2353.845    0.00    1.28913   4.16
   0   6   2 o  1413.550   1398.462    0.00    1.28005   2.53
   3   2   4 o  1364.038   1205.578   180.00   1.26819   2.42
   2   3   4 o  29.054     25.185      0.00    1.26819   0.06
   4   3   2 o  2970.339   2863.936   180.00   1.26506   4.91
   3   4   2 o  27.462     26.064     180.00   1.26506   0.06
   6   1   0 o  754.317    744.430    180.00   1.26402   0.63
   1   6   0 o  1185.301   1170.222   180.00   1.26402   0.96
   1   2   5 o  2992.171   2545.031   180.00   1.24874   5.35
   2   1   5 o  1147.539   974.848    180.00   1.24874   2.07
   1   5   3 o  3329.850   3024.902    0.00    1.24476   5.52
   5   1   3 o  186.841    167.682     0.00    1.24476   0.35
   1   6   1 o  119.489    111.241    180.00   1.24278   0.20
   6   1   1 o  376.426    352.031    180.00   1.24278   0.58
   1   4   4 o  1770.124   1659.313    0.00    1.23951   2.99
   4   1   4 o  2084.257   1952.018    0.00    1.23951   3.56
   2   5   2 o  725.256    698.400     0.00    1.23658   1.20
   5   2   2 o  5784.034   5578.903    0.00    1.23658   9.19
   0   3   5 o  165.630    116.967     0.00    1.22133   0.27
   4   4   0 o  4753.801   3842.442    0.00    1.19637   3.57
   0   5   4 o  233.511    189.541     0.00    1.18753   0.37
   1   6   2 o   2.472      2.275      0.00    1.18496   0.00
   6   1   2 o  795.396    738.341     0.00    1.18496   1.15
   5   3   0 o  1037.949   981.063     0.00    1.18410   0.76
   3   5   0 o   8.578      8.061      0.00    1.18410   0.01
   0   7   0 o  31.879     29.951      0.00    1.18410   0.03
   2   2   5 o  137.010    131.201    180.00   1.18340   0.22
   0   6   3 o  326.863    274.810    180.00   1.18000   0.49
   4   4   1 o  1158.730   1005.976   180.00   1.17832   1.62
   3   1   5 o  561.950    499.969     0.00    1.17152   0.89
   1   3   5 o  104.427    93.988     180.00   1.17152   0.15
   3   4   3 o  3240.469   2894.795   180.00   1.16822   4.67
   4   3   3 o   0.252      0.213     180.00   1.16822   0.00
   0   7   1 o   3.130      2.365      0.00    1.16659   0.01
   3   5   1 o  84.369     69.280     180.00   1.16659   0.12
   5   3   1 o  68.502     56.409      0.00    1.16659   0.09
   3   3   4 o  766.771    610.588     0.00    1.16388   1.14
   4   2   4 o  2411.864   2206.555   180.00   1.15258   3.59
   2   4   4 o  1766.714   1616.711   180.00   1.15258   2.62
   6   2   0 o  326.867    282.806    180.00   1.14944   0.24
   2   6   0 o  89.645     78.391     180.00   1.14944   0.06
   5   2   3 o  180.470    132.776     0.00    1.14569   0.27
   2   5   3 o  1293.522   968.075     0.00    1.14569   1.83
   0   4   5 o  146.925    84.267      0.00    1.13792   0.22
   0   0   6 o  8900.881   8945.492   180.00   1.13465   2.28
   6   2   1 o   1.160      1.097     180.00   1.13340   0.00
   2   6   1 o  118.650    113.658     0.00    1.13340   0.16
   4   4   2 o  157.866    134.608    180.00   1.12869   0.21
   0   1   6 o  422.444    352.958    180.00   1.12417   0.67
   5   1   4 o  112.371    103.312    180.00   1.12053   0.18
   1   5   4 o  2532.334   2349.165   180.00   1.12053   3.61
   0   7   2 o  1344.806   1318.026   180.00   1.11837   1.83
   3   5   2 o  1005.494   985.543    180.00   1.11837   1.36
   5   3   2 o  2330.977   2284.228   180.00   1.11837   3.19
   2   3   5 o  914.654    730.786     0.00    1.10705   1.32
   3   2   5 o  2158.291   1727.581    0.00    1.10705   3.09
   1   6   3 o  29.539     24.505     180.00   1.10427   0.04
   6   1   3 o  359.756    304.123     0.00    1.10427   0.47
   1   1   6 o  3217.570   2684.139    0.00    1.10404   4.80
   7   1   0 o  4095.943   3475.602    0.00    1.09787   2.72
   1   7   0 o  1180.896   1001.548    0.00    1.09787   0.79
   0   2   6 o  457.294    396.184    180.00   1.09438   0.68
   6   2   2 o  146.979    111.176     0.00    1.08903   0.19
   2   6   2 o  738.295    563.291    180.00   1.08903   0.95
   4   1   5 o   0.506      0.221      0.00    1.08782   0.00
   1   4   5 o   1.194      0.680      0.00    1.08782   0.00
   1   7   1 o  182.299    61.915     180.00   1.08386   0.23
   7   1   1 o  149.570    53.767      0.00    1.08386   0.18
   0   6   4 o  463.106    285.369     0.00    1.07260   0.61
   1   2   6 o   5.049      4.509     180.00   1.06684   0.01
   2   1   6 o  327.916    291.297    180.00   1.06684   0.47
   4   3   4 o  423.424    319.030     0.00    1.06373   0.55
   3   4   4 o  416.113    312.866    180.00   1.06373   0.54
   4   5   0 o  101.592    79.362      0.00    1.06126   0.06
   5   4   0 o  160.938    123.653    180.00   1.06126   0.10
   4   4   3 o  14.588     20.809      0.00    1.05831   0.02
   0   5   5 o  523.661    580.405     0.00    1.05217   0.70
   3   5   3 o  201.655    216.854     0.00    1.04979   0.26
   0   7   3 o  401.010    431.414    180.00   1.04979   0.52
   5   3   3 o  50.567     54.414     180.00   1.04979   0.07
   0   3   6 o  125.858    135.581    180.00   1.04959   0.18
   5   4   1 o  624.632    668.347     0.00    1.04860   0.78
   4   5   1 o  375.741    402.856    180.00   1.04860   0.49
   2   5   4 o  1122.518   1140.200    0.00    1.04663   1.50
   5   2   4 o   1.576      1.636      0.00    1.04663   0.01
   1   7   2 o  1309.564   1194.138    0.00    1.04487   1.66
   7   1   2 o  152.545    139.230    180.00   1.04487   0.19
   6   3   0 o  76.925     68.068     180.00   1.04428   0.05
   3   6   0 o  26.575     23.450     180.00   1.04428   0.02
   0   8   0 o  2223.738   2257.566    0.00    1.03609   1.40
   3   3   5 o  779.890    809.541     0.00    1.03562   1.07
   6   3   1 o  442.764    455.560     0.00    1.03221   0.57
   3   6   1 o  2281.332   2346.531    0.00    1.03221   2.89
   2   2   6 o  1830.864   1605.980    0.00    1.02522   2.57
   2   4   5 o  263.176    205.265    180.00   1.02763   0.35
   4   2   5 o  554.734    428.073    180.00   1.02763   0.76
   0   8   1 o   1.629      1.509     180.00   1.02430   0.00
   6   2   3 o   7.153      6.276      0.00    1.02540   0.01
   2   6   3 o  110.430    97.478      0.00    1.02540   0.13
   1   3   6 o  94.834     120.010    180.00   1.01747   0.15
   3   1   6 o  1760.038   2159.139   180.00   1.01747   2.45
   1   6   4 o  564.067    599.470    180.00   1.01477   0.76
   6   1   4 o  1290.358   1370.403   180.00   1.01477   1.72
   5   4   2 o  24.319     28.687     180.00   1.01316   0.03
   4   5   2 o  10.307     12.461     180.00   1.01316   0.02
   7   2   0 o  577.869    664.725    180.00   1.01263   0.37
   2   7   0 o  325.250    375.595    180.00   1.01263   0.22
   5   1   5 o  368.543    344.114    180.00   1.00472   0.51
   1   5   5 o  2088.298   1952.211   180.00   1.00472   2.84
   7   2   1 o  76.414     85.705      0.00    1.00161   0.10
   2   7   1 o  326.533    365.656     0.00    1.00161   0.44
   3   6   2 o  2475.595   2600.737    0.00    0.99836   3.21
   6   3   2 o  1938.768   2037.704    0.00    0.99836   2.53
   0   4   6 o  1048.597   1021.596   180.00   0.99522   1.53
   0   8   2 o  2277.369   2556.667   180.00   0.99119   2.98
   7   1   3 o  401.605    507.806    180.00   0.98829   0.51
   1   7   3 o  15.497     20.551      0.00    0.98829   0.02
   4   4   4 o  2454.219   2543.748    0.00    0.97876   3.36
   2   3   6 o  650.564    686.088    180.00   0.97438   0.93
   3   2   6 o   7.897      8.269      0.00    0.97438   0.01
   3   5   4 o   9.070      9.631      0.00    0.97200   0.01
   0   7   4 o  40.707     43.345      0.00    0.97200   0.05
   5   3   4 o  369.236    393.655     0.00    0.97200   0.50
   2   7   2 o  32.190     38.840      0.00    0.97059   0.05
   7   2   2 o   4.504      5.691      0.00    0.97059   0.01
   1   8   0 o  202.633    264.635     0.00    0.97012   0.12
   8   1   0 o  112.873    147.459    180.00   0.97012   0.07
   0   6   5 o   0.165      0.512      0.00    0.96973   0.00
   0   1   7 o   4.928     18.162     180.00   0.96593   0.01
   4   3   5 o  67.316     71.582     180.00   0.96316   0.09
   3   4   5 o  550.679    586.787     0.00    0.96316   0.76
   5   4   3 o  211.002    215.020    180.00   0.96133   0.28
   4   5   3 o  234.066    238.630     0.00    0.96133   0.31
   1   4   6 o  77.763     79.151      0.00    0.96118   0.12
   4   1   6 o  122.631    124.625     0.00    0.96118   0.17
   8   1   1 o  100.788    102.834    180.00   0.96042   0.12
   1   8   1 o  194.599    198.771    180.00   0.96042   0.25
   5   5   0 o  964.651    1127.706    0.00    0.95710   0.62
   1   1   7 o   7.672      7.293      0.00    0.95308   0.02
   6   2   4 o  650.730    601.315    180.00   0.95255   0.90
   2   6   4 o  10.585      9.455     180.00   0.95255   0.02
   4   6   0 o  52.710     68.981      0.00    0.95078   0.04
   6   4   0 o  276.454    364.062    180.00   0.95078   0.19
   2   5   5 o  270.231    332.809    180.00   0.95042   0.40
   5   2   5 o  61.097     76.319     180.00   0.95042   0.10
   3   6   3 o  961.703    1078.058   180.00   0.94866   1.32
   6   3   3 o   0.038      0.819      0.00    0.94866   0.01
   5   5   1 o  556.032    669.982    180.00   0.94778   0.74
   0   2   7 o   5.561      7.489      0.00    0.94684   0.01
   0   8   3 o  12.947     48.333      0.00    0.94250   0.02
   6   4   1 o  30.583     57.664      0.00    0.94164   0.04
   4   6   1 o   0.315      0.645      0.00    0.94164   0.00
   0   5   6 o  805.144    777.642    180.00   0.93633   1.21
   1   8   2 o   0.344      0.511     180.00   0.93297   0.01
   8   1   2 o  135.651    141.970    180.00   0.93297   0.19
   3   7   0 o  480.845    489.162    180.00   0.93255   0.32
   7   3   0 o  24.066     24.503      0.00    0.93255   0.02
   2   1   7 o  582.883    652.689     0.00    0.92883   0.92
   1   2   7 o  983.221    1099.337    0.00    0.92883   1.52
   6   1   5 o  96.201     121.666    180.00   0.92637   0.14
   1   6   5 o  61.597     78.406     180.00   0.92637   0.09
   2   7   3 o  158.992    184.551    180.00   0.92474   0.24
   7   2   3 o  232.691    267.143    180.00   0.92474   0.33
   3   3   6 o  409.517    467.652     0.00    0.92461   0.64
   7   3   1 o  114.175    133.401     0.00    0.92393   0.17
   3   7   1 o  108.788    127.854     0.00    0.92393   0.17
   1   7   4 o  188.610    222.348     0.00    0.92258   0.30
   7   1   4 o  1957.910   2284.334    0.00    0.92258   2.87
   5   5   2 o  933.275    1159.119    0.00    0.92137   1.33
   0   9   0 o  267.474    322.877     0.00    0.92097   0.19
   4   2   6 o  185.634    158.941     0.00    0.91891   0.27
   2   4   6 o  76.484     65.699     180.00   0.91891   0.11
   0   3   7 o  93.438     69.626     180.00   0.91738   0.14
   6   4   2 o  13.572      7.606     180.00   0.91573   0.02
   4   6   2 o  60.699     30.319     180.00   0.91573   0.08
   0   9   1 o  436.732    312.189     0.00    0.91266   0.60
   8   2   0 o  468.093    401.179     0.00    0.90437   0.32
   2   8   0 o  968.939    824.364     0.00    0.90437   0.70
   1   5   6 o  26.582     26.023      0.00    0.90242   0.04
   5   1   6 o  316.831    310.400    180.00   0.90242   0.49
   2   2   7 o  11.236     10.196      0.00    0.90098   0.02
   5   4   4 o  173.713    165.801    180.00   0.90054   0.26
   4   5   4 o  83.685     79.773     180.00   0.90054   0.13
   3   7   2 o   7.987      7.593     180.00   0.89941   0.01
   7   3   2 o  96.210     90.428     180.00   0.89941   0.15
   4   4   5 o  608.156    641.737    180.00   0.89873   0.91
   8   2   1 o  265.445    199.768     0.00    0.89650   0.37
   2   8   1 o  25.829     19.719      0.00    0.89650   0.03
   1   3   7 o  39.576     28.190     180.00   0.89570   0.06
   3   1   7 o  483.648    345.837    180.00   0.89570   0.78
   0   7   5 o  21.827     11.081     180.00   0.89349   0.03
   5   3   5 o  28.109     13.369      0.00    0.89349   0.04
   3   5   5 o  22.177     10.317     180.00   0.89349   0.03
   1   8   3 o  239.811    129.845     0.00    0.89203   0.34
   8   1   3 o   0.443      0.190     180.00   0.89203   0.00
   6   3   4 o  10.241      6.526     180.00   0.89009   0.02
   3   6   4 o  37.553     24.350     180.00   0.89009   0.06
   0   9   2 o  985.961    800.090     0.00    0.88900   1.48
   0   8   4 o  929.058    766.446     0.00    0.88500   1.44
   5   5   3 o  659.831    484.846     0.00    0.88187   1.01
   0   4   7 o  93.872     49.756     180.00   0.88041   0.16
   2   6   5 o  179.149    117.407     0.00    0.87831   0.28
   6   2   5 o   0.786      0.321      0.00    0.87831   0.00
   6   4   3 o  33.530     25.864     180.00   0.87692   0.05
   4   6   3 o   3.546      2.782     180.00   0.87692   0.01
   0   6   6 o  816.781    637.323     0.00    0.87681   1.39
   2   8   2 o  170.749    170.647     0.00    0.87405   0.28
   8   2   2 o  1419.786   1418.960    0.00    0.87405   2.30
   4   3   6 o  1016.957   961.382    180.00   0.87195   1.77
   3   4   6 o  74.444     69.831     180.00   0.87195   0.15
   2   7   4 o  471.776    430.786    180.00   0.87025   0.81
   7   2   4 o  457.481    417.665    180.00   0.87025   0.78
   1   9   0 o  204.649    240.874    180.00   0.86889   0.17
   5   6   0 o  43.436     51.303     180.00   0.86889   0.04
   9   1   0 o  282.587    331.494    180.00   0.86889   0.23
   6   5   0 o  779.247    912.080    180.00   0.86889   0.63
_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              0.869
_reflns_d_resolution_low               8.289
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
