data_APS-35_publ

_pd_block_id
  2010-01-22T11:01|APS-35|Matthias_Gottschalk|STOE_Stadi_P

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2010-01-22T11:01
_audit_author_name                     "Matthias Gottschalk"
_audit_update_record
; 2010-01-22T11:01  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           40
_refine_ls_goodness_of_fit_all         1.04
_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                         9.50806(13)
_cell_length_b                         9.50806
_cell_length_c                         6.83997(10)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           535.511(17)
_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       0.0014(6)    1.0        Uiso   0.0240(9)     4
Ca
Ca2    -0.0037(4)    0.25188(32)  0.25         1.0        Uiso   0.0259(8)     6
P 
P1      0.3708(4)    0.4029(4)    0.25         1.0        Uiso   0.0253(11)    6
O 
O1      0.4846(8)    0.3322(8)    0.25         1.0        Uiso   0.0124(22)    6
O 
O2      0.4639(9)    0.5878(8)    0.25         1.0        Uiso   0.0217(24)    6
O 
O3      0.2584(6)    0.3450(6)    0.0679(6)    1.0        Uiso   0.0154(16)   12
F 
F1      0.0          0.0          0.25         0.480(19)  Uiso   0.032(8)      2
Cl
Cl1     0.0          0.0          0.4064(21)   0.260(10)  Uiso   0.040(6)      4
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ca5 Cl0.52 F0.48 O12 P3"
_chemical_formula_weight               512.86
_cell_formula_units_Z                  2

# MOLECULAR GEOMETRY

loop_
      _geom_bond_atom_site_label_1
      _geom_bond_atom_site_label_2
      _geom_bond_distance
      _geom_bond_site_symmetry_1
      _geom_bond_site_symmetry_2
      _geom_bond_publ_flag
  Ca1       Ca1               3.439(8)  .     -2_664  N
  Ca1       Ca1               3.401(8)  .     -2_665  N
  Ca1       Ca2             3.9674(30)  .      1_655  N
  Ca1       Ca2             4.0170(29)  .      2_654  N
  Ca1       Ca2             3.9682(30)  .      3_665  N
  Ca1       Ca2             4.0175(29)  .      4_664  N
  Ca1       Ca2             3.9680(30)  .      5_555  N
  Ca1       Ca2             4.0178(29)  .      6_554  N
  Ca1       P1              3.6208(35)  .      1_555  N
  Ca1       P1              3.2034(34)  .      2_654  N
  Ca1       P1              3.6200(35)  .      3_655  N
  Ca1       P1              3.2042(34)  .      4_664  N
  Ca1       P1              3.6203(35)  .      5_665  N
  Ca1       P1              3.2037(34)  .      6_554  N
  Ca1       O1                2.423(5)  .      1_555  N
  Ca1       O1                2.422(5)  .      3_655  N
  Ca1       O1                2.423(5)  .      5_665  N
  Ca1       O2                2.447(6)  .      2_654  N
  Ca1       O2                2.448(6)  .      4_664  N
  Ca1       O2                2.447(6)  .      6_554  N
  Ca1       O3                2.812(5)  .     -1_665  N
  Ca1       O3                2.812(5)  .     -3_555  N
  Ca1       O3                2.811(5)  .     -5_655  N
  Ca2       Ca1             3.9674(30)  .      1_455  N
  Ca2       Ca1             4.0178(29)  .      2_555  N
  Ca2       Ca1             4.0175(29)  .     -1_665  N
  Ca2       Ca1             3.9682(30)  .     -2_565  N
  Ca2       Ca2             4.1853(14)  .      2_554  N
  Ca2       Ca2             4.1853(14)  .      2_555  N
  Ca2       Ca2               4.179(4)  .      3_555  N
  Ca2       Ca2               4.179(4)  .      5_555  N
  Ca2       Ca2             4.1853(14)  .      6_554  N
  Ca2       Ca2             4.1853(14)  .      6_555  N
  Ca2       P1                3.102(5)  .      1_555  N
  Ca2       P1                3.384(5)  .      3_555  N
  Ca2       P1                3.430(5)  .      5_565  N
  Ca2       O1                2.774(8)  .      3_555  N
  Ca2       O2                2.344(7)  .      5_565  N
  Ca2       O3                2.517(6)  .      1_555  N
  Ca2       O3                2.324(4)  .      2_555  N
  Ca2       O3                2.517(6)  .     -4_555  N
  Ca2       O3                2.324(4)  .     -5_555  N
  Ca2       F1              2.4126(25)  .      1_555  N
  Ca2       Cl1               2.639(6)  .      1_555  N
  Ca2       Cl1              3.368(11)  .      2_554  N
  Ca2       Cl1              3.368(11)  .     -1_556  N
  Ca2       Cl1               2.639(6)  .     -2_555  N
  P1        Ca1             3.6208(35)  .      1_555  N
  P1        Ca1             3.2037(34)  .      2_555  N
  P1        Ca1             3.2042(34)  .     -1_665  N
  P1        Ca1             3.6200(35)  .     -2_665  N
  P1        Ca2               3.102(5)  .      1_555  N
  P1        Ca2               3.430(5)  .      3_665  N
  P1        Ca2               3.384(5)  .      5_555  N
  P1        O1                1.534(8)  .      1_555  N
  P1        O2                1.522(7)  .      1_555  N
  P1        O3                1.552(5)  .      1_555  N
  P1        O3                1.552(5)  .     -4_555  N
  O1        Ca1               2.423(5)  .      1_555  N
  O1        Ca1               2.422(5)  .     -2_665  N
  O1        Ca2               2.774(8)  .      5_555  N
  O1        P1                1.534(8)  .      1_555  N
  O2        Ca1               2.447(6)  .      2_555  N
  O2        Ca1               2.448(6)  .     -1_665  N
  O2        Ca2               2.344(7)  .      3_665  N
  O2        P1                1.522(7)  .      1_555  N
  O3        Ca1               2.812(5)  .     -1_665  N
  O3        Ca2               2.517(6)  .      1_555  N
  O3        Ca2               2.324(4)  .      6_554  N
  O3        P1                1.552(5)  .      1_555  N
  F1        Ca2             2.4126(25)  .      1_555  N
  F1        Ca2             2.4126(25)  .      3_555  N
  F1        Ca2             2.4126(25)  .      5_555  N
  F1        Cl1              1.070(15)  .      1_555  N
  F1        Cl1              2.350(15)  .      2_554  N
  F1        Cl1              2.350(15)  .     -1_556  N
  F1        Cl1              1.070(15)  .     -2_555  N
  Cl1       Ca2               2.639(6)  .      1_555  N
  Cl1       Ca2              3.368(11)  .      2_555  N
  Cl1       Ca2               2.639(6)  .      3_555  N
  Cl1       Ca2              3.368(11)  .      4_555  N
  Cl1       Ca2               2.639(6)  .      5_555  N
  Cl1       Ca2              3.368(11)  .      6_555  N
  Cl1       F1               1.070(15)  .      1_555  N
  Cl1       F1               2.350(15)  .      2_555  N
  Cl1       Cl1              1.280(29)  .     -1_556  N
  Cl1       Cl1              2.140(29)  .     -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                57.55(8)     -2_664  .      2_654  N
  Ca1       Ca1       P1                57.54(8)     -2_664  .      4_664  N
  Ca1       Ca1       P1                57.54(8)     -2_664  .      6_554  N
  Ca1       Ca1       O1              134.56(13)     -2_665  .      1_555  N
  Ca1       Ca1       O1              134.60(13)     -2_665  .      3_655  N
  Ca1       Ca1       O1              134.59(13)     -2_665  .      5_665  N
  Ca1       Ca1       O2               45.38(15)     -2_665  .      2_654  N
  Ca1       Ca1       O2               45.37(15)     -2_665  .      4_664  N
  Ca1       Ca1       O2               45.37(15)     -2_665  .      6_554  N
  Ca1       Ca1       O3               80.30(12)     -2_665  .     -1_665  N
  Ca1       Ca1       O3               80.29(12)     -2_665  .     -3_555  N
  Ca1       Ca1       O3               80.32(12)     -2_665  .     -5_655  N
  Ca1       Ca1       P1               122.48(8)     -2_665  .      2_654  N
  Ca1       Ca1       P1               122.44(8)     -2_665  .      4_664  N
  Ca1       Ca1       P1               122.45(8)     -2_665  .      6_554  N
  Ca1       Ca1       O1               45.41(13)     -2_666  .      1_555  N
  Ca1       Ca1       O1               45.41(13)     -2_666  .      3_655  N
  Ca1       Ca1       O1               45.42(13)     -2_666  .      5_665  N
  Ca1       Ca1       O2              134.64(15)     -2_666  .      2_654  N
  Ca1       Ca1       O2              134.60(15)     -2_666  .      4_664  N
  Ca1       Ca1       O2              134.63(15)     -2_666  .      6_554  N
  Ca1       Ca1       O3               99.69(12)     -2_666  .     -1_665  N
  Ca1       Ca1       O3               99.68(12)     -2_666  .     -3_555  N
  Ca1       Ca1       O3               99.71(12)     -2_666  .     -5_655  N
  P1        Ca1       P1               93.90(11)      2_654  .      4_664  N
  P1        Ca1       P1               93.91(11)      2_654  .      6_554  N
  P1        Ca1       O1              166.95(18)      2_654  .      1_555  N
  P1        Ca1       O1               97.74(14)      2_654  .      3_655  N
  P1        Ca1       O1               91.25(14)      2_654  .      5_665  N
  P1        Ca1       O2               27.29(15)      2_654  .      2_654  N
  P1        Ca1       O2               98.69(19)      2_654  .      4_664  N
  P1        Ca1       O2               66.85(18)      2_654  .      6_554  N
  P1        Ca1       O3               93.58(13)      2_654  .     -1_665  N
  P1        Ca1       O3              122.78(15)      2_654  .     -3_555  N
  P1        Ca1       O3               28.98(10)      2_654  .     -5_655  N
  P1        Ca1       P1               93.89(11)      4_664  .      6_554  N
  P1        Ca1       O1               91.22(14)      4_664  .      1_555  N
  P1        Ca1       O1              166.92(18)      4_664  .      3_655  N
  P1        Ca1       O1               97.72(14)      4_664  .      5_665  N
  P1        Ca1       O2               66.83(18)      4_664  .      2_654  N
  P1        Ca1       O2               27.29(15)      4_664  .      4_664  N
  P1        Ca1       O2               98.68(19)      4_664  .      6_554  N
  P1        Ca1       O3               28.97(10)      4_664  .     -1_665  N
  P1        Ca1       O3               93.57(13)      4_664  .     -3_555  N
  P1        Ca1       O3              122.77(15)      4_664  .     -5_655  N
  P1        Ca1       O1               97.72(14)      6_554  .      1_555  N
  P1        Ca1       O1               91.24(14)      6_554  .      3_655  N
  P1        Ca1       O1              166.95(18)      6_554  .      5_665  N
  P1        Ca1       O2               98.69(19)      6_554  .      2_654  N
  P1        Ca1       O2               66.83(18)      6_554  .      4_664  N
  P1        Ca1       O2               27.29(15)      6_554  .      6_554  N
  P1        Ca1       O3              122.76(15)      6_554  .     -1_665  N
  P1        Ca1       O3               28.98(10)      6_554  .     -3_555  N
  P1        Ca1       O3               93.59(13)      6_554  .     -5_655  N
  O1        Ca1       O1               76.16(20)      1_555  .      3_655  N
  O1        Ca1       O1               76.16(20)      1_555  .      5_665  N
  O1        Ca1       O2              153.32(23)      1_555  .      2_654  N
  O1        Ca1       O2               91.35(15)      1_555  .      4_664  N
  O1        Ca1       O2              124.18(22)      1_555  .      6_554  N
  O1        Ca1       O3               85.12(18)      1_555  .     -1_665  N
  O1        Ca1       O3               68.75(18)      1_555  .     -3_555  N
  O1        Ca1       O3              143.31(20)      1_555  .     -5_655  N
  O1        Ca1       O1               76.17(20)      3_655  .      5_665  N
  O1        Ca1       O2              124.20(22)      3_655  .      2_654  N
  O1        Ca1       O2              153.34(23)      3_655  .      4_664  N
  O1        Ca1       O2               91.38(15)      3_655  .      6_554  N
  O1        Ca1       O3              143.29(20)      3_655  .     -1_665  N
  O1        Ca1       O3               85.14(18)      3_655  .     -3_555  N
  O1        Ca1       O3               68.77(18)      3_655  .     -5_655  N
  O1        Ca1       O2               91.37(15)      5_665  .      2_654  N
  O1        Ca1       O2              124.16(22)      5_665  .      4_664  N
  O1        Ca1       O2              153.37(23)      5_665  .      6_554  N
  O1        Ca1       O3               68.75(18)      5_665  .     -1_665  N
  O1        Ca1       O3              143.29(20)      5_665  .     -3_555  N
  O1        Ca1       O3               85.15(18)      5_665  .     -5_655  N
  O2        Ca1       O2               76.10(23)      2_654  .      4_664  N
  O2        Ca1       O2               76.11(23)      2_654  .      6_554  N
  O2        Ca1       O3               68.31(19)      2_654  .     -1_665  N
  O2        Ca1       O3              125.07(21)      2_654  .     -3_555  N
  O2        Ca1       O3               55.95(17)      2_654  .     -5_655  N
  O2        Ca1       O2               76.10(23)      4_664  .      6_554  N
  O2        Ca1       O3               55.93(17)      4_664  .     -1_665  N
  O2        Ca1       O3               68.31(19)      4_664  .     -3_555  N
  O2        Ca1       O3              125.08(21)      4_664  .     -5_655  N
  O2        Ca1       O3              125.06(21)      6_554  .     -1_665  N
  O2        Ca1       O3               55.94(17)      6_554  .     -3_555  N
  O2        Ca1       O3               68.33(19)      6_554  .     -5_655  N
  O3        Ca1       O3               117.21(7)     -1_665  .     -3_555  N
  O3        Ca1       O3               117.23(7)     -1_665  .     -5_655  N
  O3        Ca1       O3               117.24(7)     -3_555  .     -5_655  N
  P1        Ca2       O1              173.53(18)      1_555  .      3_555  N
  P1        Ca2       O2               69.75(21)      1_555  .      5_565  N
  P1        Ca2       O3               29.81(11)      1_555  .      1_555  N
  P1        Ca2       O3              108.30(12)      1_555  .      2_555  N
  P1        Ca2       O3               29.81(11)      1_555  .     -4_556  N
  P1        Ca2       O3              108.30(12)      1_555  .     -5_555  N
  P1        Ca2       F1               82.91(10)      1_555  .      1_555  N
  P1        Ca2       Cl1               83.53(9)      1_555  .      1_555  N
  P1        Ca2       Cl1               84.93(7)      1_555  .      2_554  N
  P1        Ca2       Cl1               84.93(7)      1_555  .     -1_556  N
  P1        Ca2       Cl1               83.53(9)      1_555  .     -2_556  N
  O1        Ca2       O2              103.78(27)      3_555  .      5_565  N
  O1        Ca2       O3              150.16(10)      3_555  .      1_555  N
  O1        Ca2       O3               70.72(12)      3_555  .      2_555  N
  O1        Ca2       O3              150.16(10)      3_555  .     -4_556  N
  O1        Ca2       O3               70.72(12)      3_555  .     -5_555  N
  O1        Ca2       F1              103.55(18)      3_555  .      1_555  N
  O1        Ca2       Cl1             102.37(17)      3_555  .      1_555  N
  O1        Ca2       Cl1              99.66(13)      3_555  .      2_554  N
  O1        Ca2       Cl1              99.66(13)      3_555  .     -1_556  N
  O1        Ca2       Cl1             102.37(17)      3_555  .     -2_556  N
  O2        Ca2       O3               75.16(20)      5_565  .      1_555  N
  O2        Ca2       O3               87.49(17)      5_565  .      2_555  N
  O2        Ca2       O3               75.16(20)      5_565  .     -4_556  N
  O2        Ca2       O3               87.49(17)      5_565  .     -5_555  N
  O2        Ca2       F1              152.67(22)      5_565  .      1_555  N
  O2        Ca2       Cl1             144.30(23)      5_565  .      1_555  N
  O2        Ca2       Cl1             129.52(18)      5_565  .      2_554  N
  O2        Ca2       Cl1             129.52(18)      5_565  .     -1_556  N
  O2        Ca2       Cl1             144.30(23)      5_565  .     -2_556  N
  O3        Ca2       O3              137.99(21)      1_555  .      2_555  N
  O3        Ca2       O3               59.33(21)      1_555  .     -4_556  N
  O3        Ca2       O3                79.46(9)      1_555  .     -5_555  N
  O3        Ca2       F1               81.15(12)      1_555  .      1_555  N
  O3        Ca2       Cl1              93.44(19)      1_555  .      1_555  N
  O3        Ca2       Cl1              62.90(13)      1_555  .      2_554  N
  O3        Ca2       Cl1             103.60(15)      1_555  .     -1_556  N
  O3        Ca2       Cl1              70.05(16)      1_555  .     -2_556  N
  O3        Ca2       O3                79.46(9)      2_555  .     -4_556  N
  O3        Ca2       O3              138.60(23)      2_555  .     -5_555  N
  O3        Ca2       F1              101.53(15)      2_555  .      1_555  N
  O3        Ca2       Cl1              78.67(32)      2_555  .      1_555  N
  O3        Ca2       Cl1             142.74(24)      2_555  .      2_554  N
  O3        Ca2       Cl1              59.37(20)      2_555  .     -1_556  N
  O3        Ca2       Cl1             124.19(32)      2_555  .     -2_556  N
  O3        Ca2       O3              137.99(21)     -4_556  .     -5_555  N
  O3        Ca2       F1               81.15(12)     -4_556  .      1_555  N
  O3        Ca2       Cl1              70.05(16)     -4_556  .      1_555  N
  O3        Ca2       Cl1             103.60(15)     -4_556  .      2_554  N
  O3        Ca2       Cl1              62.90(13)     -4_556  .     -1_556  N
  O3        Ca2       Cl1              93.44(19)     -4_556  .     -2_556  N
  O3        Ca2       F1              101.53(15)     -5_555  .      1_555  N
  O3        Ca2       Cl1             124.19(32)     -5_555  .      1_555  N
  O3        Ca2       Cl1              59.37(20)     -5_555  .      2_554  N
  O3        Ca2       Cl1             142.74(24)     -5_555  .     -1_556  N
  O3        Ca2       Cl1              78.67(32)     -5_555  .     -2_556  N
  F1        Ca2       Cl1              23.92(29)      1_555  .      1_555  N
  F1        Ca2       Cl1              44.25(18)      1_555  .      2_554  N
  F1        Ca2       Cl1              44.25(18)      1_555  .     -1_556  N
  F1        Ca2       Cl1              23.92(29)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1              68.16(13)      1_555  .      2_554  N
  Cl1       Ca2       Cl1                20.3(5)      1_555  .     -1_556  N
  Cl1       Ca2       Cl1                47.8(6)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1                88.5(4)      2_554  .     -1_556  N
  Cl1       Ca2       Cl1                20.3(5)      2_554  .     -2_556  N
  Cl1       Ca2       Cl1              68.16(13)     -1_556  .     -2_556  N
  Ca1       P1        Ca1              64.91(16)      2_555  .     -1_665  N
  Ca1       P1        Ca2               79.14(9)      2_555  .      1_555  N
  Ca1       P1        O1              136.23(20)      2_555  .      1_555  N
  Ca1       P1        O2               47.49(22)      2_555  .      1_555  N
  Ca1       P1        O3              112.47(26)      2_555  .      1_555  N
  Ca1       P1        O3               61.36(19)      2_555  .     -4_556  N
  Ca1       P1        Ca2               79.13(9)     -1_665  .      1_555  N
  Ca1       P1        O1              136.25(20)     -1_665  .      1_555  N
  Ca1       P1        O2               47.49(22)     -1_665  .      1_555  N
  Ca1       P1        O3               61.35(19)     -1_665  .      1_555  N
  Ca1       P1        O3              112.46(26)     -1_665  .     -4_556  N
  Ca2       P1        O1              134.05(31)      1_555  .      1_555  N
  Ca2       P1        O2                113.9(4)      1_555  .      1_555  N
  Ca2       P1        O3               53.74(22)      1_555  .      1_555  N
  Ca2       P1        O3               53.74(22)      1_555  .     -4_556  N
  O1        P1        O2                112.1(5)      1_555  .      1_555  N
  O1        P1        O3              110.87(28)      1_555  .      1_555  N
  O1        P1        O3              110.87(28)      1_555  .     -4_556  N
  O2        P1        O3              108.02(27)      1_555  .      1_555  N
  O2        P1        O3              108.02(27)      1_555  .     -4_556  N
  O3        P1        O3                106.8(4)      1_555  .     -4_556  N
  Ca1       O1        Ca1              89.17(26)      1_555  .     -2_665  N
  Ca1       O1        Ca2              99.32(19)      1_555  .      5_555  N
  Ca1       O1        P1              131.11(18)      1_555  .      1_555  N
  Ca1       O1        Ca2              99.32(19)     -2_665  .      5_555  N
  Ca1       O1        P1              131.09(18)     -2_665  .      1_555  N
  Ca2       O1        P1                 99.5(4)      5_555  .      1_555  N
  Ca1       O2        Ca1              89.25(30)      2_555  .     -1_665  N
  Ca1       O2        Ca2             113.91(21)      2_555  .      3_665  N
  Ca1       O2        P1              105.23(29)      2_555  .      1_555  N
  Ca1       O2        Ca2             113.92(21)     -1_665  .      3_665  N
  Ca1       O2        P1              105.22(29)     -1_665  .      1_555  N
  Ca2       O2        P1                123.6(5)      3_665  .      1_555  N
  Ca1       O3        Ca2              97.69(14)     -1_665  .      1_555  N
  Ca1       O3        Ca2             100.75(18)     -1_665  .      6_554  N
  Ca1       O3        P1               89.67(24)     -1_665  .      1_555  N
  Ca2       O3        Ca2             119.59(25)      1_555  .      6_554  N
  Ca2       O3        P1               96.45(25)      1_555  .      1_555  N
  Ca2       O3        P1              140.20(32)      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               179.9802      1_555  .      2_554  N
  Cl1       F1        Cl1                    0.0      1_555  .     -1_556  N
  Cl1       F1        Cl1                  180.0      1_555  .     -2_556  N
  Cl1       F1        Cl1               179.9604      2_554  .     -1_556  N
  Cl1       F1        Cl1                    0.0      2_554  .     -2_556  N
  Cl1       F1        Cl1               179.9515     -1_556  .     -2_556  N
  Ca2       Cl1       Ca2              87.45(13)      1_555  .      2_555  N
  Ca2       Cl1       Ca2             104.68(34)      1_555  .      3_555  N
  Ca2       Cl1       Ca2               159.7(5)      1_555  .      4_555  N
  Ca2       Cl1       Ca2             104.68(34)      1_555  .      5_555  N
  Ca2       Cl1       Ca2              87.45(13)      1_555  .      6_555  N
  Ca2       Cl1       F1               66.08(29)      1_555  .      1_555  N
  Ca2       Cl1       F1              113.92(29)      1_555  .      2_555  N
  Ca2       Cl1       Cl1             113.92(29)      1_555  .     -1_556  N
  Ca2       Cl1       Cl1              66.08(29)      1_555  .     -2_556  N
  Ca2       Cl1       Ca2              87.45(13)      2_555  .      3_555  N
  Ca2       Cl1       Ca2              76.68(27)      2_555  .      4_555  N
  Ca2       Cl1       Ca2               159.7(5)      2_555  .      5_555  N
  Ca2       Cl1       Ca2              76.68(27)      2_555  .      6_555  N
  Ca2       Cl1       F1              134.25(18)      2_555  .      1_555  N
  Ca2       Cl1       F1               45.75(18)      2_555  .      2_555  N
  Ca2       Cl1       Cl1              45.75(18)      2_555  .     -1_556  N
  Ca2       Cl1       Cl1             134.25(18)      2_555  .     -2_556  N
  Ca2       Cl1       Ca2              87.45(13)      3_555  .      4_555  N
  Ca2       Cl1       Ca2             104.68(34)      3_555  .      5_555  N
  Ca2       Cl1       Ca2               159.7(5)      3_555  .      6_555  N
  Ca2       Cl1       F1               66.08(29)      3_555  .      1_555  N
  Ca2       Cl1       F1              113.92(29)      3_555  .      2_555  N
  Ca2       Cl1       Cl1             113.92(29)      3_555  .     -1_556  N
  Ca2       Cl1       Cl1              66.08(29)      3_555  .     -2_556  N
  Ca2       Cl1       Ca2              87.45(13)      4_555  .      5_555  N
  Ca2       Cl1       Ca2              76.68(27)      4_555  .      6_555  N
  Ca2       Cl1       F1              134.25(18)      4_555  .      1_555  N
  Ca2       Cl1       F1               45.75(18)      4_555  .      2_555  N
  Ca2       Cl1       Cl1              45.75(18)      4_555  .     -1_556  N
  Ca2       Cl1       Cl1             134.25(18)      4_555  .     -2_556  N
  Ca2       Cl1       Ca2              87.45(13)      5_555  .      6_555  N
  Ca2       Cl1       F1               66.08(29)      5_555  .      1_555  N
  Ca2       Cl1       F1              113.92(29)      5_555  .      2_555  N
  Ca2       Cl1       Cl1             113.92(29)      5_555  .     -1_556  N
  Ca2       Cl1       Cl1              66.08(29)      5_555  .     -2_556  N
  Ca2       Cl1       F1              134.25(18)      6_555  .      1_555  N
  Ca2       Cl1       F1               45.75(18)      6_555  .      2_555  N
  Ca2       Cl1       Cl1              45.75(18)      6_555  .     -1_556  N
  Ca2       Cl1       Cl1             134.25(18)      6_555  .     -2_556  N
  F1        Cl1       F1                   180.0      1_555  .      2_555  N
  F1        Cl1       Cl1               179.9657      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                179.972     -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          0.961    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         1.039    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              0.0535
_pd_proc_ls_prof_wR_factor             0.0740
_pd_proc_ls_prof_wR_expected           0.0712
_refine_ls_R_Fsqd_factor               0.25656

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  4 terms.
 Shifted Chebyshev function of 1st kind
      1:    174.159     2:   -182.049     3:    103.170     4:   -32.7174    
;

_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)   =   21.936 #2(GV)   =  -41.534 #3(GW)   =   27.009
 #4(LX)   =    1.500 #5(LY)   =   10.662 #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                 2010-01-22T11:01:30
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              5.0
_pd_meas_2theta_range_max              124.99
_pd_meas_2theta_range_inc              0.01
_pd_proc_2theta_range_min              5.0013
_pd_proc_2theta_range_max              124.9913
_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
  1189.0    0.0         556.49548   .
  1167.0    0.0         556.32751   .
  1144.0    0.0         556.15973   .
  1138.0    0.0         555.99182   .
  1146.0    0.0         555.82397   .
  1172.0    0.0         555.65619   .
  1134.0    0.0         555.48846   .
  1127.0    0.0         555.32074   .
  1157.0    0.0         555.15308   .
  1139.0    0.0         554.98541   .
  1199.0    0.0         554.81775   .
  1139.0    0.0         554.65021   .
  1080.0    0.0         554.48273   .
  1115.0    0.0         554.31519   .
  1152.0    0.0         554.14771   .
  1102.0    0.0         553.98035   .
  1122.0    0.0         553.81293   .
  1196.0    0.0         553.64557   .
  1184.0    0.0         553.47833   .
  1086.0    0.0         553.31104   .
  1136.0    0.0         553.14380   .
  1197.0    0.0         552.97662   .
  1146.0    0.0         552.80945   .
  1140.0    0.0         552.64233   .
  1157.0    0.0         552.47528   .
  1233.0    0.0         552.30823   .
  1133.0    0.0         552.14117   .
  1234.0    0.0         551.97424   .
  1166.0    0.0         551.80731   .
  1164.0    0.0         551.64038   .
  1178.0    0.0         551.47351   .
  1119.0    0.0         551.30670   .
  1162.0    0.0         551.13989   .
  1138.0    0.0         550.97314   .
  1176.0    0.0         550.80646   .
  1156.0    0.0         550.63977   .
  1133.0    0.0         550.47314   .
  1152.0    0.0         550.30658   .
  1154.0    0.0         550.13995   .
  1091.0    0.0         549.97345   .
  1131.0    0.0         549.80695   .
  1158.0    0.0         549.64050   .
  1176.0    0.0         549.47406   .
  1199.0    0.0         549.30774   .
  1152.0    0.0         549.14136   .
  1156.0    0.0         548.97504   .
  1162.0    0.0         548.80878   .
  1173.0    0.0         548.64258   .
  1186.0    0.0         548.47638   .
  1204.0    0.0         548.31018   .
  1173.0    0.0         548.14410   .
  1146.0    0.0         547.97803   .
  1123.0    0.0         547.81195   .
  1133.0    0.0         547.64594   .
  1090.0    0.0         547.47998   .
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  85.0      0.01176     62.57360    77.09786
  76.0      0.01316     62.56260    76.80911
  89.0     .            .           .
_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  267.269    235.228    180.00   8.23422  12.69 
   0   1   1 o  239.448    195.437     0.00    5.26148   9.93 
   1   1   0 o  209.707    62.514     180.00   4.75403   3.25 
   0   2   0 o  1222.691   309.357    180.00   4.11711  14.21 
   1   1   1 o  516.259    311.383     0.00    3.90373  11.17 
   0   2   1 o  110.619    246.746     0.00    3.52740   1.99 
   0   0   2 o  13810.613  15717.646  180.00   3.41998  41.42 
   0   1   2 o  208.397    368.366    180.00   3.15840   3.63 
   1   2   0 o  1863.692   2368.185   180.00   3.11224  12.77 
   2   1   0 o  15.473     22.748     180.00   3.11224   0.18 
   1   2   1 o  8880.647   9107.511   180.00   2.83279  98.51 
   2   1   1 o  4093.370   4198.380   180.00   2.83279  45.60 
   1   1   2 o  7522.834   7547.236    0.00    2.77624  85.49 
   0   3   0 o  19664.494  19680.850   0.00    2.74474  100.00
   0   2   2 o  3322.185   3030.806   180.00   2.63074  31.97 
   0   3   1 o  1174.229   714.754     0.00    2.54730   9.88 
   2   2   0 o  739.724    263.959     0.00    2.37701   2.68 
   1   2   2 o  741.406    651.171    180.00   2.30181   5.04 
   2   1   2 o  727.595    638.446     0.00    2.30181   4.98 
   3   1   0 o  9699.122   8480.628    0.00    2.28376  31.53 
   1   3   0 o  1396.823   1219.495   180.00   2.28376   4.59 
   2   2   1 o  198.871    130.594    180.00   2.24530   1.32 
   0   1   3 o  103.396    63.836      0.00    2.19731   0.66 
   1   3   1 o  325.819    258.287    180.00   2.16621   1.83 
   3   1   1 o  1629.755   1266.200    0.00    2.16621   9.86 
   0   3   2 o  865.684    522.795     0.00    2.14061   5.01 
   0   4   0 o  1049.198   616.559     0.00    2.05855   2.82 
   1   1   3 o  2209.321   1409.840    0.00    2.05579  12.39 
   0   2   3 o  1299.237   1030.816    0.00    1.99457   6.73 
   0   4   1 o  95.664     54.284      0.00    1.97122   0.49 
   2   2   2 o  10285.358  9845.851    0.00    1.95187  50.42 
   3   2   0 o  3033.255   2718.248   180.00   1.88906   6.57 
   2   3   0 o   3.061      2.191      0.00    1.88906   0.02 
   3   1   2 o  1814.639   1647.500   180.00   1.89924   8.27 
   1   3   2 o  1957.543   1778.420   180.00   1.89924   8.86 
   1   2   3 o  7464.187   7193.855    0.00    1.83925  33.00 
   2   1   3 o  3440.230   3314.918    0.00    1.83925  15.30 
   3   2   1 o  2874.430   3033.758    0.00    1.82089  11.83 
   2   3   1 o  2746.322   2897.756    0.00    1.82089  11.24 
   1   4   0 o  5662.869   5171.393    0.00    1.79685  11.01 
   4   1   0 o  4861.873   4431.944    0.00    1.79685   9.63 
   0   4   2 o  3423.658   3677.322   180.00   1.76370  13.50 
   0   3   3 o  475.920    548.250    180.00   1.75383   1.83 
   4   1   1 o  11.220     15.636      0.00    1.73789   0.05 
   1   4   1 o  30.233     40.695      0.00    1.73789   0.11 
   0   0   4 o  26673.803  33022.770   0.00    1.70999  17.46 
   0   1   4 o  421.688    644.147    180.00   1.67427   1.58 
   3   2   2 o   1.269      1.624     180.00   1.65357   0.00 
   2   3   2 o  1937.352   2509.072   180.00   1.65357   6.49 
   0   5   0 o  33.916     35.923      0.00    1.64684   0.07 
   2   2   3 o  63.610     67.260     180.00   1.64543   0.19 
   3   1   3 o  708.661    892.464    180.00   1.61353   2.36 
   1   3   3 o  1074.152   1342.459   180.00   1.61353   3.44 
   1   1   4 o   6.208     14.508      0.00    1.60907   0.02 
   0   5   1 o  714.430    989.376     0.00    1.60109   2.09 
   4   1   2 o  41.173     39.471      0.00    1.59067   0.15 
   1   4   2 o  448.709    432.057     0.00    1.59067   1.44 
   3   3   0 o  644.843    901.999     0.00    1.58468   0.99 
   0   2   4 o -11.869     107.305    180.00   1.57920   0.04 
   4   2   0 o  2752.254   4096.953   180.00   1.55612   3.97 
   2   4   0 o  12.382     28.003     180.00   1.55612   0.05 
   3   3   1 o  1176.296   1435.243    0.00    1.54379   3.35 
   0   4   3 o  -3.356      4.864     180.00   1.52792   0.00 
   4   2   1 o  931.328    1047.146   180.00   1.51735   2.57 
   2   4   1 o  420.252    470.243    180.00   1.51735   1.11 
   2   1   4 o  1434.966   1668.559   180.00   1.49868   4.05 
   1   2   4 o  701.914    824.745    180.00   1.49868   2.13 
   0   5   2 o  3496.667   3623.994   180.00   1.48378   9.09 
   5   1   0 o   1.771      1.952     180.00   1.47891   0.01 
   1   5   0 o  1172.470   1194.662   180.00   1.47891   1.52 
   2   3   3 o  2680.043   2846.664   180.00   1.45464   6.76 
   3   2   3 o  168.968    181.441    180.00   1.45464   0.51 
   0   3   4 o  3850.227   3585.398    0.00    1.45137  10.16 
   1   5   1 o  3811.745   4074.684   180.00   1.44551   9.24 
   5   1   1 o  517.731    554.556    180.00   1.44551   1.29 
   3   3   2 o  746.163    976.641     0.00    1.43782   1.95 
   2   4   2 o  562.051    794.734     0.00    1.41639   1.29 
   4   2   2 o  297.581    426.574     0.00    1.41639   0.72 
   1   4   3 o  83.196     173.028    180.00   1.41126   0.20 
   4   1   3 o  195.382    411.246    180.00   1.41126   0.47 
   2   2   4 o  -1.821     29.183     180.00   1.38812   0.00 
   0   6   0 o -35.523     425.087     0.00    1.37237   0.00 
   3   1   4 o   6.223     66.583      0.00    1.36881   0.01 
   1   3   4 o -10.019     195.244    180.00   1.36881   0.02 
   1   5   2 o  717.148    1235.663    0.00    1.35743   1.55 
   5   1   2 o  205.302    353.752    180.00   1.35743   0.44 
   3   4   0 o  152.114    290.449    180.00   1.35370   0.16 
   4   3   0 o  224.009    433.947     0.00    1.35370   0.24 
   0   1   5 o  -2.713     56.920      0.00    1.34950   0.00 
   0   6   1 o   0.127      0.246     180.00   1.34555   0.00 
   0   5   3 o  68.294     137.219     0.00    1.33501   0.14 
   3   4   1 o  2034.889   2235.732    0.00    1.32794   4.02 
   4   3   1 o  130.034    142.701    180.00   1.32794   0.25 
   2   5   0 o  3836.749   4457.178    0.00    1.31853   3.74 
   5   2   0 o  1428.992   1657.132    0.00    1.31853   1.37 
   0   4   4 o  76.187     89.930      0.00    1.31537   0.18 
   1   1   5 o  246.707    266.340     0.00    1.31465   0.51 
   3   3   3 o  73.870     24.120     180.00   1.30124   0.17 
   0   2   5 o  356.463    245.494     0.00    1.29821   0.71 
   2   5   1 o  1054.374   904.308    180.00   1.29469   1.99 
   5   2   1 o  283.645    241.820    180.00   1.29469   0.55 
   4   2   3 o  2568.125   2361.077    0.00    1.28529   4.86 
   2   4   3 o  400.987    368.988     0.00    1.28529   0.75 
   0   6   2 o  947.305    866.766     0.00    1.27365   1.85 
   2   3   4 o  16.328     10.836      0.00    1.26774   0.04 
   3   2   4 o  1522.332   1130.541   180.00   1.26774   2.88 
   4   3   2 o  2733.708   2587.478   180.00   1.25868   4.88 
   3   4   2 o  42.176     39.245     180.00   1.25868   0.10 
   1   6   0 o  1418.839   1253.756   180.00   1.25571   1.24 
   6   1   0 o  741.239    652.479    180.00   1.25571   0.67 
   1   2   5 o  2862.034   2138.109   180.00   1.25235   5.47 
   2   1   5 o  1353.827   1010.442   180.00   1.25235   2.59 
   5   1   3 o  45.684     35.869      0.00    1.24075   0.11 
   1   5   3 o  3435.182   2891.404    0.00    1.24075   6.11 
   1   4   4 o  1681.396   1391.953    0.00    1.23872   3.03 
   4   1   4 o  2474.840   2044.714    0.00    1.23872   4.50 
   6   1   1 o  409.099    366.977    180.00   1.23507   0.68 
   1   6   1 o  190.828    170.190    180.00   1.23507   0.34 
   2   5   2 o  906.638    682.101     0.00    1.23026   1.57 
   5   2   2 o  6212.913   4710.202    0.00    1.23026  10.54 
   0   3   5 o  340.592    114.636     0.00    1.22435   0.59 
   4   4   0 o  8068.489   3091.832    0.00    1.18851   6.28 
   0   5   4 o  406.223    138.212     0.00    1.18619   0.66 
   2   2   5 o  327.747    112.944    180.00   1.18566   0.54 
   6   1   2 o  1085.615   523.772     0.00    1.17876   1.66 
   1   6   2 o   1.694      0.748      0.00    1.17876   0.00 
   3   5   0 o  86.452     48.726      0.00    1.17632   0.07 
   5   3   0 o  1569.169   893.150     0.00    1.17632   1.20 
   0   7   0 o   1.555      0.580      0.00    1.17632   0.00 
   0   6   3 o  205.352    122.823    180.00   1.17580   0.32 
   1   3   5 o  317.578    209.046    180.00   1.17356   0.50 
   3   1   5 o  634.878    405.362     0.00    1.17356   1.06 
   4   4   1 o  1469.401   993.296    180.00   1.17096   2.21 
   3   4   3 o  4118.228   2966.584   180.00   1.16399   6.35 
   4   3   3 o   2.968      2.014      0.00    1.16399   0.01 
   3   3   4 o  770.123    454.037     0.00    1.16232   1.21 
   0   7   1 o   1.231      0.592     180.00   1.15930   0.00 
   3   5   1 o  243.024    92.488     180.00   1.15930   0.36 
   5   3   1 o  84.162     32.406      0.00    1.15930   0.12 
   2   4   4 o  2042.794   1354.114   180.00   1.15091   3.22 
   4   2   4 o  3197.225   2120.092   180.00   1.15091   5.03 
   6   2   0 o  437.571    211.342    180.00   1.14188   0.33 
   2   6   0 o  131.058    66.158     180.00   1.14188   0.10 
   5   2   3 o  324.092    176.803     0.00    1.14141   0.50 
   2   5   3 o  1582.578   884.751     0.00    1.14141   2.38 
   0   0   6 o  14666.270  8766.831   180.00   1.13999   3.93 
   0   4   5 o  100.805    51.432      0.00    1.13936   0.16 
   0   1   6 o  1010.571   327.214    180.00   1.12922   1.61 
   6   2   1 o  57.519     20.830     180.00   1.12629   0.08 
   2   6   1 o  284.292    101.344     0.00    1.12629   0.40 
   4   4   2 o  545.747    236.061    180.00   1.12265   0.78 
   5   1   4 o  172.489    113.889    180.00   1.11859   0.28 
   1   5   4 o  3186.824   2171.050   180.00   1.11859   4.81 
   3   5   2 o  1722.327   1475.420   180.00   1.11236   2.51 
   5   3   2 o  2493.725   2132.699   180.00   1.11236   3.67 
   0   7   2 o  1553.052   1330.324   180.00   1.11236   2.26 
   1   1   6 o  3542.376   2485.802    0.00    1.10857   5.60 
   3   2   5 o  2049.021   1420.487    0.00    1.10798   3.13 
   2   3   5 o  997.505    689.005     0.00    1.10798   1.54 
   1   6   3 o  35.382     17.392     180.00   1.09992   0.05 
   6   1   3 o  723.438    387.346     0.00    1.09992   1.02 
   0   2   6 o  629.271    281.989    180.00   1.09866   0.96 
   1   7   0 o  1026.683   525.235     0.00    1.09065   0.72 
   7   1   0 o  5730.762   2954.166    0.00    1.09065   4.01 
   1   4   5 o  11.048      3.427      0.00    1.08845   0.02 
   4   1   5 o   0.058      0.007     180.00   1.08845   0.00 
   2   6   2 o  1772.944   764.601    180.00   1.08310   2.42 
   6   2   2 o  255.411    109.256     0.00    1.08310   0.35 
   7   1   1 o  266.895    44.216      0.00    1.07704   0.35 
   1   7   1 o  163.868    24.091     180.00   1.07704   0.22 
   1   2   6 o  14.179      6.782     180.00   1.07044   0.02 
   2   1   6 o  600.884    276.444    180.00   1.07044   0.89 
   0   6   4 o  632.947    287.279     0.00    1.07030   0.88 
   3   4   4 o  1016.531   371.705    180.00   1.06137   1.40 
   4   3   4 o  469.463    174.616     0.00    1.06137   0.64 
   5   4   0 o  318.994    133.393    180.00   1.05428   0.21 
   4   5   0 o  112.273    48.984      0.00    1.05428   0.07 
   4   4   3 o   6.433      2.739      0.00    1.05391   0.01 
   0   3   6 o  157.162    94.691     180.00   1.05280   0.23 
   0   5   5 o  919.361    640.014     0.00    1.05230   1.29 
   5   3   3 o  55.878     49.268     180.00   1.04538   0.08 
   0   7   3 o  515.944    454.562    180.00   1.04538   0.71 
   3   5   3 o  191.950    169.075     0.00    1.04538   0.27 
   5   2   4 o   0.404      0.268     180.00   1.04417   0.00 
   2   5   4 o  884.319    789.213     0.00    1.04417   1.27 
   4   5   1 o  439.693    400.991    180.00   1.04198   0.61 
   5   4   1 o  677.038    618.752     0.00    1.04198   0.92 
   7   1   2 o  187.187    191.266    180.00   1.03909   0.26 
   1   7   2 o  977.691    999.189     0.00    1.03909   1.37 
   3   6   0 o  12.917     12.644     180.00   1.03741   0.01 
   6   3   0 o  113.913    111.653    180.00   1.03741   0.07 
   3   3   5 o  935.856    766.007     0.00    1.03552   1.36 
   0   8   0 o  2270.351   1743.301    0.00    1.02928   1.54 
   2   2   6 o  1788.969   1441.013    0.00    1.02790   2.68 
   4   2   5 o  334.795    278.184    180.00   1.02743   0.50 
   2   4   5 o  154.166    129.369    180.00   1.02743   0.22 
   3   6   1 o  1809.770   1900.353    0.00    1.02568   2.51 
   6   3   1 o  492.442    517.232     0.00    1.02568   0.69 
   2   6   3 o  121.791    146.894     0.00    1.02099   0.16 
   6   2   3 o  16.130     19.562      0.00    1.02099   0.02 
   1   3   6 o  28.919     47.558     180.00   1.01998   0.06 
   3   1   6 o  1551.983   2279.459   180.00   1.01998   2.35 
   0   8   1 o  10.180     12.649     180.00   1.01782   0.01 
   1   6   4 o  635.701    666.832    180.00   1.01212   0.93 
   6   1   4 o  1198.993   1257.069   180.00   1.01212   1.73 
   5   4   2 o  24.277     92.549     180.00   1.00750   0.05 
   4   5   2 o   7.665     39.240     180.00   1.00750   0.02 
   7   2   0 o  326.309    433.604    180.00   1.00597   0.24 
   2   7   0 o  349.404    465.418    180.00   1.00597   0.26 
   1   5   5 o  1330.188   1602.589   180.00   1.00424   2.00 
   5   1   5 o  225.809    273.263    180.00   1.00424   0.35 
   2   7   1 o  83.991     307.729     0.00    0.99526   0.17 
   7   2   1 o   7.760     33.870      0.00    0.99526   0.02 
   0   4   6 o  376.726    887.764    180.00   0.99728   0.69 
   6   3   2 o  1037.269   1580.900    0.00    0.99275   1.56 
   3   6   2 o  1143.923   1736.895    0.00    0.99275   1.70 
   0   8   2 o  1348.767   2233.084   180.00   0.98561   2.04 
   1   7   3 o  -0.200      0.563      0.00    0.98387   0.00 
   7   1   3 o  186.147    435.468    180.00   0.98387   0.27 
   2   3   6 o  255.726    523.826    180.00   0.97604   0.43 
   3   2   6 o   3.185      5.753      0.00    0.97604   0.00 
   4   4   4 o  1000.492   2087.114    0.00    0.97593   1.65 
   0   1   7 o  -0.412      2.013     180.00   0.97033   0.00 
   5   3   4 o -23.715     270.342     0.00    0.96915   0.00 
   3   5   4 o  -1.873     45.605      0.00    0.96915   0.00 
   0   7   4 o  -0.354     15.497      0.00    0.96915   0.00 
   0   6   5 o   0.448      2.347     180.00   0.96886   0.00 
   7   2   2 o  26.777     41.223     180.00   0.96509   0.03 
   2   7   2 o  13.874     23.665      0.00    0.96509   0.02 
   8   1   0 o  46.482     85.422     180.00   0.96374   0.03 
   1   8   0 o  212.408    393.851     0.00    0.96374   0.15 
   1   4   6 o  31.377     80.162      0.00    0.96261   0.06 
   4   1   6 o  26.639     61.233      0.00    0.96261   0.05 
   3   4   5 o  272.002    665.386     0.00    0.96222   0.44 
   4   3   5 o  31.294     74.196     180.00   0.96222   0.05 
   1   1   7 o  -2.126      2.428      0.00    0.95713   0.00 
   4   5   3 o  17.180     210.756     0.00    0.95693   0.05 
   5   4   3 o  21.306     209.990    180.00   0.95693   0.05 
   8   1   1 o  -3.508     133.052    180.00   0.95432   0.00 
   1   8   1 o  -9.157     123.642    180.00   0.95432   0.00 
   5   5   0 o  73.328     1249.711    0.00    0.95081   0.11 
   0   2   7 o   1.202      8.328      0.00    0.95073   0.00 
   2   6   4 o  -0.695      3.226     180.00   0.94962   0.01 
   6   2   4 o  290.398    618.395    180.00   0.94962   0.49 
   5   2   5 o  43.207     97.427     180.00   0.94935   0.08 
   2   5   5 o  149.764    318.371    180.00   0.94935   0.26 
   6   4   0 o  72.389     331.604    180.00   0.94453   0.07 
   4   6   0 o  18.459     74.674      0.00    0.94453   0.02 
   3   6   3 o  157.388    643.041    180.00   0.94426   0.31 
   6   3   3 o  -4.199      0.382      0.00    0.94426   0.00 
   5   5   1 o  299.726    461.762    180.00   0.94175   0.46 
   0   8   3 o  41.403     58.506      0.00    0.93811   0.06 
   0   5   6 o  390.762    555.847    180.00   0.93733   0.67 
   6   4   1 o  65.750     123.316     0.00    0.93565   0.11 
   4   6   1 o   0.717      1.418      0.00    0.93565   0.00 
   1   2   7 o  356.559    999.489     0.00    0.93227   0.68 
   2   1   7 o  206.048    584.430     0.00    0.93227   0.40 
   1   8   2 o   1.977      8.933     180.00   0.92762   0.01 
   8   1   2 o  133.121    305.063    180.00   0.92762   0.23 
   3   7   0 o  51.746     507.704    180.00   0.92642   0.07 
   7   3   0 o  -1.486      0.331     180.00   0.92642   0.00 
   3   3   6 o  18.007     497.656     0.00    0.92541   0.11 
   6   1   5 o   2.815     112.264    180.00   0.92507   0.02 
   1   6   5 o   0.503     121.976    180.00   0.92507   0.02 
   0   3   7 o  32.822     57.821     180.00   0.92054   0.05 
   7   2   3 o  127.032    207.199    180.00   0.92037   0.20 
   2   7   3 o  50.511     91.269     180.00   0.92037   0.10 
   4   2   6 o  127.603    175.977     0.00    0.91962   0.21 
   2   4   6 o  89.121     121.875    180.00   0.91962   0.14 
   1   7   4 o  70.765     102.662     0.00    0.91954   0.13 
   7   1   4 o  1309.125   1830.129    0.00    0.91954   2.15 
   7   3   1 o  84.779     110.936     0.00    0.91804   0.14 
   3   7   1 o  86.126     113.898     0.00    0.91804   0.15 
   5   5   2 o  427.875    771.314     0.00    0.91606   0.72 
   0   9   0 o  266.970    434.359     0.00    0.91491   0.22 
   6   4   2 o  70.914     34.949     180.00   0.91045   0.10 
   4   6   2 o  25.277     10.854     180.00   0.91045   0.04 
   0   9   1 o  426.343    233.444     0.00    0.90684   0.64 
   2   2   7 o   5.034      2.035      0.00    0.90376   0.01 
   5   1   6 o  462.130    219.320    180.00   0.90289   0.74 
   1   5   6 o  19.006      8.657      0.00    0.90289   0.03 
   2   8   0 o  853.267    585.387     0.00    0.89843   0.67 
   8   2   0 o  372.698    259.915     0.00    0.89843   0.28 
   1   3   7 o  19.776     13.810     180.00   0.89836   0.03 
   3   1   7 o  307.185    216.995    180.00   0.89836   0.52 
   5   4   4 o  148.933    123.891    180.00   0.89743   0.24 
   4   5   4 o  95.323     79.171     180.00   0.89743   0.16 
   4   4   5 o  803.528    695.734    180.00   0.89720   1.28 
   7   3   2 o  195.785    50.935     180.00   0.89420   0.30 
   3   7   2 o  47.450     13.967     180.00   0.89420   0.07 
   0   7   5 o  130.710    35.008     180.00   0.89192   0.20 
   5   3   5 o  36.286      9.229      0.00    0.89192   0.06 
   3   5   5 o  91.415     22.705     180.00   0.89192   0.14 
   8   2   1 o  560.391    183.924     0.00    0.89078   0.85 
   2   8   1 o  172.176    57.787      0.00    0.89078   0.26 
   8   1   3 o  30.123      7.508     180.00   0.88770   0.05 
   1   8   3 o  326.966    83.398      0.00    0.88770   0.51 
   3   6   4 o  28.057     10.429     180.00   0.88695   0.05 
   6   3   4 o  39.650     14.917     180.00   0.88695   0.06 
   0   4   7 o  63.451     20.199     180.00   0.88274   0.11 
   0   9   2 o  1222.492   497.087     0.00    0.88383   1.96 
   0   8   4 o  1462.430   529.849     0.00    0.88185   2.39 
   5   5   3 o  881.928    342.476     0.00    0.87756   1.45 
   0   6   6 o  1237.043   474.237     0.00    0.87691   2.16 
   6   2   5 o  18.917      7.192     180.00   0.87662   0.03 
   2   6   5 o  349.129    131.763     0.00    0.87662   0.58 
   6   4   3 o  50.701     14.645     180.00   0.87261   0.09 
   4   6   3 o  16.523      5.410     180.00   0.87261   0.03 
   4   3   6 o  1697.741   702.753    180.00   0.87198   3.00 
   3   4   6 o  111.072    41.276     180.00   0.87198   0.21 
   8   2   2 o  1784.069   1110.297    0.00    0.86894   3.11 
   2   8   2 o  238.172    147.401     0.00    0.86894   0.42 
_reflns_number_total                   312
_reflns_limit_h_min                    0
_reflns_limit_h_max                    9
_reflns_limit_k_min                    0
_reflns_limit_k_max                    9
_reflns_limit_l_min                    0
_reflns_limit_l_max                    8
_reflns_d_resolution_high              0.869
_reflns_d_resolution_low               8.234
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
