data_APS-36_publ

_pd_block_id
  2010-01-22T11:02|APS-36|Matthias_Gottschalk|STOE_Stadi_P

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2010-01-22T11:02
_audit_author_name                     "Matthias Gottschalk"
_audit_update_record
; 2010-01-22T11:02  Initial CIF as created by GSAS2CIF
;

#=============================================================================
# this information describes the project, paper etc. for the CIF             #
# Acta Cryst. Section C papers and editorial correspondence is generated     #
# from the information in this section                                       #
#                                                                            #
#   (from)   CIF submission form for Rietveld refinements (Acta Cryst. C)    #
#                                                 Version 14 December 1998   #
#=============================================================================
# 1. SUBMISSION DETAILS

_publ_contact_author_name            ?   # Name of author for correspondence
_publ_contact_author_address             # Address of author for correspondence
; ?
;
_publ_contact_author_email           ?
_publ_contact_author_fax             ?
_publ_contact_author_phone           ?

_publ_contact_letter
; ?
;

_publ_requested_journal              ?
_publ_requested_coeditor_name        ?
_publ_requested_category             ?   # Acta C: one of CI/CM/CO/FI/FM/FO

#==============================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?

_journal_date_recd_electronic        ?
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code             ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?

#==============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
	_publ_author_name
        _publ_author_footnote
	_publ_author_address
 ?                                   #<--'Last name, first name'
; ?
;
; ?
;

#==============================================================================

# 4. TEXT

_publ_section_synopsis
;  ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_exptl_prep      # Details of the preparation of the sample(s)
                              # should be given here.
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_references
; ?
;
_publ_section_figure_captions
; ?
;
_publ_section_acknowledgements
; ?
;

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details
; ?
;
_pd_proc_ls_special_details
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_ls_weighting_scheme       ?
_refine_ls_weighting_details      ?
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      ?
_refine_ls_extinction_coef        ?
_refine_ls_number_constraints     ?

_refine_ls_restrained_S_all       ?
_refine_ls_restrained_S_obs       ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate                ?
_pd_prep_pressure                 ?
_pd_prep_temperature              ?

_pd_char_colour                   ?       # use ICDD colour descriptions
_refine_ls_shift/su_max                0.05
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           39
_refine_ls_goodness_of_fit_all         1.00
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   ?

_exptl_crystal_F_000               ?
_exptl_crystal_density_diffrn      ?
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     ?

_cell_special_details
; ?
;

_geom_special_details             ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution     ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name
    "from /Users/matthias/Samples/Strukturen/cif/Apatit(F,Cl).cif"
_cell_length_a                         9.52996(7)
_cell_length_b                         9.52996
_cell_length_c                         6.82935(7)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           537.145(9)
_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       0.0017(5)    1.0        Uiso   0.0155(5)     4
Ca
Ca2    -0.00327(25)  0.25251(20)  0.25         1.0        Uiso   0.0171(4)     6
P 
P1      0.37128(28)  0.40253(29)  0.25         1.0        Uiso   0.0152(6)     6
O 
O1      0.4874(6)    0.3345(6)    0.25         1.0        Uiso   0.0090(16)    6
O 
O2      0.4650(6)    0.5891(6)    0.25         1.0        Uiso   0.0140(17)    6
O 
O3      0.2619(4)    0.3474(4)    0.0675(5)    1.0        Uiso   0.0157(12)   12
F 
F1      0.0          0.0          0.25         0.437(9)   Uiso   0.025(6)      2
Cl
Cl1     0.0          0.0          0.4212(13)   0.282(4)   Uiso   0.0372(35)    4
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ca5 Cl0.56 F0.44 O12 P3"
_chemical_formula_weight               513.58
_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               3.437(6)  .     -2_664  N
  Ca1       Ca1               3.392(6)  .     -2_665  N
  Ca1       Ca2             3.9728(24)  .      1_655  N
  Ca1       Ca2             4.0196(20)  .      2_654  N
  Ca1       Ca2             3.9736(24)  .      3_665  N
  Ca1       Ca2             4.0201(20)  .      4_664  N
  Ca1       Ca2             3.9733(24)  .      5_555  N
  Ca1       Ca2             4.0204(20)  .      6_554  N
  Ca1       P1              3.6187(27)  .      1_555  N
  Ca1       P1              3.2139(26)  .      2_654  N
  Ca1       P1              3.6179(27)  .      3_655  N
  Ca1       P1              3.2147(26)  .      4_664  N
  Ca1       P1              3.6181(27)  .      5_665  N
  Ca1       P1              3.2142(26)  .      6_554  N
  Ca1       O1                2.412(4)  .      1_555  N
  Ca1       O1                2.411(4)  .      3_655  N
  Ca1       O1                2.411(4)  .      5_665  N
  Ca1       O2                2.450(5)  .      2_654  N
  Ca1       O2                2.450(5)  .      4_664  N
  Ca1       O2                2.450(5)  .      6_554  N
  Ca1       O3                2.807(4)  .     -1_665  N
  Ca1       O3                2.806(4)  .     -3_555  N
  Ca1       O3                2.806(4)  .     -5_655  N
  Ca2       Ca1             3.9728(24)  .      1_455  N
  Ca2       Ca1             4.0204(20)  .      2_555  N
  Ca2       Ca1             4.0201(20)  .     -1_665  N
  Ca2       Ca1             3.9736(24)  .     -2_565  N
  Ca2       Ca2             4.1865(11)  .      2_554  N
  Ca2       Ca2             4.1865(11)  .      2_555  N
  Ca2       Ca2             4.1953(32)  .      3_555  N
  Ca2       Ca2             4.1953(32)  .      5_555  N
  Ca2       Ca2             4.1865(11)  .      6_554  N
  Ca2       Ca2             4.1865(11)  .      6_555  N
  Ca2       P1              3.1116(33)  .      1_555  N
  Ca2       P1              3.6488(10)  .      2_554  N
  Ca2       P1              3.6488(10)  .      2_555  N
  Ca2       P1              3.3913(32)  .      3_555  N
  Ca2       P1              3.4326(30)  .      5_565  N
  Ca2       O1                2.805(5)  .      3_555  N
  Ca2       O2                2.335(5)  .      5_565  N
  Ca2       O3                2.545(4)  .      1_555  N
  Ca2       O3              2.3220(34)  .      2_555  N
  Ca2       O3                2.545(4)  .     -4_555  N
  Ca2       O3              2.3220(34)  .     -5_555  N
  Ca2       F1              2.4222(19)  .      1_555  N
  Ca2       Cl1               2.690(4)  .      1_555  N
  Ca2       Cl1               3.303(6)  .      2_554  N
  Ca2       Cl1               3.303(6)  .     -1_556  N
  Ca2       Cl1               2.690(4)  .     -2_555  N
  P1        Ca1             3.6187(27)  .      1_555  N
  P1        Ca1             3.2142(26)  .      2_555  N
  P1        Ca1             3.2147(26)  .     -1_665  N
  P1        Ca1             3.6179(27)  .     -2_665  N
  P1        Ca2             3.1116(33)  .      1_555  N
  P1        Ca2             3.4326(30)  .      3_665  N
  P1        Ca2             3.3913(32)  .      5_555  N
  P1        Ca2             3.6488(10)  .      6_554  N
  P1        Ca2             3.6488(10)  .      6_555  N
  P1        O1                1.537(6)  .      1_555  N
  P1        O2                1.540(5)  .      1_555  N
  P1        O3              1.5390(34)  .      1_555  N
  P1        O3              1.5390(34)  .     -4_555  N
  O1        Ca1               2.412(4)  .      1_555  N
  O1        Ca1               2.411(4)  .     -2_665  N
  O1        Ca2               2.805(5)  .      5_555  N
  O1        P1                1.537(6)  .      1_555  N
  O2        Ca1               2.450(5)  .      2_555  N
  O2        Ca1               2.450(5)  .     -1_665  N
  O2        Ca2               2.335(5)  .      3_665  N
  O2        P1                1.540(5)  .      1_555  N
  O3        Ca1               2.807(4)  .     -1_665  N
  O3        Ca2               2.545(4)  .      1_555  N
  O3        Ca2             2.3220(34)  .      6_554  N
  O3        P1              1.5390(34)  .      1_555  N
  F1        Ca2             2.4222(19)  .      1_555  N
  F1        Ca2             2.4222(19)  .      3_555  N
  F1        Ca2             2.4222(19)  .      5_555  N
  F1        Cl1               1.169(9)  .      1_555  N
  F1        Cl1               2.246(9)  .      2_554  N
  F1        Cl1               2.246(9)  .     -1_556  N
  F1        Cl1               1.169(9)  .     -2_555  N
  Cl1       Ca2               2.690(4)  .      1_555  N
  Cl1       Ca2               3.303(6)  .      2_555  N
  Cl1       Ca2               2.690(4)  .      3_555  N
  Cl1       Ca2               3.303(6)  .      4_555  N
  Cl1       Ca2               2.690(4)  .      5_555  N
  Cl1       Ca2               3.303(6)  .      6_555  N
  Cl1       F1                1.169(9)  .      1_555  N
  Cl1       F1                2.246(9)  .      2_555  N
  Cl1       Cl1              1.076(18)  .     -1_556  N
  Cl1       Cl1              2.338(18)  .     -2_555  N

loop_
      _geom_angle_atom_site_label_1
      _geom_angle_atom_site_label_2
      _geom_angle_atom_site_label_3
      _geom_angle
      _geom_angle_site_symmetry_1
      _geom_angle_site_symmetry_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
  Ca1       Ca1       Ca1               179.9604     -2_664  .     -2_665  N
  Ca1       Ca1       P1                57.69(6)     -2_664  .      2_654  N
  Ca1       Ca1       P1                57.67(6)     -2_664  .      4_664  N
  Ca1       Ca1       P1                57.67(6)     -2_664  .      6_554  N
  Ca1       Ca1       O1              134.67(10)     -2_665  .      1_555  N
  Ca1       Ca1       O1              134.71(10)     -2_665  .      3_655  N
  Ca1       Ca1       O1              134.70(10)     -2_665  .      5_665  N
  Ca1       Ca1       O2               45.46(12)     -2_665  .      2_654  N
  Ca1       Ca1       O2               45.45(12)     -2_665  .      4_664  N
  Ca1       Ca1       O2               45.45(12)     -2_665  .      6_554  N
  Ca1       Ca1       O3                80.31(9)     -2_665  .     -1_665  N
  Ca1       Ca1       O3                80.31(9)     -2_665  .     -3_555  N
  Ca1       Ca1       O3                80.33(9)     -2_665  .     -5_655  N
  Ca1       Ca1       P1               122.34(6)     -2_665  .      2_654  N
  Ca1       Ca1       P1               122.31(6)     -2_665  .      4_664  N
  Ca1       Ca1       P1               122.32(6)     -2_665  .      6_554  N
  Ca1       Ca1       O1               45.30(10)     -2_666  .      1_555  N
  Ca1       Ca1       O1               45.31(10)     -2_666  .      3_655  N
  Ca1       Ca1       O1               45.31(10)     -2_666  .      5_665  N
  Ca1       Ca1       O2              134.56(12)     -2_666  .      2_654  N
  Ca1       Ca1       O2              134.52(12)     -2_666  .      4_664  N
  Ca1       Ca1       O2              134.56(12)     -2_666  .      6_554  N
  Ca1       Ca1       O3                99.68(9)     -2_666  .     -1_665  N
  Ca1       Ca1       O3                99.67(9)     -2_666  .     -3_555  N
  Ca1       Ca1       O3                99.70(9)     -2_666  .     -5_655  N
  P1        Ca1       P1                94.08(8)      2_654  .      4_664  N
  P1        Ca1       P1                94.09(8)      2_654  .      6_554  N
  P1        Ca1       O1              166.51(13)      2_654  .      1_555  N
  P1        Ca1       O1               98.11(10)      2_654  .      3_655  N
  P1        Ca1       O1               90.88(11)      2_654  .      5_665  N
  P1        Ca1       O2               27.57(11)      2_654  .      2_654  N
  P1        Ca1       O2               98.98(14)      2_654  .      4_664  N
  P1        Ca1       O2               66.75(13)      2_654  .      6_554  N
  P1        Ca1       O3                94.02(9)      2_654  .     -1_665  N
  P1        Ca1       O3              122.55(11)      2_654  .     -3_555  N
  P1        Ca1       O3                28.61(7)      2_654  .     -5_655  N
  P1        Ca1       P1                94.07(8)      4_664  .      6_554  N
  P1        Ca1       O1               90.85(11)      4_664  .      1_555  N
  P1        Ca1       O1              166.49(13)      4_664  .      3_655  N
  P1        Ca1       O1               98.08(10)      4_664  .      5_665  N
  P1        Ca1       O2               66.74(13)      4_664  .      2_654  N
  P1        Ca1       O2               27.56(11)      4_664  .      4_664  N
  P1        Ca1       O2               98.97(14)      4_664  .      6_554  N
  P1        Ca1       O3                28.60(7)      4_664  .     -1_665  N
  P1        Ca1       O3                94.01(9)      4_664  .     -3_555  N
  P1        Ca1       O3              122.55(11)      4_664  .     -5_655  N
  P1        Ca1       O1               98.08(10)      6_554  .      1_555  N
  P1        Ca1       O1               90.87(11)      6_554  .      3_655  N
  P1        Ca1       O1              166.51(13)      6_554  .      5_665  N
  P1        Ca1       O2               98.98(14)      6_554  .      2_654  N
  P1        Ca1       O2               66.74(13)      6_554  .      4_664  N
  P1        Ca1       O2               27.56(11)      6_554  .      6_554  N
  P1        Ca1       O3              122.53(11)      6_554  .     -1_665  N
  P1        Ca1       O3                28.61(7)      6_554  .     -3_555  N
  P1        Ca1       O3                94.03(9)      6_554  .     -5_655  N
  O1        Ca1       O1               76.00(16)      1_555  .      3_655  N
  O1        Ca1       O1               75.99(16)      1_555  .      5_665  N
  O1        Ca1       O2              152.62(16)      1_555  .      2_654  N
  O1        Ca1       O2               91.19(13)      1_555  .      4_664  N
  O1        Ca1       O2              124.81(15)      1_555  .      6_554  N
  O1        Ca1       O3               84.34(14)      1_555  .     -1_665  N
  O1        Ca1       O3               69.48(12)      1_555  .     -3_555  N
  O1        Ca1       O3              143.50(16)      1_555  .     -5_655  N
  O1        Ca1       O1               76.00(16)      3_655  .      5_665  N
  O1        Ca1       O2              124.84(15)      3_655  .      2_654  N
  O1        Ca1       O2              152.64(16)      3_655  .      4_664  N
  O1        Ca1       O2               91.22(13)      3_655  .      6_554  N
  O1        Ca1       O3              143.49(16)      3_655  .     -1_665  N
  O1        Ca1       O3               84.36(14)      3_655  .     -3_555  N
  O1        Ca1       O3               69.50(12)      3_655  .     -5_655  N
  O1        Ca1       O2               91.21(13)      5_665  .      2_654  N
  O1        Ca1       O2              124.80(15)      5_665  .      4_664  N
  O1        Ca1       O2              152.67(16)      5_665  .      6_554  N
  O1        Ca1       O3               69.48(12)      5_665  .     -1_665  N
  O1        Ca1       O3              143.48(16)      5_665  .     -3_555  N
  O1        Ca1       O3               84.37(14)      5_665  .     -5_655  N
  O2        Ca1       O2               76.22(18)      2_654  .      4_664  N
  O2        Ca1       O2               76.23(18)      2_654  .      6_554  N
  O2        Ca1       O3               68.44(13)      2_654  .     -1_665  N
  O2        Ca1       O3              125.13(16)      2_654  .     -3_555  N
  O2        Ca1       O3               55.81(12)      2_654  .     -5_655  N
  O2        Ca1       O2               76.22(18)      4_664  .      6_554  N
  O2        Ca1       O3               55.79(12)      4_664  .     -1_665  N
  O2        Ca1       O3               68.44(13)      4_664  .     -3_555  N
  O2        Ca1       O3              125.14(16)      4_664  .     -5_655  N
  O2        Ca1       O3              125.13(16)      6_554  .     -1_665  N
  O2        Ca1       O3               55.80(12)      6_554  .     -3_555  N
  O2        Ca1       O3               68.45(13)      6_554  .     -5_655  N
  O3        Ca1       O3               117.21(5)     -1_665  .     -3_555  N
  O3        Ca1       O3               117.23(5)     -1_665  .     -5_655  N
  O3        Ca1       O3               117.24(5)     -3_555  .     -5_655  N
  P1        Ca2       O1              173.60(14)      1_555  .      3_555  N
  P1        Ca2       O2               69.80(16)      1_555  .      5_565  N
  P1        Ca2       O3                29.46(8)      1_555  .      1_555  N
  P1        Ca2       O3              108.29(10)      1_555  .      2_555  N
  P1        Ca2       O3                29.46(8)      1_555  .     -4_556  N
  P1        Ca2       O3              108.29(10)      1_555  .     -5_555  N
  P1        Ca2       F1                82.81(7)      1_555  .      1_555  N
  P1        Ca2       Cl1               83.53(7)      1_555  .      1_555  N
  P1        Ca2       Cl1               84.73(6)      1_555  .      2_554  N
  P1        Ca2       Cl1               84.73(6)      1_555  .     -1_556  N
  P1        Ca2       Cl1               83.53(7)      1_555  .     -2_556  N
  O1        Ca2       O2              103.80(20)      3_555  .      5_565  N
  O1        Ca2       O3               150.46(8)      3_555  .      1_555  N
  O1        Ca2       O3               70.67(10)      3_555  .      2_555  N
  O1        Ca2       O3               150.46(8)      3_555  .     -4_556  N
  O1        Ca2       O3               70.67(10)      3_555  .     -5_555  N
  O1        Ca2       F1              103.59(13)      3_555  .      1_555  N
  O1        Ca2       Cl1             102.22(12)      3_555  .      1_555  N
  O1        Ca2       Cl1               99.92(9)      3_555  .      2_554  N
  O1        Ca2       Cl1               99.92(9)      3_555  .     -1_556  N
  O1        Ca2       Cl1             102.22(12)      3_555  .     -2_556  N
  O2        Ca2       O3               74.87(15)      5_565  .      1_555  N
  O2        Ca2       O3               86.92(11)      5_565  .      2_555  N
  O2        Ca2       O3               74.87(15)      5_565  .     -4_556  N
  O2        Ca2       O3               86.92(11)      5_565  .     -5_555  N
  O2        Ca2       F1              152.60(17)      5_565  .      1_555  N
  O2        Ca2       Cl1             143.09(16)      5_565  .      1_555  N
  O2        Ca2       Cl1             130.62(12)      5_565  .      2_554  N
  O2        Ca2       Cl1             130.62(12)      5_565  .     -1_556  N
  O2        Ca2       Cl1             143.09(16)      5_565  .     -2_556  N
  O3        Ca2       O3              137.56(15)      1_555  .      2_555  N
  O3        Ca2       O3               58.67(16)      1_555  .     -4_556  N
  O3        Ca2       O3                79.81(7)      1_555  .     -5_555  N
  O3        Ca2       F1               81.32(10)      1_555  .      1_555  N
  O3        Ca2       Cl1              94.42(13)      1_555  .      1_555  N
  O3        Ca2       Cl1               63.66(9)      1_555  .      2_554  N
  O3        Ca2       Cl1             102.85(11)      1_555  .     -1_556  N
  O3        Ca2       Cl1              69.58(11)      1_555  .     -2_556  N
  O3        Ca2       O3                79.81(7)      2_555  .     -4_556  N
  O3        Ca2       O3              138.03(19)      2_555  .     -5_555  N
  O3        Ca2       F1               102.16(9)      2_555  .      1_555  N
  O3        Ca2       Cl1              77.51(18)      2_555  .      1_555  N
  O3        Ca2       Cl1             142.11(15)      2_555  .      2_554  N
  O3        Ca2       Cl1              61.29(13)      2_555  .     -1_556  N
  O3        Ca2       Cl1             126.55(19)      2_555  .     -2_556  N
  O3        Ca2       O3              137.56(15)     -4_556  .     -5_555  N
  O3        Ca2       F1               81.32(10)     -4_556  .      1_555  N
  O3        Ca2       Cl1              69.58(11)     -4_556  .      1_555  N
  O3        Ca2       Cl1             102.85(11)     -4_556  .      2_554  N
  O3        Ca2       Cl1               63.66(9)     -4_556  .     -1_556  N
  O3        Ca2       Cl1              94.42(13)     -4_556  .     -2_556  N
  O3        Ca2       F1               102.16(9)     -5_555  .      1_555  N
  O3        Ca2       Cl1             126.55(19)     -5_555  .      1_555  N
  O3        Ca2       Cl1              61.29(13)     -5_555  .      2_554  N
  O3        Ca2       Cl1             142.11(15)     -5_555  .     -1_556  N
  O3        Ca2       Cl1              77.51(18)     -5_555  .     -2_556  N
  F1        Ca2       Cl1              25.77(17)      1_555  .      1_555  N
  F1        Ca2       Cl1              42.83(11)      1_555  .      2_554  N
  F1        Ca2       Cl1              42.83(11)      1_555  .     -1_556  N
  F1        Ca2       Cl1              25.77(17)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1               68.60(7)      1_555  .      2_554  N
  Cl1       Ca2       Cl1              17.07(28)      1_555  .     -1_556  N
  Cl1       Ca2       Cl1              51.53(34)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1              85.67(22)      2_554  .     -1_556  N
  Cl1       Ca2       Cl1              17.07(28)      2_554  .     -2_556  N
  Cl1       Ca2       Cl1               68.60(7)     -1_556  .     -2_556  N
  Ca1       P1        Ca1              64.64(11)      2_555  .     -1_665  N
  Ca1       P1        Ca2               78.90(6)      2_555  .      1_555  N
  Ca1       P1        O1              135.81(13)      2_555  .      1_555  N
  Ca1       P1        O2               47.40(17)      2_555  .      1_555  N
  Ca1       P1        O3              112.25(21)      2_555  .      1_555  N
  Ca1       P1        O3               60.81(15)      2_555  .     -4_556  N
  Ca1       P1        Ca2               78.89(6)     -1_665  .      1_555  N
  Ca1       P1        O1              135.82(13)     -1_665  .      1_555  N
  Ca1       P1        O2               47.40(17)     -1_665  .      1_555  N
  Ca1       P1        O3               60.81(15)     -1_665  .      1_555  N
  Ca1       P1        O3              112.23(21)     -1_665  .     -4_556  N
  Ca2       P1        O1              135.11(21)      1_555  .      1_555  N
  Ca2       P1        O2              113.60(27)      1_555  .      1_555  N
  Ca2       P1        O3               54.40(15)      1_555  .      1_555  N
  Ca2       P1        O3               54.40(15)      1_555  .     -4_556  N
  O1        P1        O2              111.28(32)      1_555  .      1_555  N
  O1        P1        O3              111.29(21)      1_555  .      1_555  N
  O1        P1        O3              111.29(21)      1_555  .     -4_556  N
  O2        P1        O3              107.29(21)      1_555  .      1_555  N
  O2        P1        O3              107.29(21)      1_555  .     -4_556  N
  O3        P1        O3              108.20(30)      1_555  .     -4_556  N
  Ca1       O1        Ca1              89.39(20)      1_555  .     -2_665  N
  Ca1       O1        Ca2              98.95(15)      1_555  .      5_555  N
  Ca1       O1        P1              131.55(14)      1_555  .      1_555  N
  Ca1       O1        Ca2              98.94(15)     -2_665  .      5_555  N
  Ca1       O1        P1              131.53(14)     -2_665  .      1_555  N
  Ca2       O1        P1               98.48(23)      5_555  .      1_555  N
  Ca1       O2        Ca1              89.09(23)      2_555  .     -1_665  N
  Ca1       O2        Ca2             114.28(15)      2_555  .      3_665  N
  Ca1       O2        P1              105.04(20)      2_555  .      1_555  N
  Ca1       O2        Ca2             114.29(15)     -1_665  .      3_665  N
  Ca1       O2        P1              105.04(20)     -1_665  .      1_555  N
  Ca2       O2        P1                123.4(4)      3_665  .      1_555  N
  Ca1       O3        Ca2              97.28(13)     -1_665  .      1_555  N
  Ca1       O3        Ca2             101.15(14)     -1_665  .      6_554  N
  Ca1       O3        P1               90.59(17)     -1_665  .      1_555  N
  Ca2       O3        Ca2             118.62(15)      1_555  .      6_554  N
  Ca2       O3        P1               96.15(18)      1_555  .      1_555  N
  Ca2       O3        P1              140.99(25)      6_554  .      1_555  N
  Ca2       F1        Ca2                  120.0      1_555  .      3_555  N
  Ca2       F1        Ca2                  120.0      1_555  .      5_555  N
  Ca2       F1        Cl1                   90.0      1_555  .      1_555  N
  Ca2       F1        Cl1                   90.0      1_555  .      2_554  N
  Ca2       F1        Cl1                   90.0      1_555  .     -1_556  N
  Ca2       F1        Cl1                   90.0      1_555  .     -2_556  N
  Ca2       F1        Ca2                  120.0      3_555  .      5_555  N
  Ca2       F1        Cl1                   90.0      3_555  .      1_555  N
  Ca2       F1        Cl1                   90.0      3_555  .      2_554  N
  Ca2       F1        Cl1                   90.0      3_555  .     -1_556  N
  Ca2       F1        Cl1                   90.0      3_555  .     -2_556  N
  Ca2       F1        Cl1                   90.0      5_555  .      1_555  N
  Ca2       F1        Cl1                   90.0      5_555  .      2_554  N
  Ca2       F1        Cl1                   90.0      5_555  .     -1_556  N
  Ca2       F1        Cl1                   90.0      5_555  .     -2_556  N
  Cl1       F1        Cl1               179.9657      1_555  .      2_554  N
  Cl1       F1        Cl1                    0.0      1_555  .     -1_556  N
  Cl1       F1        Cl1               179.9802      1_555  .     -2_556  N
  Cl1       F1        Cl1               179.9802      2_554  .     -1_556  N
  Cl1       F1        Cl1                    0.0      2_554  .     -2_556  N
  Cl1       F1        Cl1               179.9657     -1_556  .     -2_556  N
  Ca2       Cl1       Ca2               88.01(7)      1_555  .      2_555  N
  Ca2       Cl1       Ca2             102.51(21)      1_555  .      3_555  N
  Ca2       Cl1       Ca2             162.93(28)      1_555  .      4_555  N
  Ca2       Cl1       Ca2             102.51(21)      1_555  .      5_555  N
  Ca2       Cl1       Ca2               88.01(7)      1_555  .      6_555  N
  Ca2       Cl1       F1               64.23(17)      1_555  .      1_555  N
  Ca2       Cl1       F1              115.77(17)      1_555  .      2_555  N
  Ca2       Cl1       Cl1             115.77(17)      1_555  .     -1_556  N
  Ca2       Cl1       Cl1              64.23(17)      1_555  .     -2_556  N
  Ca2       Cl1       Ca2               88.01(7)      2_555  .      3_555  N
  Ca2       Cl1       Ca2              78.85(17)      2_555  .      4_555  N
  Ca2       Cl1       Ca2             162.93(28)      2_555  .      5_555  N
  Ca2       Cl1       Ca2              78.85(17)      2_555  .      6_555  N
  Ca2       Cl1       F1              132.83(11)      2_555  .      1_555  N
  Ca2       Cl1       F1               47.17(11)      2_555  .      2_555  N
  Ca2       Cl1       Cl1              47.17(11)      2_555  .     -1_556  N
  Ca2       Cl1       Cl1             132.83(11)      2_555  .     -2_556  N
  Ca2       Cl1       Ca2               88.01(7)      3_555  .      4_555  N
  Ca2       Cl1       Ca2             102.51(21)      3_555  .      5_555  N
  Ca2       Cl1       Ca2             162.93(28)      3_555  .      6_555  N
  Ca2       Cl1       F1               64.23(17)      3_555  .      1_555  N
  Ca2       Cl1       F1              115.77(17)      3_555  .      2_555  N
  Ca2       Cl1       Cl1             115.77(17)      3_555  .     -1_556  N
  Ca2       Cl1       Cl1              64.23(17)      3_555  .     -2_556  N
  Ca2       Cl1       Ca2               88.01(7)      4_555  .      5_555  N
  Ca2       Cl1       Ca2              78.85(17)      4_555  .      6_555  N
  Ca2       Cl1       F1              132.83(11)      4_555  .      1_555  N
  Ca2       Cl1       F1               47.17(11)      4_555  .      2_555  N
  Ca2       Cl1       Cl1              47.17(11)      4_555  .     -1_556  N
  Ca2       Cl1       Cl1             132.83(11)      4_555  .     -2_556  N
  Ca2       Cl1       Ca2               88.01(7)      5_555  .      6_555  N
  Ca2       Cl1       F1               64.23(17)      5_555  .      1_555  N
  Ca2       Cl1       F1              115.77(17)      5_555  .      2_555  N
  Ca2       Cl1       Cl1             115.77(17)      5_555  .     -1_556  N
  Ca2       Cl1       Cl1              64.23(17)      5_555  .     -2_556  N
  Ca2       Cl1       F1              132.83(11)      6_555  .      1_555  N
  Ca2       Cl1       F1               47.17(11)      6_555  .      2_555  N
  Ca2       Cl1       Cl1              47.17(11)      6_555  .     -1_556  N
  Ca2       Cl1       Cl1             132.83(11)      6_555  .     -2_556  N
  F1        Cl1       F1                179.9657      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               179.9657     -1_556  .     -2_556  N

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

_exptl_special_details
; ?
;

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

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

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

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

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

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

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

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

_diffrn_radiation_monochromator   ?

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

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

# 10. Specimen size and mounting information

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

_pd_spec_size_axial               ?       # perpendicular to
                                          # equatorial plane

_pd_spec_size_equat               ?       # parallel to
                                          # scattering vector
                                          # in transmission

_pd_spec_size_thick               ?       # parallel to
                                          # scattering vector
                                          # in reflection

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

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

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


loop_ _atom_type_symbol
      _atom_type_number_in_cell
      _atom_type_scat_dispersion_real
      _atom_type_scat_dispersion_imag
      _atom_type_scat_Cromer_Mann_a1
      _atom_type_scat_Cromer_Mann_a2
      _atom_type_scat_Cromer_Mann_a3
      _atom_type_scat_Cromer_Mann_a4
      _atom_type_scat_Cromer_Mann_b1
      _atom_type_scat_Cromer_Mann_b2
      _atom_type_scat_Cromer_Mann_b3
      _atom_type_scat_Cromer_Mann_b4
      _atom_type_scat_Cromer_Mann_c
      _atom_type_scat_source
  Ca        10.0    0.000    0.000
 8.62660 10.4421 7.38730 0.65990 1.58990 85.7484 1.02110 178.437 1.37510 
  International_Tables_Vol_C
  P          6.0    0.000    0.000
 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080 68.1645 1.11490 
  International_Tables_Vol_C
  O         24.0    0.000    0.000
 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 
  International_Tables_Vol_C
  F          0.873    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         1.127    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              0.0623
_pd_proc_ls_prof_wR_factor             0.0844
_pd_proc_ls_prof_wR_expected           0.0849
_refine_ls_R_Fsqd_factor               0.10503

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  4 terms.
 Shifted Chebyshev function of 1st kind
      1:    108.677     2:   -102.539     3:    52.6700     4:   -16.8281    
;

_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)   =  -22.683 #3(GW)   =   19.767
 #4(LX)   =    3.926 #5(LY)   =   10.835 #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                 2010-01-22T11:02:42
_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              5.00296
_pd_proc_2theta_range_max              124.99297
_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
  628.0     0.0        314.34070   .
  630.0     0.0        314.25305   .
  622.0     0.0        314.16550   .
  572.0     0.0        314.07785   .
  576.0     0.0        313.99033   .
  646.0     0.0        313.90280   .
  618.0     0.0        313.81525   .
  606.0     0.0        313.72772   .
  589.0     0.0        313.64026   .
  594.0     0.0        313.55280   .
  629.0     0.0        313.46530   .
  608.0     0.0        313.37787   .
  595.0     0.0        313.29047   .
  593.0     0.0        313.20306   .
  641.0     0.0        313.11569   .
  620.0     0.0        313.02835   .
  639.0     0.0        312.94101   .
  632.0     0.0        312.85370   .
  626.0     0.0        312.76642   .
  644.0     0.0        312.67911   .
  623.0     0.0        312.59186   .
  612.0     0.0        312.50461   .
  594.0     0.0        312.41739   .
  596.0     0.0        312.33017   .
  619.0     0.0        312.24301   .
  618.0     0.0        312.15585   .
  606.0     0.0        312.06870   .
  609.0     0.0        311.98160   .
  602.0     0.0        311.89447   .
  655.0     0.0        311.80737   .
  631.0     0.0        311.72031   .
  622.0     0.0        311.63327   .
  599.0     0.0        311.54623   .
  639.0     0.0        311.45920   .
  603.0     0.0        311.37222   .
  603.0     0.0        311.28522   .
  610.0     0.0        311.19827   .
  596.0     0.0        311.11136   .
  652.0     0.0        311.02444   .
  640.0     0.0        310.93753   .
  628.0     0.0        310.85065   .
  596.0     0.0        310.76379   .
  579.0     0.0        310.67694   .
  641.0     0.0        310.59015   .
  626.0     0.0        310.50333   .
  600.0     0.0        310.41650   .
  613.0     0.0        310.32974   .
  632.0     0.0        310.24304   .
  570.0     0.0        310.15628   .
  629.0     0.0        310.06955   .
  628.0     0.0        309.98291   .
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  73.0      0.01370    44.27939    56.02803
  67.0      0.01493    44.27383    56.21124
  53.0      0.01887    44.26825    56.31627
  65.0      0.01538    44.26267    56.33825
  63.0      0.01587    44.25708    56.27606
  63.0      0.01587    44.25150    56.13246
  58.0      0.01724    44.24591    55.91381
  72.0      0.01389    44.24031    55.62931
  59.0      0.01695    44.23471    55.29015
  64.0      0.01562    44.22910    54.90838
  64.0      0.01562    44.22348    54.49608
  53.0      0.01887    44.21787    54.06460
  55.0      0.01818    44.21225    53.62400
  60.0      0.01667    44.20662    53.18279
  61.0      0.01639    44.20098    52.74789
  56.0      0.01786    44.19535    52.32464
  49.0      0.02041    44.18970    51.91693
  46.0      0.02174    44.18406    51.52740
  47.0      0.02128    44.17840    51.15759
  49.0      0.02041    44.17274    50.80820
  59.0      0.01695    44.16708    50.47924
  44.0      0.02273    44.16141    50.17022
  51.0      0.01961    44.15574    49.88018
  48.0      0.02083    44.15006    49.60804
  50.0      0.02000    44.14437    49.35253
  42.0      0.02381    44.13869    49.11241
  53.0      0.01887    44.13300    48.88652
  53.0      0.01887    44.12730    48.67382
  59.0      0.01695    44.12159    48.47351
  48.0      0.02083    44.11588    48.28484
  47.0      0.02128    44.11017    48.10735
  62.0      0.01613    44.10445    47.94058
  52.0      0.01923    44.09872    47.78417
  71.0      0.01408    44.09299    47.63787
  53.0      0.01887    44.08726    47.50134
  53.0      0.01887    44.08152    47.37429
  55.0      0.01818    44.07578    47.25637
  45.0      0.02222    44.07003    47.14726
  60.0      0.01667    44.06428    47.04651
  42.0      0.02381    44.05851    46.95379
  51.0      0.01961    44.05275    46.86871
  54.0      0.01852    44.04698    46.79084
  44.0      0.02273    44.04120    46.71987
  44.0      0.02273    44.03542    46.65538
  48.0      0.02083    44.02964    46.59708
  52.0      0.01923    44.02385    46.54467
  42.0      0.02381    44.01805    46.49786
  50.0      0.02000    44.01225    46.45643
  57.0      0.01754    44.00645    46.42017
  48.0      0.02083    44.00064    46.38889
  50.0      0.02000    43.99482    46.36248
  49.0      0.02041    43.98900    46.34081
  40.0      0.02500    43.98317    46.32381
  47.0      0.02128    43.97734    46.31147
  57.0      0.01754    43.97150    46.30375
  47.0      0.02128    43.96566    46.31037
  48.0      0.02083    43.95982    46.31210
  62.0      0.01613    43.95396    46.31864
  49.0      0.02041    43.94811    46.33020
  45.0      0.02222    43.94225    46.34686
  54.0      0.01852    43.93638    46.36890
  46.0      0.02174    43.93051    46.39653
  43.0      0.02326    43.92463    46.43002
  54.0      0.01852    43.91875    46.46972
  62.0      0.01613    43.91286    46.51596
  60.0      0.01667    43.90696    46.56911
  41.0      0.02439    43.90107    46.62962
  54.0      0.01852    43.89516    46.69790
  41.0      0.02439    43.88925    46.77439
  39.0      0.02564    43.88335    46.85963
  35.0      0.02857    43.87742    46.95409
  49.0      0.02041    43.87150    47.05829
  50.0      0.02000    43.86557    47.17271
  42.0      0.02381    43.85964    47.29787
  39.0      0.02564    43.85369    47.43424
  42.0      0.02381    43.84775    47.58218
  46.0      0.02174    43.84180    47.74209
  39.0      0.02564    43.83585    47.91418
  49.0      0.02041    43.82989    48.09855
  54.0      0.01852    43.82392    48.29506
  65.0      0.01538    43.81796    48.50338
  51.0      0.01961    43.81198    48.72279
  58.0      0.01724    43.80600    48.95212
  53.0      0.01887    43.80001    49.18979
  65.0      0.01538    43.79402    49.43351
  51.0      0.01961    43.78802    49.68026
  65.0      0.01538    43.78202    49.92632
  50.0      0.02000    43.77602    50.16715
  52.0      0.01923    43.77001    50.39745
  41.0      0.02439    43.76399    50.61139
  52.0      0.01923    43.75797    50.80276
  55.0      0.01818    43.75194    50.96550
  57.0      0.01754    43.74590    51.09405
  44.0      0.02273    43.73987    51.18386
  74.0      0.01351    43.73383    51.23197
  52.0      0.01923    43.72778    51.25272
  43.0      0.02326    43.72172    51.21582
  62.0      0.01613    43.71566    51.13951
  50.0      0.02000    43.70960    51.02817
  61.0      0.01639    43.70353    50.88721
  56.0      0.01786    43.69746    50.72299
  61.0      0.01639    43.69138    50.54196
  45.0      0.02222    43.68530    50.35043
  48.0      0.02083    43.67920    50.15418
  56.0      0.01786    43.67311    49.95840
  45.0      0.02222    43.66701    49.76741
  49.0      0.02041    43.66090    49.58493
  50.0      0.02000    43.65479    49.41380
  56.0      0.01786    43.64868    49.25709
  76.0      0.01316    43.64256    49.11514
  47.0      0.02128    43.63643    48.98999
  48.0      0.02083    43.63029    48.89569
  50.0      0.02000    43.62416    48.80714
  61.0      0.01639    43.61802    48.73790
  34.0      0.02941    43.61187    48.68838
  42.0      0.02381    43.60572    48.65899
  37.0      0.02703    43.59956    48.65011
  49.0      0.02041    43.59340    48.66200
  54.0      0.01852    43.58723    48.69497
  59.0      0.01695    43.58105    48.74928
  50.0      0.02000    43.57487    48.82520
  47.0      0.02128    43.56869    48.92289
  55.0      0.01818    43.56250    49.04267
  52.0      0.01923    43.55630    49.18460
  52.0      0.01923    43.55010    49.34875
  61.0      0.01639    43.54390    49.53511
  62.0      0.01613    43.53769    49.74342
  57.0      0.01754    43.53148    49.97327
  48.0      0.02083    43.52525    50.22389
  49.0      0.02041    43.51902    50.49421
  58.0      0.01724    43.51280    50.78268
  48.0      0.02083    43.50656    51.08730
  52.0      0.01923    43.50032    51.40538
  65.0      0.01538    43.49407    51.72609
  63.0      0.01587    43.48781    52.06057
  57.0      0.01754    43.48156    52.39647
  55.0      0.01818    43.47529    52.72830
  56.0      0.01786    43.46902    53.04979
  62.0      0.01613    43.46275    53.35404
  65.0      0.01538    43.45647    53.63365
  52.0      0.01923    43.45019    53.88081
  51.0      0.01961    43.44390    54.08764
  50.0      0.02000    43.43760    54.24667
  60.0      0.01667    43.43130    54.35128
  53.0      0.01887    43.42500    54.39621
  63.0      0.01587    43.41869    54.37819
  75.0      0.01333    43.41237    54.29625
  64.0      0.01562    43.40604    54.15198
  65.0      0.01538    43.39972    53.94940
  59.0      0.01695    43.39339    53.69465
  64.0      0.01562    43.38705    53.38792
  70.0      0.01429    43.38070    53.05306
  53.0      0.01887    43.37436    52.69143
  60.0      0.01667    43.36800    52.31175
  57.0      0.01754    43.36164    51.92202
  42.0      0.02381    43.35528    51.52525
  62.0      0.01613    43.34891    51.13545
  61.0      0.01639    43.34253    50.75330
  58.0      0.01724    43.33615    50.38260
  50.0      0.02000    43.32977    50.02604
  53.0      0.01887    43.32338    49.68557
  58.0      0.01724    43.31698    49.36246
  49.0      0.02041    43.31058    49.05739
  53.0      0.01887    43.30417    48.77066
  46.0      0.02174    43.29776    48.50219
  48.0      0.02083    43.29134    48.25168
  59.0      0.01695    43.28492    48.01862
  62.0      0.01613    43.27849    47.80242
  52.0      0.01923    43.27205    47.60233
  52.0      0.01923    43.26562    47.41761
  43.0      0.02326    43.25917    47.24743
  40.0      0.02500    43.25272    47.10020
  47.0      0.02128    43.24627    46.95676
  41.0      0.02439    43.23981    46.82546
  50.0      0.02000    43.23334    46.70557
  52.0      0.01923    43.22686    46.59630
  55.0      0.01818    43.22039    46.49744
  55.0      0.01818    43.21391    46.40742
  42.0      0.02381    43.20742    46.32612
  51.0      0.01961    43.20092    46.25291
  54.0      0.01852    43.19443    46.18731
  58.0      0.01724    43.18793    46.12880
  49.0      0.02041    43.18142    46.07701
  43.0      0.02326    43.17490    46.03150
  42.0      0.02381    43.16838    45.99195
  58.0      0.01724    43.16186    45.95802
  42.0      0.02381    43.15533    45.92951
  44.0      0.02273    43.14880    45.90510
  52.0      0.01923    43.14225    45.88669
  49.0      0.02041    43.13570    45.87309
  36.0      0.02778    43.12915    45.86414
  45.0      0.02222    43.12260    45.85971
  55.0      0.01818    43.11603    45.85978
  41.0      0.02439    43.10946    45.86417
  45.0      0.02222    43.10289    45.87288
  47.0      0.02128    43.09631    45.88582
  40.0      0.02500    43.08972    45.90294
  45.0      0.02222    43.08313    45.92416
  50.0      0.02000    43.07653    45.94941
  43.0      0.02326    43.06993    45.97856
  57.0      0.01754    43.06332    46.01144
  47.0      0.02128    43.05672    46.04792
  45.0      0.02222    43.05010    46.08766
  44.0      0.02273    43.04348    46.13034
  56.0      0.01786    43.03685    46.17554
  61.0      0.01639    43.03022    46.22275
  57.0      0.01754    43.02357    46.27129
  48.0      0.02083    43.01693    46.32050
  50.0      0.02000    43.01028    46.36960
  61.0      0.01639    43.00363    46.41777
  65.0      0.01538    42.99697    46.46426
  56.0      0.01786    42.99030    46.50839
  54.0      0.01852    42.98363    46.54964
  64.0      0.01562    42.97695    46.58772
  50.0      0.02000    42.97026    46.62254
  43.0      0.02326    42.96358    46.65442
  48.0      0.02083    42.95689    46.68383
  50.0      0.02000    42.95019    46.71152
  69.0      0.01449    42.94348    46.73849
  32.0      0.03125    42.93677    46.76574
  39.0      0.02564    42.93006    46.79446
  53.0      0.01887    42.92334    46.82579
  49.0      0.02041    42.91661    46.86083
  38.0      0.02632    42.90988    46.90064
  63.0      0.01587    42.90314    46.94621
  37.0      0.02703    42.89640    46.99847
  41.0      0.02439    42.88965    47.05828
  42.0      0.02381    42.88290    47.12652
  48.0      0.02083    42.87614    47.20393
  53.0      0.01887    42.86937    47.29133
  52.0      0.01923    42.86261    47.38952
  53.0      0.01887    42.85583    47.49930
  44.0      0.02273    42.84904    47.62147
  49.0      0.02041    42.84226    47.75692
  62.0      0.01613    42.83547    47.90654
  60.0      0.01667    42.82867    48.07132
  53.0      0.01887    42.82187    48.25218
  42.0      0.02381    42.81506    48.45020
  47.0      0.02128    42.80824    48.66646
  48.0      0.02083    42.80142    48.90203
  56.0      0.01786    42.79460    49.15811
  43.0      0.02326    42.78777    49.43581
  49.0      0.02041    42.78093    49.73632
  56.0      0.01786    42.77409    50.06078
  45.0      0.02222    42.76724    50.41031
  46.0      0.02174    42.76039    50.78588
  62.0      0.01613    42.75353    51.18845
  65.0      0.01538    42.74667    51.61876
  61.0      0.01639    42.73980    52.07730
  51.0      0.01961    42.73293    52.56420
  60.0      0.01667    42.72604    53.07921
  45.0      0.02222    42.71916    53.62145
  49.0      0.02041    42.71227    54.18937
  69.0      0.01449    42.70537    54.78040
  54.0      0.01852    42.69846    55.39098
  57.0      0.01754    42.69156    56.01629
  56.0      0.01786    42.68464    56.64995
  63.0      0.01587    42.67772    57.28420
  52.0      0.01923    42.67081    57.91162
  60.0      0.01667    42.66387    58.51789
  63.0      0.01587    42.65694    59.09328
  63.0      0.01587    42.64999    59.62591
  70.0      0.01429    42.64305    60.10431
  67.0      0.01493    42.63609    60.51838
  69.0      0.01449    42.62914    60.85984
  61.0      0.01639    42.62218    61.12501
  71.0      0.01408    42.61520    61.31255
  62.0      0.01613    42.60823    61.42561
  68.0      0.01471    42.60125    61.47110
  59.0      0.01695    42.59426    61.45920
  66.0      0.01515    42.58727    61.40247
  72.0      0.01389    42.58027    61.31497
  70.0      0.01429    42.57327    61.21122
  65.0      0.01538    42.56627    61.10540
  52.0      0.01923    42.55925    61.01076
  51.0      0.01961    42.55223    60.93911
  58.0      0.01724    42.54521    60.90063
  67.0      0.01493    42.53818    60.90381
  69.0      0.01449    42.53114    60.95538
  64.0      0.01562    42.52410    61.06041
  55.0      0.01818    42.51706    61.22241
  60.0      0.01667    42.51000    61.44331
  56.0      0.01786    42.50294    61.72353
  56.0      0.01786    42.49588    62.06191
  62.0      0.01613    42.48880    62.45560
  62.0      0.01613    42.48173    62.89992
  61.0      0.01639    42.47465    63.38816
  66.0      0.01515    42.46757    63.91135
  69.0      0.01449    42.46048    64.45813
  58.0      0.01724    42.45337    65.01460
  59.0      0.01695    42.44627    65.56444
  70.0      0.01429    42.43916    66.08909
  70.0      0.01429    42.43205    66.56850
  69.0      0.01449    42.42493    66.98176
  70.0      0.01429    42.41780    67.30850
  58.0      0.01724    42.41067    67.53027
  68.0      0.01471    42.40353    67.63189
  68.0      0.01471    42.39639    67.60291
  58.0      0.01724    42.38924    67.43846
  67.0      0.01493    42.38209    67.14207
  47.0      0.02128    42.37492    66.71782
  76.0      0.01316    42.36777    66.17672
  63.0      0.01587    42.36060    65.53639
  62.0      0.01613    42.35342    64.81509
  63.0      0.01587    42.34624    64.03216
  60.0      0.01667    42.33905    63.20651
  51.0      0.01961    42.33186    62.35580
  70.0      0.01429    42.32466    61.49578
  64.0      0.01562    42.31746    60.63988
  61.0      0.01639    42.31025    59.79919
  59.0      0.01695    42.30303    58.98242
  60.0      0.01667    42.29580    58.19635
  62.0      0.01613    42.28858    57.44589
  60.0      0.01667    42.28134    56.73443
  60.0      0.01667    42.27411    56.06415
  52.0      0.01923    42.26686    55.43623
  42.0      0.02381    42.25962    54.85114
  47.0      0.02128    42.25236    54.30876
  49.0      0.02041    42.24509    53.80853
  61.0      0.01639    42.23783    53.34960
  48.0      0.02083    42.23056    52.93094
  47.0      0.02128    42.22328    52.55135
  59.0      0.01695    42.21599    52.20966
  51.0      0.01961    42.20871    51.90458
  46.0      0.02174    42.20141    51.63491
  49.0      0.02041    42.19411    51.39951
  50.0      0.02000    42.18681    51.19723
  54.0      0.01852    42.17949    51.02713
  54.0      0.01852    42.17217    50.88828
  41.0      0.02439    42.16484    50.77994
  55.0      0.01818    42.15752    50.70144
  55.0      0.01818    42.15018    50.65227
  53.0      0.01887    42.14284    50.63202
  56.0      0.01786    42.13550    50.64043
  58.0      0.01724    42.12815    50.67738
  44.0      0.02273    42.12079    50.74280
  69.0      0.01449    42.11342    50.83552
  64.0      0.01562    42.10606    50.95831
  61.0      0.01639    42.09868    51.11010
  64.0      0.01562    42.09130    51.29120
  62.0      0.01613    42.08391    51.50196
  56.0      0.01786    42.07652    51.74272
  57.0      0.01754    42.06912    52.01372
  55.0      0.01818    42.06172    52.31518
  59.0      0.01695    42.05431    52.64709
  51.0      0.01961    42.04689    53.00922
  49.0      0.02041    42.03947    53.40092
  56.0      0.01786    42.03205    53.82116
  62.0      0.01613    42.02462    54.26821
  56.0      0.01786    42.01718    54.73965
  65.0      0.01538    42.00974    55.23209
  58.0      0.01724    42.00229    55.74108
  72.0      0.01389    41.99483    56.26104
  59.0      0.01695    41.98737    56.78510
  75.0      0.01333    41.97990    57.30522
  66.0     .           .           .
_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  296.340    259.632    180.00   8.25318  13.01 
   0   1   1 o  192.304    185.582     0.00    5.26156   7.49 
   1   1   0 o  246.686    52.670     180.00   4.76498   3.54 
   0   2   0 o  541.096    237.305    180.00   4.12659   5.93 
   1   1   1 o  383.896    296.518     0.00    3.90780   7.80 
   0   2   1 o  207.358    259.551     0.00    3.53189   3.39 
   0   0   2 o  14581.632  15374.170  180.00   3.41467  40.99 
   0   1   2 o  267.570    273.869    180.00   3.15528   4.11 
   1   2   0 o  2386.607   2400.672   180.00   3.11941  14.89 
   2   1   0 o  25.048     25.264     180.00   3.11941   0.23 
   1   2   1 o  9406.906   9590.271   180.00   2.83743  96.94 
   2   1   1 o  4294.688   4378.796   180.00   2.83743  44.46 
   1   1   2 o  8386.478   8470.200    0.00    2.77557  89.24 
   0   3   0 o  21219.229  21319.021   0.00    2.75106  100.00
   0   2   2 o  2995.454   2792.642   180.00   2.63078  26.96 
   0   3   1 o  1106.674   683.421     0.00    2.55180   8.65 
   2   2   0 o  278.128    204.879     0.00    2.38249   0.98 
   1   2   2 o  569.941    535.816    180.00   2.30308   3.59 
   2   1   2 o  917.706    861.678     0.00    2.30308   5.89 
   3   1   0 o  9064.659   8532.550    0.00    2.28902  27.35 
   1   3   0 o  1279.761   1203.833   180.00   2.28902   3.90 
   2   2   1 o  169.808    157.706    180.00   2.24953   1.07 
   0   1   3 o  64.323     54.986      0.00    2.19450   0.39 
   3   1   1 o  1525.311   1433.008    0.00    2.17035   8.65 
   1   3   1 o  216.315    204.432    180.00   2.17035   1.11 
   0   3   2 o  823.034    661.896     0.00    2.14229   4.45 
   0   4   0 o  985.823    649.033     0.00    2.06330   2.48 
   1   1   3 o  1875.656   1495.746    0.00    2.05407   9.91 
   0   2   3 o  1167.933   955.314     0.00    1.99327   5.67 
   0   4   1 o  113.840    91.427      0.00    1.97512   0.55 
   2   2   2 o  11453.192  10929.121   0.00    1.95390  52.36 
   3   1   2 o  1908.007   1813.410   180.00   1.90134   8.09 
   1   3   2 o  1816.994   1727.304   180.00   1.90134   7.67 
   2   3   0 o  19.520     17.643      0.00    1.89341   0.05 
   3   2   0 o  3344.078   3108.000   180.00   1.89341   6.71 
   1   2   3 o  7595.870   7467.012    0.00    1.83886  31.52 
   2   1   3 o  3690.478   3627.520    0.00    1.83886  15.40 
   2   3   1 o  3060.309   3182.993    0.00    1.82458  11.62 
   3   2   1 o  3244.469   3375.216    0.00    1.82458  12.38 
   1   4   0 o  6544.205   5963.100    0.00    1.80099  11.79 
   4   1   0 o  4989.441   4536.942    0.00    1.80099   9.18 
   0   4   2 o  3801.535   3870.864   180.00   1.76595  13.91 
   0   3   3 o  579.282    582.044    180.00   1.75385   2.08 
   1   4   1 o  65.140     59.521      0.00    1.74146   0.22 
   4   1   1 o  33.480     30.401      0.00    1.74146   0.12 
   0   0   4 o  35941.43   37853.77    0.00    1.70734  21.91 
   0   1   4 o  566.987    619.080    180.00   1.67194   1.95 
   3   2   2 o   0.130      0.138     180.00   1.65589   0.00 
   2   3   2 o  2375.745   2558.453   180.00   1.65589   7.33 
   0   5   0 o  81.080     70.596      0.00    1.65064   0.14 
   2   2   3 o  55.003     56.929     180.00   1.64590   0.15 
   1   3   3 o  1298.594   1435.247   180.00   1.61412   3.87 
   3   1   3 o  969.810    1075.145   180.00   1.61412   2.98 
   1   1   4 o  23.102     27.606      0.00    1.60728   0.07 
   0   5   1 o  856.460    1000.388    0.00    1.60444   2.31 
   4   1   2 o  136.945    122.953     0.00    1.59300   0.42 
   1   4   2 o  685.419    617.421     0.00    1.59300   2.02 
   3   3   0 o  1190.680   1209.376    0.00    1.58833   1.64 
   0   2   4 o  16.901     86.951     180.00   1.57764   0.12 
   2   4   0 o  53.132     67.260     180.00   1.55971   0.10 
   4   2   0 o  3787.031   4471.783   180.00   1.55971   4.98 
   3   3   1 o  1499.280   1653.815    0.00    1.54704   3.93 
   0   4   3 o   3.152      3.878     180.00   1.52879   0.02 
   2   4   1 o  622.044    618.707    180.00   1.52055   1.52 
   4   2   1 o  1322.519   1315.161   180.00   1.52055   3.34 
   1   2   4 o  873.695    910.169    180.00   1.49768   2.44 
   2   1   4 o  1702.773   1769.525   180.00   1.49768   4.46 
   0   5   2 o  4218.594   4075.920   180.00   1.48611  10.15 
   5   1   0 o   1.764      0.797      0.00    1.48232   0.01 
   1   5   0 o  1883.842   1705.352   180.00   1.48232   2.22 
   2   3   3 o  3309.663   3200.508   180.00   1.45570   7.75 
   3   2   3 o  244.282    234.985    180.00   1.45570   0.66 
   0   3   4 o  4881.413   4594.520    0.00    1.45067  12.08 
   5   1   1 o  692.579    677.939    180.00   1.44859   1.59 
   1   5   1 o  5010.194   4907.207   180.00   1.44859  11.20 
   3   3   2 o  1266.995   1319.996    0.00    1.44015   2.97 
   4   2   2 o  568.052    606.744     0.00    1.41871   1.24 
   2   4   2 o  1050.715   1119.993    0.00    1.41871   2.22 
   4   1   3 o  316.981    421.623    180.00   1.41242   0.69 
   1   4   3 o  106.940    141.708    180.00   1.41242   0.23 
   2   2   4 o  -1.751     15.332     180.00   1.38778   0.00 
   0   6   0 o  662.856    560.945     0.00    1.37553   0.65 
   1   3   4 o  96.721     191.444    180.00   1.36857   0.23 
   3   1   4 o  65.990     117.083     0.00    1.36857   0.12 
   5   1   2 o  271.326    314.492    180.00   1.35973   0.53 
   1   5   2 o  1280.018   1484.458    0.00    1.35973   2.50 
   4   3   0 o  411.867    534.550     0.00    1.35681   0.40 
   3   4   0 o  251.821    325.207    180.00   1.35681   0.24 
   0   6   1 o  -0.151      0.000      0.00    1.34845   0.00 
   0   1   5 o  32.104     60.628      0.00    1.34754   0.07 
   0   5   3 o  69.445     136.061     0.00    1.33631   0.14 
   3   4   1 o  2425.415   2585.264    0.00    1.33080   4.44 
   4   3   1 o  157.940    168.184    180.00   1.33080   0.28 
   5   2   0 o  1591.103   1735.730    0.00    1.32157   1.42 
   2   5   0 o  4625.208   5050.192    0.00    1.32157   4.16 
   0   4   4 o  124.357    142.484     0.00    1.31539   0.26 
   1   1   5 o  201.227    268.204     0.00    1.31299   0.40 
   3   3   3 o  142.650    105.632    180.00   1.30260   0.30 
   5   2   1 o  301.684    314.386    180.00   1.29750   0.56 
   2   5   1 o  1048.498   1091.005   180.00   1.29750   1.86 
   0   2   5 o  265.034    261.893     0.00    1.29669   0.50 
   2   4   3 o  534.842    507.370     0.00    1.28667   0.94 
   4   2   3 o  2941.039   2788.529    0.00    1.28667   5.20 
   0   6   2 o  1209.888   1215.068    0.00    1.27590   2.20 
   2   3   4 o  33.199     26.902      0.00    1.26796   0.07 
   3   2   4 o  1518.820   1268.981   180.00   1.26796   2.71 
   3   4   2 o  45.240     43.182     180.00   1.26092   0.10 
   4   3   2 o  3221.718   3111.117   180.00   1.26092   5.34 
   1   6   0 o  1714.229   1632.750   180.00   1.25860   1.39 
   6   1   0 o  943.713    897.566    180.00   1.25860   0.79 
   2   1   5 o  1411.653   1234.897   180.00   1.25119   2.57 
   1   2   5 o  3217.303   2816.467   180.00   1.25119   5.82 
   5   1   3 o  128.216    118.862     0.00    1.24218   0.25 
   1   5   3 o  3755.424   3522.813    0.00    1.24218   6.28 
   1   4   4 o  1966.270   1809.971    0.00    1.23906   3.33 
   4   1   4 o  2680.987   2465.375    0.00    1.23906   4.60 
   1   6   1 o  179.136    162.104    180.00   1.23775   0.29 
   6   1   1 o  452.312    411.777    180.00   1.23775   0.70 
   5   2   2 o  6277.574   5791.689    0.00    1.23248  10.01 
   2   5   2 o  774.291    711.997     0.00    1.23248   1.28 
   0   3   5 o  261.895    128.664     0.00    1.22338   0.43 
   4   4   0 o  6180.981   4132.432    0.00    1.19124   4.59 
   0   5   4 o  563.743    243.445     0.00    1.18672   0.86 
   2   2   5 o  287.678    160.810    180.00   1.18495   0.45 
   1   6   2 o   6.325      4.325      0.00    1.18093   0.01 
   6   1   2 o  1047.203   737.881     0.00    1.18093   1.51 
   0   7   0 o  10.844      6.802      0.00    1.17903   0.01 
   5   3   0 o  1514.318   1019.321    0.00    1.17903   1.09 
   3   5   0 o  88.890     59.430      0.00    1.17903   0.06 
   0   6   3 o  280.738    188.147    180.00   1.17730   0.41 
   4   4   1 o  1345.500   1157.777   180.00   1.17353   1.89 
   1   3   5 o  174.073    149.971    180.00   1.17293   0.25 
   3   1   5 o  654.303    555.641     0.00    1.17293   1.04 
   3   4   3 o  3915.288   3555.377   180.00   1.16550   5.69 
   4   3   3 o   0.025      0.000     180.00   1.16550   0.00 
   3   3   4 o  886.626    656.799     0.00    1.16292   1.32 
   3   5   1 o  145.510    90.017     180.00   1.16184   0.20 
   0   7   1 o   2.312      1.093      0.00    1.16184   0.00 
   5   3   1 o  79.956     49.852      0.00    1.16184   0.11 
   4   2   4 o  3020.430   2606.259   180.00   1.15154   4.51 
   2   4   4 o  1998.578   1724.638   180.00   1.15154   2.98 
   2   6   0 o  101.901    72.254     180.00   1.14451   0.07 
   6   2   0 o  531.935    370.825    180.00   1.14451   0.38 
   2   5   3 o  1438.201   1156.369    0.00    1.14293   2.05 
   5   2   3 o  291.047    231.536     0.00    1.14293   0.43 
   0   4   5 o  114.356    92.205      0.00    1.13893   0.18 
   0   0   6 o  12819.820  10561.457  180.00   1.13822   3.28 
   2   6   1 o  183.433    105.170     0.00    1.12877   0.24 
   6   2   1 o  23.483     13.617     180.00   1.12877   0.03 
   0   1   6 o  596.539    412.323    180.00   1.12755   0.94 
   4   4   2 o  222.346    212.248    180.00   1.12477   0.31 
   5   1   4 o  144.873    120.722    180.00   1.11932   0.23 
   1   5   4 o  3180.854   2697.330   180.00   1.11932   4.54 
   5   3   2 o  3143.425   2860.392   180.00   1.11446   4.31 
   0   7   2 o  1703.248   1550.983   180.00   1.11446   2.32 
   3   5   2 o  1892.057   1723.209   180.00   1.11446   2.57 
   3   2   5 o  2307.356   1835.162    0.00    1.10772   3.33 
   2   3   5 o  1155.683   917.339     0.00    1.10772   1.68 
   1   1   6 o  3998.135   3154.622    0.00    1.10708   6.00 
   6   1   3 o  498.321    381.761     0.00    1.10146   0.66 
   1   6   3 o  35.107     25.927     180.00   1.10146   0.05 
   0   2   6 o  505.338    435.059    180.00   1.09725   0.75 
   7   1   0 o  5457.576   4024.478    0.00    1.09316   3.61 
   1   7   0 o  1150.977   847.060     0.00    1.09316   0.76 
   1   4   5 o  26.610     11.925      0.00    1.08829   0.04 
   4   1   5 o   7.386      3.006      0.00    1.08829   0.01 
   2   6   2 o  1334.182   867.062    180.00   1.08518   1.72 
   6   2   2 o  157.231    101.154     0.00    1.08518   0.21 
   7   1   1 o  210.738    54.770      0.00    1.07942   0.26 
   1   7   1 o  204.974    48.923     180.00   1.07942   0.26 
   0   6   4 o  789.064    404.436     0.00    1.07115   1.03 
   1   2   6 o  17.893      8.802     180.00   1.06927   0.02 
   2   1   6 o  669.637    317.101    180.00   1.06927   0.93 
   4   3   4 o  397.848    271.664     0.00    1.06224   0.52 
   3   4   4 o  618.421    419.636    180.00   1.06224   0.81 
   4   5   0 o  90.915     61.995      0.00    1.05671   0.05 
   5   4   0 o  197.223    130.596    180.00   1.05671   0.12 
   4   4   3 o  53.287     28.814      0.00    1.05547   0.07 
   0   5   5 o  669.662    680.503     0.00    1.05231   0.89 
   0   3   6 o  127.975    142.091    180.00   1.05176   0.19 
   0   7   3 o  441.904    453.631    180.00   1.04694   0.58 
   5   3   3 o  59.258     60.819     180.00   1.04694   0.08 
   3   5   3 o  254.851    261.576     0.00    1.04694   0.33 
   2   5   4 o  1259.578   1268.923    0.00    1.04507   1.69 
   5   2   4 o   1.180      1.203      0.00    1.04507   0.00 
   4   5   1 o  542.549    528.310    180.00   1.04428   0.70 
   5   4   1 o  816.207    795.335     0.00    1.04428   1.03 
   7   1   2 o  281.325    233.764    180.00   1.04111   0.36 
   1   7   2 o  1725.153   1431.276    0.00    1.04111   2.20 
   3   6   0 o  29.223     22.983     180.00   1.03980   0.02 
   6   3   0 o  148.240    117.578    180.00   1.03980   0.09 
   3   3   5 o  1139.349   953.964     0.00    1.03561   1.55 
   0   8   0 o  2698.619   2494.415    0.00    1.03165   1.71 
   2   2   6 o  2272.693   2049.695    0.00    1.02704   3.22 
   6   3   1 o  683.555    644.435     0.00    1.02796   0.88 
   3   6   1 o  2748.255   2592.205    0.00    1.02796   3.49 
   4   2   5 o  538.739    495.429    180.00   1.02755   0.75 
   2   4   5 o  225.009    207.736    180.00   1.02755   0.30 
   2   6   3 o  182.822    129.075     0.00    1.02255   0.22 
   6   2   3 o  34.654     24.248      0.00    1.02255   0.04 
   0   8   1 o   5.856      6.920     180.00   1.02007   0.01 
   3   1   6 o  2276.045   2688.915   180.00   1.01918   3.18 
   1   3   6 o  80.799     98.334     180.00   1.01918   0.14 
   1   6   4 o  870.476    872.611    180.00   1.01308   1.18 
   6   1   4 o  1681.207   1685.288   180.00   1.01308   2.25 
   5   4   2 o  76.799     86.716     180.00   1.00948   0.10 
   4   5   2 o  40.005     45.626     180.00   1.00948   0.06 
   7   2   0 o  638.527    656.139    180.00   1.00829   0.42 
   2   7   0 o  563.695    579.468    180.00   1.00829   0.37 
   1   5   5 o  2553.437   2327.278   180.00   1.00446   3.50 
   5   1   5 o  394.535    358.767    180.00   1.00446   0.55 
   7   2   1 o  48.759     56.736      0.00    0.99747   0.07 
   2   7   1 o  348.367    403.190     0.00    0.99747   0.48 
   0   4   6 o  1154.152   1250.251   180.00   0.99663   1.71 
   6   3   2 o  2251.208   2342.332    0.00    0.99471   2.98 
   3   6   2 o  2560.759   2663.601    0.00    0.99471   3.36 
   0   8   2 o  2939.356   3389.676   180.00   0.98756   3.91 
   7   1   3 o  495.817    559.298    180.00   0.98543   0.63 
   1   7   3 o   7.572      8.890      0.00    0.98543   0.01 
   4   4   4 o  2630.823   3018.406    0.00    0.97695   3.68 
   3   2   6 o   4.409      5.493      0.00    0.97552   0.01 
   2   3   6 o  646.677    839.287    180.00   0.97552   0.95 
   0   7   4 o  24.955     28.556      0.00    0.97018   0.03 
   3   5   4 o  56.347     64.499      0.00    0.97018   0.07 
   5   3   4 o  400.188    460.574     0.00    0.97018   0.55 
   0   6   5 o   0.860      0.933     180.00   0.96921   0.00 
   0   1   7 o   5.401      6.832     180.00   0.96887   0.01 
   7   2   2 o   5.201      8.018     180.00   0.96701   0.01 
   2   7   2 o  29.588     54.042      0.00    0.96701   0.04 
   1   8   0 o  170.853    307.348     0.00    0.96596   0.11 
   8   1   0 o  59.031     105.923    180.00   0.96596   0.04 
   4   3   5 o  116.552    101.154    180.00   0.96260   0.16 
   3   4   5 o  1082.593   936.349     0.00    0.96260   1.47 
   1   4   6 o  152.227    118.647     0.00    0.96217   0.23 
   4   1   6 o  133.756    105.967     0.00    0.96217   0.19 
   4   5   3 o  401.703    346.938     0.00    0.95848   0.54 
   5   4   3 o  363.520    314.876    180.00   0.95848   0.48 
   8   1   1 o  134.736    127.279    180.00   0.95644   0.16 
   1   8   1 o  201.568    189.841    180.00   0.95644   0.26 
   1   1   7 o   3.310      3.135      0.00    0.95579   0.01 
   5   5   0 o  1483.618   1515.824    0.00    0.95300   0.96 
   6   2   4 o  855.315    777.219    180.00   0.95067   1.20 
   2   6   4 o   4.425      3.530     180.00   0.95067   0.01 
   5   2   5 o  161.200    148.010    180.00   0.94977   0.24 
   2   5   5 o  494.687    455.805    180.00   0.94977   0.71 
   0   2   7 o   9.669      9.228      0.00    0.94945   0.01 
   4   6   0 o  29.481     37.904      0.00    0.94671   0.02 
   6   4   0 o  386.848    494.358    180.00   0.94671   0.27 
   3   6   3 o  925.112    1175.111   180.00   0.94581   1.31 
   6   3   3 o  -0.716      1.833     180.00   0.94581   0.01 
   5   5   1 o  565.569    722.283    180.00   0.94385   0.77 
   0   8   3 o  74.446     72.957      0.00    0.93966   0.10 
   4   6   1 o   0.345      0.425      0.00    0.93774   0.00 
   6   4   1 o  141.369    158.522     0.00    0.93774   0.20 
   0   5   6 o  1125.542   984.383    180.00   0.93704   1.69 
   1   2   7 o  1307.945   1456.437    0.00    0.93114   2.03 
   2   1   7 o  762.669    850.040     0.00    0.93114   1.20 
   8   1   2 o  228.223    351.353    180.00   0.92949   0.34 
   1   8   2 o   6.713     12.773     180.00   0.92949   0.02 
   3   7   0 o  370.052    688.691    180.00   0.92856   0.27 
   7   3   0 o  -0.908      0.342      0.00    0.92856   0.00 
   1   6   5 o  98.229     124.844    180.00   0.92557   0.15 
   6   1   5 o  118.865    149.817    180.00   0.92557   0.17 
   3   3   6 o  554.487    631.194     0.00    0.92519   0.87 
   7   2   3 o  180.938    214.266    180.00   0.92190   0.26 
   2   7   3 o  165.568    199.450    180.00   0.92190   0.26 
   1   7   4 o  181.982    198.669     0.00    0.92062   0.29 
   7   1   4 o  2644.724   2869.240    0.00    0.92062   3.90 
   3   7   1 o  190.914    214.442     0.00    0.92009   0.29 
   7   3   1 o  142.668    159.961     0.00    0.92009   0.21 
   0   3   7 o  69.281     78.344     180.00   0.91951   0.10 
   2   4   6 o  85.940     97.291     180.00   0.91943   0.12 
   4   2   6 o  203.013    230.682     0.00    0.91943   0.30 
   5   5   2 o  1028.039   1136.969    0.00    0.91792   1.49 
   0   9   0 o  391.630    440.367     0.00    0.91702   0.28 
   4   6   2 o  91.520     41.432     180.00   0.91229   0.13 
   6   4   2 o  32.417     16.353     180.00   0.91229   0.04 
   0   9   1 o  654.353    356.515     0.00    0.90886   0.90 
   2   2   7 o  14.492     10.814      0.00    0.90285   0.02 
   1   5   6 o  52.826     40.642      0.00    0.90278   0.08 
   5   1   6 o  473.962    367.286    180.00   0.90278   0.72 
   4   5   4 o  121.635    97.272     180.00   0.89853   0.19 
   5   4   4 o  213.323    171.118    180.00   0.89853   0.32 
   2   8   0 o  1501.324   978.087     0.00    0.90050   1.08 
   8   2   0 o  594.142    393.990     0.00    0.90050   0.41 
   4   4   5 o  1028.277   836.951    180.00   0.89777   1.53 
   3   1   7 o  474.245    373.846    180.00   0.89750   0.77 
   1   3   7 o  37.813     29.635     180.00   0.89750   0.06 
   3   7   2 o  21.923     13.679     180.00   0.89602   0.03 
   7   3   2 o  170.169    98.668     180.00   0.89602   0.25 
   2   8   1 o  154.431    85.771      0.00    0.89277   0.21 
   8   2   1 o  519.890    283.946     0.00    0.89277   0.74 
   5   3   5 o  30.187     16.485      0.00    0.89250   0.04 
   3   5   5 o  37.850     20.286     180.00   0.89250   0.06 
   0   7   5 o  24.016     13.874     180.00   0.89250   0.03 
   1   8   3 o  309.792    133.920     0.00    0.88922   0.45 
   8   1   3 o   4.150      1.651     180.00   0.88922   0.01 
   3   6   4 o  34.227     16.367     180.00   0.88807   0.05 
   6   3   4 o  30.016     14.389     180.00   0.88807   0.04 
   0   9   2 o  891.452    792.545     0.00    0.88564   1.38 
   0   8   4 o  1384.305   991.490     0.00    0.88297   2.17 
   0   4   7 o  79.440     44.528     180.00   0.88199   0.14 
   5   5   3 o  852.883    547.773     0.00    0.87907   1.32 
   2   6   5 o  214.535    133.480     0.00    0.87725   0.34 
   6   2   5 o   4.853      2.998     180.00   0.87725   0.01 
   0   6   6 o  1200.385   714.142     0.00    0.87693   2.02 
   6   4   3 o  145.955    73.299     180.00   0.87413   0.23 
   4   6   3 o   9.400      4.874     180.00   0.87413   0.01 
   3   4   6 o  92.454     72.352     180.00   0.87202   0.18 
   4   3   6 o  1349.238   1090.274   180.00   0.87202   2.32 
   8   2   2 o  1874.759   1760.618    0.00    0.87073   3.10 
   2   8   2 o  209.266    196.261     0.00    0.87073   0.35 
_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              0.871
_reflns_d_resolution_low               8.253
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
