data_APS-26_publ

_pd_block_id
  2010-01-22T09:56|APS-26|Matthias_Gottschalk|STOE_Stadi_P

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2010-01-22T09:56
_audit_author_name                     "Matthias Gottschalk"
_audit_update_record
; 2010-01-22T09:56  Initial CIF as created by GSAS2CIF
;

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

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

_publ_contact_letter
; ?
;

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

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

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?

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

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;

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

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

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

# 4. TEXT

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

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

_refine_special_details
; ?
;
_pd_proc_ls_special_details
; ?
;

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

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

_refine_ls_restrained_S_all       ?
_refine_ls_restrained_S_obs       ?

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

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

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

_pd_prep_cool_rate                ?
_pd_prep_pressure                 ?
_pd_prep_temperature              ?

_pd_char_colour                   ?       # use ICDD colour descriptions
_refine_ls_shift/su_max                0.06
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           40
_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                         9.63254(6)
_cell_length_b                         9.63254
_cell_length_c                         6.76917(6)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           543.936(8)
_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       0.00301(31)  1.0        Uiso   0.0212(4)     4
Ca
Ca2     0.00426(18)  0.25909(14)  0.25         1.0        Uiso   0.02159(30)   6
P 
P1      0.37392(21)  0.40602(22)  0.25         1.0        Uiso   0.0213(5)     6
O 
O1      0.4916(4)    0.3430(4)    0.25         1.0        Uiso   0.0196(12)    6
O 
O2      0.4662(4)    0.5933(4)    0.25         1.0        Uiso   0.0164(12)    6
O 
O3      0.26649(28)  0.35250(28)  0.06526(34)  1.0        Uiso   0.0143(8)    12
F 
F1      0.0          0.0          0.25         0.067(7)   Uiso   0.08(4)       2
Cl
Cl1     0.0          0.0          0.4425(6)    0.4663(35) Uiso   0.0317(14)    4
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ca5 Cl0.93 F0.07 O12 P3"
_chemical_formula_weight               519.65
_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               3.425(4)  .     -2_664  N
  Ca1       Ca1               3.344(4)  .     -2_665  N
  Ca1       Ca2             4.0254(16)  .      1_655  N
  Ca1       Ca2             3.9932(14)  .      2_654  N
  Ca1       Ca2             4.0262(16)  .      3_665  N
  Ca1       Ca2             3.9938(14)  .      4_664  N
  Ca1       Ca2             4.0259(16)  .      5_555  N
  Ca1       Ca2             3.9941(14)  .      6_554  N
  Ca1       P1              3.6352(18)  .      1_555  N
  Ca1       P1              3.2201(18)  .      2_654  N
  Ca1       P1              3.6344(18)  .      3_655  N
  Ca1       P1              3.2209(18)  .      4_664  N
  Ca1       P1              3.6347(18)  .      5_665  N
  Ca1       P1              3.2204(18)  .      6_554  N
  Ca1       O1              2.4093(28)  .      1_555  N
  Ca1       O1              2.4086(28)  .      3_655  N
  Ca1       O1              2.4089(28)  .      5_665  N
  Ca1       O2              2.4439(29)  .      2_654  N
  Ca1       O2              2.4444(29)  .      4_664  N
  Ca1       O2              2.4438(29)  .      6_554  N
  Ca1       O3              2.8000(24)  .     -1_665  N
  Ca1       O3              2.7997(24)  .     -3_555  N
  Ca1       O3              2.7991(24)  .     -5_655  N
  Ca2       Ca1             4.0254(16)  .      1_455  N
  Ca2       Ca1             3.9941(14)  .      2_555  N
  Ca2       Ca1             3.9938(14)  .     -1_665  N
  Ca2       Ca1             4.0262(16)  .     -2_565  N
  Ca2       Ca2              4.1932(7)  .      2_554  N
  Ca2       Ca2              4.1932(7)  .      2_555  N
  Ca2       Ca2             4.2875(21)  .      3_555  N
  Ca2       Ca2             4.2875(21)  .      5_555  N
  Ca2       Ca2              4.1932(7)  .      6_554  N
  Ca2       Ca2              4.1932(7)  .      6_555  N
  Ca2       P1              3.1052(23)  .      1_555  N
  Ca2       P1               3.6317(7)  .      2_554  N
  Ca2       P1               3.6317(7)  .      2_555  N
  Ca2       P1              3.5215(22)  .      3_555  N
  Ca2       P1              3.4089(24)  .      5_565  N
  Ca2       O1                2.960(4)  .      3_555  N
  Ca2       O2              2.2963(35)  .      5_565  N
  Ca2       O3              2.5458(26)  .      1_555  N
  Ca2       O3              2.3189(23)  .      2_555  N
  Ca2       O3              2.5458(26)  .     -4_555  N
  Ca2       O3              2.3189(23)  .     -5_555  N
  Ca2       F1              2.4754(12)  .      1_555  N
  Ca2       Cl1             2.7974(21)  .      1_555  N
  Ca2       Cl1             3.2343(28)  .      2_554  N
  Ca2       Cl1             3.2343(28)  .     -1_556  N
  Ca2       Cl1             2.7974(21)  .     -2_555  N
  P1        Ca1             3.6352(18)  .      1_555  N
  P1        Ca1             3.2204(18)  .      2_555  N
  P1        Ca1             3.2209(18)  .     -1_665  N
  P1        Ca1             3.6344(18)  .     -2_665  N
  P1        Ca2             3.1052(23)  .      1_555  N
  P1        Ca2             3.4089(24)  .      3_665  N
  P1        Ca2             3.5215(22)  .      5_555  N
  P1        Ca2              3.6317(7)  .      6_554  N
  P1        Ca2              3.6317(7)  .      6_555  N
  P1        O1                1.531(4)  .      1_555  N
  P1        O2                1.563(4)  .      1_555  N
  P1        O3              1.5385(24)  .      1_555  N
  P1        O3              1.5385(24)  .     -4_555  N
  O1        Ca1             2.4093(28)  .      1_555  N
  O1        Ca1             2.4086(28)  .     -2_665  N
  O1        Ca2               2.960(4)  .      5_555  N
  O1        P1                1.531(4)  .      1_555  N
  O2        Ca1             2.4438(29)  .      2_555  N
  O2        Ca1             2.4444(29)  .     -1_665  N
  O2        Ca2             2.2963(35)  .      3_665  N
  O2        P1                1.563(4)  .      1_555  N
  O3        Ca1             2.8000(24)  .     -1_665  N
  O3        Ca2             2.5458(26)  .      1_555  N
  O3        Ca2             2.3189(23)  .      6_554  N
  O3        P1              1.5385(24)  .      1_555  N
  F1        Ca2             2.4754(12)  .      1_555  N
  F1        Ca2             2.4754(12)  .      3_555  N
  F1        Ca2             2.4754(12)  .      5_555  N
  F1        Cl1               1.303(4)  .      1_555  N
  F1        Cl1               2.082(4)  .      2_554  N
  F1        Cl1               2.082(4)  .     -1_556  N
  F1        Cl1               1.303(4)  .     -2_555  N
  Cl1       Ca2             2.7974(21)  .      1_555  N
  Cl1       Ca2             3.2343(28)  .      2_555  N
  Cl1       Ca2             2.7974(21)  .      3_555  N
  Cl1       Ca2             3.2343(28)  .      4_555  N
  Cl1       Ca2             2.7974(21)  .      5_555  N
  Cl1       Ca2             3.2343(28)  .      6_555  N
  Cl1       F1                1.303(4)  .      1_555  N
  Cl1       F1                2.082(4)  .      2_555  N
  Cl1       Cl1           3.384580(30)  .      2_554  N
  Cl1       Cl1           3.384580(30)  .      2_555  N
  Cl1       Cl1               0.778(8)  .     -1_556  N
  Cl1       Cl1               2.606(8)  .     -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                57.88(4)     -2_664  .      2_654  N
  Ca1       Ca1       P1                57.87(4)     -2_664  .      4_664  N
  Ca1       Ca1       P1                57.87(4)     -2_664  .      6_554  N
  Ca1       Ca1       O1               133.93(8)     -2_665  .      1_555  N
  Ca1       Ca1       O1               133.97(8)     -2_665  .      3_655  N
  Ca1       Ca1       O1               133.96(8)     -2_665  .      5_665  N
  Ca1       Ca1       O2                45.52(9)     -2_665  .      2_654  N
  Ca1       Ca1       O2                45.51(9)     -2_665  .      4_664  N
  Ca1       Ca1       O2                45.51(9)     -2_665  .      6_554  N
  Ca1       Ca1       O3                80.49(6)     -2_665  .     -1_665  N
  Ca1       Ca1       O3                80.49(6)     -2_665  .     -3_555  N
  Ca1       Ca1       O3                80.51(6)     -2_665  .     -5_655  N
  Ca1       Ca1       P1               122.15(4)     -2_665  .      2_654  N
  Ca1       Ca1       P1               122.11(4)     -2_665  .      4_664  N
  Ca1       Ca1       P1               122.12(4)     -2_665  .      6_554  N
  Ca1       Ca1       O1                46.04(8)     -2_666  .      1_555  N
  Ca1       Ca1       O1                46.05(8)     -2_666  .      3_655  N
  Ca1       Ca1       O1                46.06(8)     -2_666  .      5_665  N
  Ca1       Ca1       O2               134.50(9)     -2_666  .      2_654  N
  Ca1       Ca1       O2               134.46(9)     -2_666  .      4_664  N
  Ca1       Ca1       O2               134.50(9)     -2_666  .      6_554  N
  Ca1       Ca1       O3                99.50(6)     -2_666  .     -1_665  N
  Ca1       Ca1       O3                99.49(6)     -2_666  .     -3_555  N
  Ca1       Ca1       O3                99.52(6)     -2_666  .     -5_655  N
  P1        Ca1       P1                94.34(5)      2_654  .      4_664  N
  P1        Ca1       P1                94.35(5)      2_654  .      6_554  N
  P1        Ca1       O1               165.91(9)      2_654  .      1_555  N
  P1        Ca1       O1                99.14(8)      2_654  .      3_655  N
  P1        Ca1       O1                88.80(8)      2_654  .      5_665  N
  P1        Ca1       O2                27.97(8)      2_654  .      2_654  N
  P1        Ca1       O2               99.35(11)      2_654  .      4_664  N
  P1        Ca1       O2                66.61(9)      2_654  .      6_554  N
  P1        Ca1       O3                94.28(7)      2_654  .     -1_665  N
  P1        Ca1       O3               122.73(7)      2_654  .     -3_555  N
  P1        Ca1       O3                28.53(5)      2_654  .     -5_655  N
  P1        Ca1       P1                94.34(5)      4_664  .      6_554  N
  P1        Ca1       O1                88.77(8)      4_664  .      1_555  N
  P1        Ca1       O1               165.89(9)      4_664  .      3_655  N
  P1        Ca1       O1                99.11(8)      4_664  .      5_665  N
  P1        Ca1       O2                66.59(9)      4_664  .      2_654  N
  P1        Ca1       O2                27.96(8)      4_664  .      4_664  N
  P1        Ca1       O2               99.34(11)      4_664  .      6_554  N
  P1        Ca1       O3                28.53(5)      4_664  .     -1_665  N
  P1        Ca1       O3                94.27(7)      4_664  .     -3_555  N
  P1        Ca1       O3               122.72(7)      4_664  .     -5_655  N
  P1        Ca1       O1                99.12(8)      6_554  .      1_555  N
  P1        Ca1       O1                88.80(8)      6_554  .      3_655  N
  P1        Ca1       O1               165.92(9)      6_554  .      5_665  N
  P1        Ca1       O2               99.35(11)      6_554  .      2_654  N
  P1        Ca1       O2                66.60(9)      6_554  .      4_664  N
  P1        Ca1       O2                27.97(8)      6_554  .      6_554  N
  P1        Ca1       O3               122.70(7)      6_554  .     -1_665  N
  P1        Ca1       O3                28.53(5)      6_554  .     -3_555  N
  P1        Ca1       O3                94.30(7)      6_554  .     -5_655  N
  O1        Ca1       O1               77.14(12)      1_555  .      3_655  N
  O1        Ca1       O1               77.14(12)      1_555  .      5_665  N
  O1        Ca1       O2              150.13(12)      1_555  .      2_654  N
  O1        Ca1       O2                89.84(8)      1_555  .      4_664  N
  O1        Ca1       O2              126.45(11)      1_555  .      6_554  N
  O1        Ca1       O3               81.93(10)      1_555  .     -1_665  N
  O1        Ca1       O3                70.59(9)      1_555  .     -3_555  N
  O1        Ca1       O3              144.69(11)      1_555  .     -5_655  N
  O1        Ca1       O1               77.15(12)      3_655  .      5_665  N
  O1        Ca1       O2              126.48(11)      3_655  .      2_654  N
  O1        Ca1       O2              150.14(12)      3_655  .      4_664  N
  O1        Ca1       O2                89.87(8)      3_655  .      6_554  N
  O1        Ca1       O3              144.67(11)      3_655  .     -1_665  N
  O1        Ca1       O3               81.95(10)      3_655  .     -3_555  N
  O1        Ca1       O3                70.61(9)      3_655  .     -5_655  N
  O1        Ca1       O2                89.86(8)      5_665  .      2_654  N
  O1        Ca1       O2              126.44(11)      5_665  .      4_664  N
  O1        Ca1       O2              150.17(12)      5_665  .      6_554  N
  O1        Ca1       O3                70.59(9)      5_665  .     -1_665  N
  O1        Ca1       O3              144.67(11)      5_665  .     -3_555  N
  O1        Ca1       O3               81.96(10)      5_665  .     -5_655  N
  O2        Ca1       O2               76.31(13)      2_654  .      4_664  N
  O2        Ca1       O2               76.32(13)      2_654  .      6_554  N
  O2        Ca1       O3                68.34(9)      2_654  .     -1_665  N
  O2        Ca1       O3              125.41(12)      2_654  .     -3_555  N
  O2        Ca1       O3                56.13(9)      2_654  .     -5_655  N
  O2        Ca1       O2               76.31(13)      4_664  .      6_554  N
  O2        Ca1       O3                56.11(9)      4_664  .     -1_665  N
  O2        Ca1       O3                68.34(9)      4_664  .     -3_555  N
  O2        Ca1       O3              125.42(12)      4_664  .     -5_655  N
  O2        Ca1       O3              125.41(12)      6_554  .     -1_665  N
  O2        Ca1       O3                56.12(9)      6_554  .     -3_555  N
  O2        Ca1       O3                68.36(9)      6_554  .     -5_655  N
  O3        Ca1       O3             117.313(34)     -1_665  .     -3_555  N
  O3        Ca1       O3             117.334(34)     -1_665  .     -5_655  N
  O3        Ca1       O3             117.344(34)     -3_555  .     -5_655  N
  P1        Ca2       O2               70.23(12)      1_555  .      5_565  N
  P1        Ca2       O3                29.53(6)      1_555  .      1_555  N
  P1        Ca2       O3               110.37(7)      1_555  .      2_555  N
  P1        Ca2       O3                29.53(6)      1_555  .     -4_556  N
  P1        Ca2       O3               110.37(7)      1_555  .     -5_555  N
  P1        Ca2       F1                84.07(5)      1_555  .      1_555  N
  P1        Ca2       Cl1               84.76(4)      1_555  .      1_555  N
  P1        Ca2       Cl1               85.47(4)      1_555  .      2_554  N
  P1        Ca2       Cl1               85.47(4)      1_555  .     -1_556  N
  P1        Ca2       Cl1               84.76(4)      1_555  .     -2_556  N
  O2        Ca2       O3               75.17(11)      5_565  .      1_555  N
  O2        Ca2       O3                87.12(8)      5_565  .      2_555  N
  O2        Ca2       O3               75.17(11)      5_565  .     -4_556  N
  O2        Ca2       O3                87.12(8)      5_565  .     -5_555  N
  O2        Ca2       F1              154.31(12)      5_565  .      1_555  N
  O2        Ca2       Cl1              142.88(9)      5_565  .      1_555  N
  O2        Ca2       Cl1              133.61(7)      5_565  .      2_554  N
  O2        Ca2       Cl1              133.61(7)      5_565  .     -1_556  N
  O2        Ca2       Cl1              142.88(9)      5_565  .     -2_556  N
  O3        Ca2       O3              139.66(11)      1_555  .      2_555  N
  O3        Ca2       O3               58.84(11)      1_555  .     -4_556  N
  O3        Ca2       O3                81.84(5)      1_555  .     -5_555  N
  O3        Ca2       F1                82.51(6)      1_555  .      1_555  N
  O3        Ca2       Cl1               96.52(7)      1_555  .      1_555  N
  O3        Ca2       Cl1               65.43(6)      1_555  .      2_554  N
  O3        Ca2       Cl1              102.50(7)      1_555  .     -1_556  N
  O3        Ca2       Cl1               69.87(6)      1_555  .     -2_556  N
  O3        Ca2       O3                81.84(5)      2_555  .     -4_556  N
  O3        Ca2       O3              133.93(13)      2_555  .     -5_555  N
  O3        Ca2       F1               102.33(7)      2_555  .      1_555  N
  O3        Ca2       Cl1              76.13(10)      2_555  .      1_555  N
  O3        Ca2       Cl1              139.09(9)      2_555  .      2_554  N
  O3        Ca2       Cl1               64.61(7)      2_555  .     -1_556  N
  O3        Ca2       Cl1             128.14(10)      2_555  .     -2_556  N
  O3        Ca2       O3              139.66(11)     -4_556  .     -5_555  N
  O3        Ca2       F1                82.51(6)     -4_556  .      1_555  N
  O3        Ca2       Cl1               69.87(6)     -4_556  .      1_555  N
  O3        Ca2       Cl1              102.50(7)     -4_556  .      2_554  N
  O3        Ca2       Cl1               65.43(6)     -4_556  .     -1_556  N
  O3        Ca2       Cl1               96.52(7)     -4_556  .     -2_556  N
  O3        Ca2       F1               102.33(7)     -5_555  .      1_555  N
  O3        Ca2       Cl1             128.14(10)     -5_555  .      1_555  N
  O3        Ca2       Cl1               64.61(7)     -5_555  .      2_554  N
  O3        Ca2       Cl1              139.09(9)     -5_555  .     -1_556  N
  O3        Ca2       Cl1              76.13(10)     -5_555  .     -2_556  N
  F1        Ca2       Cl1               27.76(7)      1_555  .      1_555  N
  F1        Ca2       Cl1               40.06(5)      1_555  .      2_554  N
  F1        Ca2       Cl1               40.06(5)      1_555  .     -1_556  N
  F1        Ca2       Cl1               27.76(7)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1             67.822(32)      1_555  .      2_554  N
  Cl1       Ca2       Cl1              12.30(13)      1_555  .     -1_556  N
  Cl1       Ca2       Cl1              55.53(15)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1              80.12(11)      2_554  .     -1_556  N
  Cl1       Ca2       Cl1              12.30(13)      2_554  .     -2_556  N
  Cl1       Ca2       Cl1             67.822(32)     -1_556  .     -2_556  N
  Ca1       P1        Ca1               64.25(8)      2_555  .     -1_665  N
  Ca1       P1        Ca2               78.29(4)      2_555  .      1_555  N
  Ca1       P1        O1              135.39(11)      2_555  .      1_555  N
  Ca1       P1        O2               47.18(11)      2_555  .      1_555  N
  Ca1       P1        O3              111.72(14)      2_555  .      1_555  N
  Ca1       P1        O3               60.37(10)      2_555  .     -4_556  N
  Ca1       P1        Ca2               78.27(4)     -1_665  .      1_555  N
  Ca1       P1        O1              135.40(11)     -1_665  .      1_555  N
  Ca1       P1        O2               47.19(11)     -1_665  .      1_555  N
  Ca1       P1        O3               60.36(10)     -1_665  .      1_555  N
  Ca1       P1        O3              111.71(14)     -1_665  .     -4_556  N
  Ca2       P1        O1              136.67(16)      1_555  .      1_555  N
  Ca2       P1        O2              112.75(18)      1_555  .      1_555  N
  Ca2       P1        O3               54.65(11)      1_555  .      1_555  N
  Ca2       P1        O3               54.65(11)      1_555  .     -4_556  N
  O1        P1        O2              110.59(24)      1_555  .      1_555  N
  O1        P1        O3              112.01(14)      1_555  .      1_555  N
  O1        P1        O3              112.01(14)      1_555  .     -4_556  N
  O2        P1        O3              106.60(14)      1_555  .      1_555  N
  O2        P1        O3              106.60(14)      1_555  .     -4_556  N
  O3        P1        O3              108.75(21)      1_555  .     -4_556  N
  Ca1       O1        Ca1              87.90(15)      1_555  .     -2_665  N
  Ca1       O1        P1              133.40(10)      1_555  .      1_555  N
  Ca1       O1        P1              133.38(10)     -2_665  .      1_555  N
  Ca1       O2        Ca1              88.97(17)      2_555  .     -1_665  N
  Ca1       O2        Ca2             114.76(11)      2_555  .      3_665  N
  Ca1       O2        P1              104.85(14)      2_555  .      1_555  N
  Ca1       O2        Ca2             114.78(11)     -1_665  .      3_665  N
  Ca1       O2        P1              104.85(14)     -1_665  .      1_555  N
  Ca2       O2        P1              122.98(25)      3_665  .      1_555  N
  Ca1       O3        Ca2               96.56(8)     -1_665  .      1_555  N
  Ca1       O3        Ca2             103.33(10)     -1_665  .      6_554  N
  Ca1       O3        P1               91.11(13)     -1_665  .      1_555  N
  Ca2       O3        Ca2             119.00(11)      1_555  .      6_554  N
  Ca2       O3        P1               95.82(13)      1_555  .      1_555  N
  Ca2       O3        P1              139.73(16)      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                  180.0      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             87.774(27)      1_555  .      2_555  N
  Ca2       Cl1       Ca2              100.05(9)      1_555  .      3_555  N
  Ca2       Cl1       Ca2             167.70(13)      1_555  .      4_555  N
  Ca2       Cl1       Ca2              100.05(9)      1_555  .      5_555  N
  Ca2       Cl1       Ca2             87.774(27)      1_555  .      6_555  N
  Ca2       Cl1       F1                62.24(7)      1_555  .      1_555  N
  Ca2       Cl1       F1               117.76(7)      1_555  .      2_555  N
  Ca2       Cl1       Cl1              117.76(7)      1_555  .     -1_556  N
  Ca2       Cl1       Cl1               62.24(7)      1_555  .     -2_556  N
  Ca2       Cl1       Ca2             87.774(27)      2_555  .      3_555  N
  Ca2       Cl1       Ca2               83.03(8)      2_555  .      4_555  N
  Ca2       Cl1       Ca2             167.70(13)      2_555  .      5_555  N
  Ca2       Cl1       Ca2               83.03(8)      2_555  .      6_555  N
  Ca2       Cl1       F1               130.06(5)      2_555  .      1_555  N
  Ca2       Cl1       F1                49.94(5)      2_555  .      2_555  N
  Ca2       Cl1       Cl1               49.94(5)      2_555  .     -1_556  N
  Ca2       Cl1       Cl1              130.06(5)      2_555  .     -2_556  N
  Ca2       Cl1       Ca2             87.774(27)      3_555  .      4_555  N
  Ca2       Cl1       Ca2              100.05(9)      3_555  .      5_555  N
  Ca2       Cl1       Ca2             167.70(13)      3_555  .      6_555  N
  Ca2       Cl1       F1                62.24(7)      3_555  .      1_555  N
  Ca2       Cl1       F1               117.76(7)      3_555  .      2_555  N
  Ca2       Cl1       Cl1              117.76(7)      3_555  .     -1_556  N
  Ca2       Cl1       Cl1               62.24(7)      3_555  .     -2_556  N
  Ca2       Cl1       Ca2             87.774(27)      4_555  .      5_555  N
  Ca2       Cl1       Ca2               83.03(8)      4_555  .      6_555  N
  Ca2       Cl1       F1               130.06(5)      4_555  .      1_555  N
  Ca2       Cl1       F1                49.94(5)      4_555  .      2_555  N
  Ca2       Cl1       Cl1               49.94(5)      4_555  .     -1_556  N
  Ca2       Cl1       Cl1              130.06(5)      4_555  .     -2_556  N
  Ca2       Cl1       Ca2             87.774(27)      5_555  .      6_555  N
  Ca2       Cl1       F1                62.24(7)      5_555  .      1_555  N
  Ca2       Cl1       F1               117.76(7)      5_555  .      2_555  N
  Ca2       Cl1       Cl1              117.76(7)      5_555  .     -1_556  N
  Ca2       Cl1       Cl1               62.24(7)      5_555  .     -2_556  N
  Ca2       Cl1       F1               130.06(5)      6_555  .      1_555  N
  Ca2       Cl1       F1                49.94(5)      6_555  .      2_555  N
  Ca2       Cl1       Cl1               49.94(5)      6_555  .     -1_556  N
  Ca2       Cl1       Cl1              130.06(5)      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               179.9802     -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          0.135    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         1.865    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              0.0470
_pd_proc_ls_prof_wR_factor             0.0642
_pd_proc_ls_prof_wR_expected           0.0641
_refine_ls_R_Fsqd_factor               0.07693

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  4 terms.
 Shifted Chebyshev function of 1st kind
      1:    182.695     2:   -183.509     3:    86.7284     4:   -29.8927    
;

_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)   =   11.928 #2(GV)   =  -34.305 #3(GW)   =   26.870
 #4(LX)   =    1.625 #5(LY)   =   13.084 #6(trns) =    0.000
 #7(asym) =   0.0000 #8(shft) =   0.0000 #9(GP)   =    0.000
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff 0.00100
_pd_proc_info_datetime                 2010-01-22T09:56:52
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              5.0
_pd_meas_2theta_range_max              124.99
_pd_meas_2theta_range_inc              0.01
_pd_proc_2theta_range_min              4.98805
_pd_proc_2theta_range_max              124.97805
_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
  1027.0    0.0         540.69690   .
  1050.0    0.0         540.54596   .
  1049.0    0.0         540.39526   .
  1026.0    0.0         540.24445   .
  1038.0    0.0         540.09369   .
  1067.0    0.0         539.94299   .
  1049.0    0.0         539.79230   .
  1034.0    0.0         539.64160   .
  1061.0    0.0         539.49103   .
  1029.0    0.0         539.34045   .
  1047.0    0.0         539.18988   .
  1034.0    0.0         539.03937   .
  1086.0    0.0         538.88892   .
  1090.0    0.0         538.73846   .
  1014.0    0.0         538.58801   .
  1090.0    0.0         538.43762   .
  1062.0    0.0         538.28729   .
  1047.0    0.0         538.13696   .
  1065.0    0.0         537.98669   .
  1029.0    0.0         537.83643   .
  1080.0    0.0         537.68622   .
  1057.0    0.0         537.53607   .
  1119.0    0.0         537.38593   .
  1067.0    0.0         537.23578   .
  1061.0    0.0         537.08575   .
  1090.0    0.0         536.93567   .
  1054.0    0.0         536.78558   .
  1069.0    0.0         536.63568   .
  1059.0    0.0         536.48572   .
  1043.0    0.0         536.33575   .
  1004.0    0.0         536.18585   .
  1035.0    0.0         536.03601   .
  1075.0    0.0         535.88617   .
  1055.0    0.0         535.73639   .
  1087.0    0.0         535.58667   .
  1027.0    0.0         535.43695   .
  1032.0    0.0         535.28723   .
  1068.0    0.0         535.13757   .
  989.0     0.0         534.98798   .
  1021.0    0.0         534.83838   .
  1123.0    0.0         534.68884   .
  1108.0    0.0         534.53931   .
  1075.0    0.0         534.38977   .
  1100.0    0.0         534.24036   .
  1054.0    0.0         534.09094   .
  1055.0    0.0         533.94153   .
  1072.0    0.0         533.79218   .
  1055.0    0.0         533.64288   .
  1059.0    0.0         533.49353   .
  1052.0    0.0         533.34430   .
  1077.0    0.0         533.19507   .
  1069.0    0.0         533.04590   .
  1082.0    0.0         532.89667   .
  1017.0    0.0         532.74762   .
  1043.0    0.0         532.59851   .
  1044.0    0.0         532.44940   .
  1079.0    0.0         532.30042   .
  1081.0    0.0         532.15143   .
  1037.0    0.0         532.00244   .
  1016.0    0.0         531.85352   .
  1005.0    0.0         531.70459   .
  991.0     0.0         531.55573   .
  1067.0    0.0         531.40692   .
  1056.0    0.0         531.25812   .
  1029.0    0.0         531.10931   .
  1049.0    0.0         530.96057   .
  1051.0    0.0         530.81189   .
  1116.0    0.0         530.66327   .
  996.0     0.0         530.51459   .
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  72.0      0.01389     61.92322    64.68597
  72.0      0.01389     61.90874    64.65853
  73.0      0.01370     61.89428    64.63313
  72.0      0.01389     61.87978    64.60978
  63.0      0.01587     61.86528    64.58840
  72.0      0.01389     61.85076    64.56897
  80.0      0.01250     61.83625    64.55141
  70.0      0.01429     61.82171    64.53571
  53.0      0.01887     61.80717    64.52773
  77.0      0.01299     61.79262    64.51569
  74.0      0.01351     61.77805    64.50542
  76.0      0.01316     61.76348    64.49695
  70.0      0.01429     61.74889    64.49020
  51.0      0.01961     61.73431    64.48524
  86.0      0.01163     61.71972    64.48206
  79.0      0.01266     61.70510    64.48064
  65.0      0.01538     61.69049    64.48103
  72.0      0.01389     61.67586    64.48324
  70.0      0.01429     61.66122    64.48727
  63.0      0.01587     61.64656    64.49318
  74.0      0.01351     61.63192    64.50098
  70.0      0.01429     61.61724    64.50514
  70.0      0.01429     61.60256    64.51691
  68.0      0.01471     61.58788    64.53074
  58.0      0.01724     61.57318    64.54671
  61.0      0.01639     61.55848    64.56487
  56.0      0.01786     61.54375    64.60497
  69.0      0.01449     61.52903    64.62785
  66.0      0.01515     61.51429    64.65322
  65.0      0.01538     61.49954    64.68113
  79.0      0.01266     61.48478    64.71175
  74.0      0.01351     61.47002    64.74519
  75.0      0.01333     61.45525    64.78163
  62.0      0.01613     61.44046    64.82113
  76.0      0.01316     61.42568    64.86398
  68.0      0.01471     61.41087    64.91030
  71.0      0.01408     61.39605    64.96029
  66.0      0.01515     61.38122    65.01417
  75.0      0.01333     61.36639    65.06508
  78.0      0.01282     61.35154    65.12753
  62.0      0.01613     61.33669    65.19455
  69.0      0.01449     61.32183    65.26656
  79.0      0.01266     61.30695    65.34377
  64.0      0.01562     61.29206    65.42646
  73.0      0.01370     61.27717    65.51499
  81.0      0.01235     61.26228    65.60959
  78.0      0.01282     61.24736    65.71062
  73.0      0.01370     61.23244    65.81821
  74.0      0.01351     61.21751    65.93266
  69.0      0.01449     61.20256    66.05396
  74.0      0.01351     61.18761    66.18221
  79.0      0.01266     61.17264    66.31718
  72.0      0.01389     61.15768    66.45869
  64.0      0.01562     61.14269    66.60619
  72.0      0.01389     61.12769    66.75909
  72.0      0.01389     61.11269    66.91664
  77.0      0.01299     61.09768    67.07806
  69.0      0.01449     61.08266    67.24262
  69.0      0.01449     61.06762    67.40984
  87.0      0.01149     61.05259    67.57957
  77.0      0.01299     61.03753    67.75222
  70.0      0.01429     61.02247    67.92866
  78.0      0.01282     61.00740    68.11043
  77.0      0.01299     60.99232    68.29951
  81.0      0.01235     60.97723    68.49822
  59.0      0.01695     60.96213    68.70924
  60.0      0.01667     60.94703    68.93534
  80.0      0.01250     60.93190    69.17920
  66.0      0.01515     60.91676    69.44369
  66.0      0.01515     60.90162    69.73158
  62.0      0.01613     60.88647    70.02995
  80.0      0.01250     60.87131    70.37296
  87.0      0.01149     60.85614    70.74778
  70.0      0.01429     60.84096    71.15738
  82.0      0.01220     60.82577    71.60496
  74.0      0.01351     60.81057    72.09390
  72.0      0.01389     60.79535    72.62785
  84.0      0.01190     60.78014    73.21066
  79.0      0.01266     60.76491    73.84650
  75.0      0.01333     60.74966    74.53979
  86.0      0.01163     60.73441    75.29520
  68.0      0.01471     60.71916    76.11746
  66.0      0.01515     60.70389    77.01146
  79.0      0.01266     60.68860    77.98203
  67.0      0.01493     60.67332    79.03376
  81.0      0.01235     60.65801    80.17086
  86.0      0.01163     60.64270    81.39697
  78.0      0.01282     60.62738    82.71487
  83.0      0.01205     60.61205    84.12637
  84.0      0.01190     60.59671    85.63221
  111.0     0.00901     60.58136    87.23203
  87.0      0.01149     60.56601    88.92429
  87.0      0.01149     60.55064    90.70638
  99.0      0.01010     60.53525    92.57461
  102.0     0.00980     60.51986    94.52362
  82.0      0.01220     60.50446    96.54565
  86.0      0.01163     60.48905    98.62907
  92.0      0.01087     60.47363    100.75625
  108.0     0.00926     60.45821    102.90130
  105.0     0.00952     60.44276    105.02780
  118.0     0.00847     60.42730    107.08747
  112.0     0.00893     60.41184    109.01987
  92.0      0.01087     60.39637    110.75458
  108.0     0.00926     60.38089    112.21552
  125.0     0.00800     60.36539    113.32787
  118.0     0.00847     60.34990    114.02621
  106.0     0.00943     60.33440    114.26334
  110.0     0.00909     60.31887    114.01696
  122.0     0.00820     60.30334    113.29333
  115.0     0.00870     60.28780    112.12663
  106.0     0.00943     60.27225    110.57413
  102.0     0.00980     60.25668    108.71238
  97.0      0.01031     60.24110    106.61492
  87.0      0.01149     60.22553    104.36486
  88.0      0.01136     60.20993    102.03521
  89.0      0.01124     60.19433    99.68855
  99.0      0.01010     60.17872    97.37534
  104.0     0.00962     60.16310    95.13385
  102.0     0.00980     60.14747    92.99144
  88.0      0.01136     60.13182    90.96588
  77.0      0.01299     60.11617    89.06742
  84.0      0.01190     60.10051    87.30065
  81.0      0.01235     60.08483    85.66569
  68.0      0.01471     60.06916    84.15968
  74.0      0.01351     60.05346    82.77785
  102.0     0.00980     60.03775    81.51405
  85.0      0.01176     60.02204    80.36150
  77.0      0.01299     60.00632    79.31319
  75.0      0.01333     59.99059    78.36205
  81.0      0.01235     59.97483    77.50122
  83.0      0.01205     59.95908    76.73985
  81.0      0.01235     59.94333    76.04053
  80.0      0.01250     59.92754    75.41314
  74.0      0.01351     59.91176    74.85232
  71.0      0.01408     59.89598    74.35310
  79.0      0.01266     59.88017    73.91089
  68.0      0.01471     59.86435    73.52132
  75.0      0.01333     59.84853    73.18035
  77.0      0.01299     59.83269    72.88409
  92.0      0.01087     59.81684    72.62878
  74.0      0.01351     59.80098    72.41071
  83.0      0.01205     59.78513    72.22643
  78.0      0.01282     59.76925    72.07256
  75.0      0.01333     59.75336    71.94604
  73.0      0.01370     59.73745    71.84423
  79.0      0.01266     59.72156    71.76513
  72.0      0.01389     59.70564    71.70741
  90.0      0.01111     59.68970    71.67080
  58.0      0.01724     59.67378    71.65238
  75.0      0.01333     59.65783    71.66027
  73.0      0.01370     59.64187    71.69325
  74.0      0.01351     59.62590    71.75385
  68.0      0.01471     59.60992    71.84508
  70.0      0.01429     59.59394    71.97001
  74.0      0.01351     59.57793    72.13184
  80.0      0.01250     59.56192    72.33369
  72.0      0.01389     59.54590    72.57856
  72.0      0.01389     59.52987    72.86923
  79.0      0.01266     59.51382    73.20846
  85.0      0.01176     59.49778    73.59856
  94.0      0.01064     59.48172    74.04156
  83.0      0.01205     59.46565    74.53890
  86.0      0.01163     59.44956    75.09127
  74.0      0.01351     59.43348    75.69827
  84.0      0.01190     59.41738    76.35790
  88.0      0.01136     59.40126    77.06622
  84.0      0.01190     59.38515    77.81665
  89.0      0.01124     59.36901    78.60091
  89.0      0.01124     59.35286    79.40228
  88.0      0.01136     59.33670    80.20455
  92.0      0.01087     59.32055    80.98588
  103.0     0.00971     59.30437    81.72072
  87.0      0.01149     59.28819    82.38129
  73.0      0.01370     59.27200    82.93940
  101.0     0.00990     59.25579    83.36930
  112.0     0.00893     59.23957    83.65042
  72.0      0.01389     59.22335    83.77011
  71.0      0.01408     59.20712    83.72546
  100.0     0.01000     59.19087    83.52369
  91.0      0.01099     59.17461    83.18138
  106.0     0.00943     59.15834    82.72218
  85.0      0.01176     59.14207    82.17342
  74.0      0.01351     59.12578    81.56601
  80.0      0.01250     59.10948    80.92770
  81.0      0.01235     59.09317    80.28433
  71.0      0.01408     59.07685    79.65783
  86.0      0.01163     59.06052    79.06615
  83.0      0.01205     59.04418    78.52326
  86.0      0.01163     59.02784    78.03963
  78.0      0.01282     59.01147    77.62283
  60.0      0.01667     58.99510    77.27818
  90.0      0.01111     58.97873    77.00932
  87.0      0.01149     58.96234    76.81867
  80.0      0.01250     58.94593    76.68446
  84.0      0.01190     58.92952    76.65454
  75.0      0.01333     58.91311    76.70620
  85.0      0.01176     58.89666    76.83999
  78.0      0.01282     58.88021    77.05613
  89.0      0.01124     58.86377    77.35466
  71.0      0.01408     58.84731    77.73519
  82.0      0.01220     58.83083    78.19658
  81.0      0.01235     58.81434    78.73676
  82.0      0.01220     58.79785    79.35204
  88.0      0.01136     58.78134    80.03679
  72.0      0.01389     58.76482    80.78262
  77.0      0.01299     58.74829    81.57774
  87.0      0.01149     58.73176    82.40640
  89.0      0.01124     58.71521    83.24823
  77.0      0.01299     58.69864    84.07851
  98.0      0.01020     58.68209    84.86835
  75.0      0.01333     58.66551    85.58600
  91.0      0.01099     58.64891    86.19926
  92.0      0.01087     58.63231    86.67790
  92.0      0.01087     58.61572    86.99712
  83.0      0.01205     58.59909    87.14057
  81.0      0.01235     58.58245    87.10251
  77.0      0.01299     58.56582    86.88860
  88.0      0.01136     58.54917    86.51533
  82.0      0.01220     58.53250    86.00772
  83.0      0.01205     58.51582    85.39551
  80.0      0.01250     58.49915    84.71384
  87.0      0.01149     58.48244    83.99444
  80.0      0.01250     58.46573    83.26722
  75.0      0.01333     58.44904    82.55907
  71.0      0.01408     58.43231    81.89014
  81.0      0.01235     58.41556    81.27821
  73.0      0.01370     58.39882    80.73633
  89.0      0.01124     58.38206    80.27412
  57.0      0.01754     58.36529    79.89838
  79.0      0.01266     58.34851    79.61378
  91.0      0.01099     58.33172    79.42337
  65.0      0.01538     58.31493    79.32896
  74.0      0.01351     58.29811    79.32077
  86.0      0.01163     58.28129    79.42012
  74.0      0.01351     58.26447    79.61564
  72.0      0.01389     58.24763    79.90562
  78.0      0.01282     58.23077    80.28713
  87.0      0.01149     58.21390    80.75576
  81.0      0.01235     58.19704    81.30499
  83.0      0.01205     58.18015    81.92544
  89.0      0.01124     58.16326    82.60459
  103.0     0.00971     58.14635    83.32580
  96.0      0.01042     58.12944    84.06792
  84.0      0.01190     58.11251    84.80549
  91.0      0.01099     58.09557    85.50870
  103.0     0.00971     58.07862    86.14509
  79.0      0.01266     58.06166    86.68117
  69.0      0.01449     58.04470    87.08543
  93.0      0.01075     58.02772    87.33139
  81.0      0.01235     58.01073    87.40070
  103.0     0.00971     57.99373    87.28545
  95.0      0.01053     57.97671    86.98914
  100.0     0.01000     57.95970    86.52621
  93.0      0.01075     57.94267    85.92001
  90.0      0.01111     57.92562    85.20004
  81.0      0.01235     57.90856    84.39862
  80.0      0.01250     57.89151    83.54802
  69.0      0.01449     57.87443    82.67818
  92.0      0.01087     57.85734    81.81528
  93.0      0.01075     57.84026    80.98083
  73.0      0.01370     57.82315    80.19204
  72.0      0.01389     57.80603    79.46181
  73.0      0.01370     57.78889    78.79961
  74.0      0.01351     57.77176    78.21186
  63.0      0.01587     57.75461    77.70293
  78.0      0.01282     57.73744    77.27551
  64.0      0.01562     57.72029    76.93125
  76.0      0.01316     57.70310    76.67107
  82.0      0.01220     57.68591    76.49561
  75.0      0.01333     57.66870    76.40536
  82.0      0.01220     57.65150    76.40088
  87.0      0.01149     57.63427    76.48277
  67.0      0.01493     57.61703    76.65202
  87.0      0.01149     57.59980    76.90974
  83.0      0.01205     57.58253    77.25729
  94.0      0.01064     57.56526    77.69607
  76.0      0.01316     57.54798    78.22747
  79.0      0.01266     57.53070    78.85262
  74.0      0.01351     57.51340    79.57204
  69.0      0.01449     57.49608    80.38522
  73.0      0.01370     57.47877    81.29021
  102.0     0.00980     57.46144    82.28282
  79.0      0.01266     57.44410    83.35581
  91.0      0.01099     57.42675    84.49808
  107.0     0.00935     57.40939    85.69365
  102.0     0.00980     57.39202    86.92076
  93.0      0.01075     57.37463    88.15118
  102.0     0.00980     57.35723    89.35020
  98.0      0.01020     57.33983    90.47701
  81.0      0.01235     57.32241    91.48657
  103.0     0.00971     57.30498    92.33212
  111.0     0.00901     57.28754    92.96916
  91.0      0.01099     57.27009    93.35983
  93.0      0.01075     57.25263    93.47720
  88.0      0.01136     57.23516    93.30862
  85.0      0.01176     57.21769    92.85744
  110.0     0.00909     57.20020    92.14233
  85.0      0.01176     57.18268    91.19493
  111.0     0.00901     57.16518    90.05592
  100.0     0.01000     57.14765    88.77041
  92.0      0.01087     57.13012    87.38387
  95.0      0.01053     57.11256    85.93868
  81.0      0.01235     57.09502    84.47197
  83.0      0.01205     57.07745    83.01431
  78.0      0.01282     57.05986    81.58971
  77.0      0.01299     57.04227    80.21589
  71.0      0.01408     57.02468    78.90516
  81.0      0.01235     57.00706    77.66505
  78.0      0.01282     56.98944    76.49982
  82.0      0.01220     56.97182    75.41071
  72.0      0.01389     56.95417    74.39706
  77.0      0.01299     56.93652    73.45676
  73.0      0.01370     56.91885    72.58676
  73.0      0.01370     56.90118    71.78350
  65.0      0.01538     56.88349    71.04295
  65.0      0.01538     56.86579    70.36106
  96.0      0.01042     56.84809    69.73377
  72.0      0.01389     56.83036    69.15709
  65.0      0.01538     56.81263    68.62727
  64.0      0.01562     56.79488    68.14067
  87.0      0.01149     56.77714    67.69398
  78.0      0.01282     56.75938    67.28400
  76.0      0.01316     56.74160    66.90786
  77.0      0.01299     56.72383    66.56293
  70.0      0.01429     56.70603    66.24673
  78.0      0.01282     56.68822    65.95702
  74.0      0.01351     56.67040    65.69183
  85.0      0.01176     56.65258    65.44933
  80.0      0.01250     56.63474    65.22783
  78.0      0.01282     56.61688    65.02592
  67.0      0.01493     56.59902    64.84222
  70.0      0.01429     56.58116    64.65374
  71.0      0.01408     56.56327    64.50319
  63.0      0.01587     56.54538    64.36768
  71.0      0.01408     56.52748    64.24641
  69.0      0.01449     56.50956    64.13872
  67.0      0.01493     56.49163    64.04391
  77.0      0.01299     56.47369    63.96151
  80.0      0.01250     56.45575    63.89106
  69.0      0.01449     56.43779    63.83214
  74.0      0.01351     56.41982    63.78452
  69.0      0.01449     56.40185    63.74793
  70.0      0.01429     56.38385    63.72218
  58.0      0.01724     56.36585    63.70724
  64.0      0.01562     56.34783    63.70298
  68.0      0.01471     56.32981    63.70950
  72.0      0.01389     56.31177    63.72681
  75.0      0.01333     56.29372    63.75510
  86.0      0.01163     56.27567    63.79454
  76.0      0.01316     56.25760    63.84542
  71.0      0.01408     56.23952    63.90805
  65.0      0.01538     56.22142    63.98287
  64.0      0.01562     56.20333    64.07034
  63.0      0.01587     56.18521    64.17100
  72.0      0.01389     56.16709    64.28552
  80.0      0.01250     56.14896    64.41466
  76.0      0.01316     56.13082    64.55925
  73.0      0.01370     56.11266    64.72021
  66.0      0.01515     56.09448    64.89863
  65.0      0.01538     56.07632    65.09571
  70.0      0.01429     56.05813    65.31277
  64.0      0.01562     56.03992    65.55128
  73.0      0.01370     56.02171    65.81287
  72.0     .            .           .
_pd_meas_number_of_points              12000
_pd_proc_number_of_points              12000

loop_
      _refln_index_h
      _refln_index_k
      _refln_index_l
      _refln_observed_status
      _refln_F_squared_meas
      _refln_F_squared_calc
      _refln_phase_calc
      _refln_d_spacing
      _gsas_i100_meas
   0   1   0 o  236.934    215.113    180.00   8.34202   9.54
   0   1   1 o  299.328    251.496     0.00    5.25634  10.04
   1   1   0 o  20.762      5.931     180.00   4.81627   0.33
   0   2   0 o  259.939    36.624     180.00   4.17101   2.64
   1   1   1 o  282.750    200.393     0.00    3.92432   5.17
   0   2   1 o  404.406    502.146     0.00    3.55102   6.01
   0   0   2 o  10957.667  10939.990  180.00   3.38458  25.22
   1   2   0 o  1592.825   1777.175   180.00   3.15299   9.31
   2   1   0 o  -0.175      0.749     180.00   3.15299   0.05
   0   1   2 o  -0.716      0.030     180.00   3.13628   0.11
   1   2   1 o  8901.580   9116.160   180.00   2.85815  83.83
   2   1   1 o  4450.880   4558.634   180.00   2.85815  42.10
   0   3   0 o  22638.764  22832.627   0.00    2.78067 100.00
   1   1   2 o  10728.791  10828.809   0.00    2.76919  97.47
   0   2   2 o  1797.109   1613.463   180.00   2.62817  13.90
   0   3   1 o  853.776    647.050     0.00    2.57211   6.18
   2   2   0 o  472.372    274.003     0.00    2.40813   1.55
   1   3   0 o  506.613    485.491    180.00   2.31366   1.42
   3   1   0 o  8147.885   7804.257    0.00    2.31366  23.05
   1   2   2 o  165.048    157.691    180.00   2.30703   0.87
   2   1   2 o  2367.275   2252.841    0.00    2.30703  13.57
   2   2   1 o  67.448     79.632     180.00   2.26884   0.40
   1   3   1 o  87.275     83.956     180.00   2.18931   0.40
   3   1   1 o  1806.318   1728.217    0.00    2.18931   9.46
   0   1   3 o  21.895     18.479      0.00    2.17812   0.11
   0   3   2 o  1540.503   1414.390    0.00    2.14855   7.50
   0   4   0 o  732.843    575.349     0.00    2.08551   1.78
   1   1   3 o  1923.901   1678.464    0.00    2.04327   8.55
   0   4   1 o  162.281    142.570     0.00    1.99306   0.71
   0   2   3 o  711.647    681.308     0.00    1.98460   2.91
   2   2   2 o  12557.805  12327.328   0.00    1.96216  51.48
   2   3   0 o  177.168    163.262     0.00    1.91379   0.36
   3   2   0 o  3738.324   3464.900   180.00   1.91379   7.01
   3   1   2 o  753.937    717.069    180.00   1.91004   2.84
   1   3   2 o  1624.192   1544.302   180.00   1.91004   6.15
   3   2   1 o  3891.081   3896.589    0.00    1.84161  13.73
   2   3   1 o  2463.361   2466.836    0.00    1.84161   8.66
   1   2   3 o  6246.620   6005.284    0.00    1.83493  22.21
   2   1   3 o  3751.023   3605.443    0.00    1.83493  13.40
   4   1   0 o  3447.957   3311.421    0.00    1.82038   6.03
   1   4   0 o  8046.386   7737.492    0.00    1.82038  13.64
   0   4   2 o  2467.045   2539.269   180.00   1.77551   8.19
   1   4   1 o   0.093      0.116      0.00    1.75792   0.00
   4   1   1 o  11.273     12.216      0.00    1.75792   0.04
   0   3   3 o  551.076    625.164    180.00   1.75211   1.72
   0   0   4 o  34167.906  36009.06    0.00    1.69229  17.07
   0   5   0 o  69.624     76.618      0.00    1.66840   0.12
   3   2   2 o  111.357    119.505     0.00    1.66591   0.32
   2   3   2 o  1583.433   1695.607   180.00   1.66591   4.43
   0   1   4 o  508.606    515.317    180.00   1.65851   1.42
   2   2   3 o  65.550     103.205    180.00   1.64654   0.16
   0   5   1 o  1038.733   1119.820    0.00    1.61993   2.62
   1   3   3 o  1617.534   1634.474   180.00   1.61538   4.19
   3   1   3 o  1271.308   1285.034   180.00   1.61538   3.39
   3   3   0 o  1429.819   1334.057    0.00    1.60542   1.85
   4   1   2 o  773.760    698.679     0.00    1.60320   2.03
   1   4   2 o  965.655    870.969     0.00    1.60320   2.56
   1   1   4 o  29.873     30.435      0.00    1.59660   0.08
   2   4   0 o  30.626     36.552     180.00   1.57649   0.06
   4   2   0 o  2896.585   3247.127   180.00   1.57649   3.55
   0   2   4 o  24.624     38.925     180.00   1.56814   0.09
   3   3   1 o  1145.193   1409.957    0.00    1.56209   2.82
   2   4   1 o  909.706    935.248    180.00   1.53540   2.08
   4   2   1 o  840.447    864.858    180.00   1.53540   1.99
   0   4   3 o   0.860      0.821     180.00   1.53153   0.01
   5   1   0 o  27.911     29.605      0.00    1.49827   0.04
   1   5   0 o  1424.085   1497.907   180.00   1.49827   1.58
   0   5   2 o  2628.303   2693.459   180.00   1.49647   5.79
   2   1   4 o  1503.625   1549.570   180.00   1.49109   3.31
   1   2   4 o  683.712    705.870    180.00   1.49109   1.60
   5   1   1 o  830.994    813.830    180.00   1.46287   1.77
   1   5   1 o  4611.274   4518.166   180.00   1.46287   9.58
   3   2   3 o  220.452    206.929    180.00   1.45951   0.53
   2   3   3 o  2504.698   2373.117   180.00   1.45951   5.20
   3   3   2 o  2000.188   1862.427    0.00    1.45052   4.19
   0   3   4 o  4564.348   4466.587    0.00    1.44562   9.64
   2   4   2 o  2266.562   2273.944    0.00    1.42907   4.38
   4   2   2 o  943.886    947.039     0.00    1.42907   1.87
   1   4   3 o   5.383      7.825     180.00   1.41679   0.01
   4   1   3 o  229.169    341.358    180.00   1.41679   0.45
   0   6   0 o  222.592    494.448     0.00    1.39034   0.23
   2   2   4 o  -2.251      1.623     180.00   1.38460   0.00
   3   4   0 o  260.317    301.819    180.00   1.37142   0.23
   4   3   0 o  1140.065   1330.507    0.00    1.37142   1.03
   1   5   2 o  1740.250   2114.976    0.00    1.37004   3.13
   5   1   2 o  13.376     16.141     180.00   1.37004   0.02
   1   3   4 o  19.653     33.629     180.00   1.36591   0.04
   3   1   4 o  63.781     101.256     0.00    1.36591   0.10
   0   6   1 o  59.102     87.586      0.00    1.36191   0.12
   3   4   1 o  1441.051   1576.950    0.00    1.34411   2.46
   4   3   1 o  109.441    119.459    180.00   1.34411   0.18
   0   5   3 o  104.029    107.893     0.00    1.34151   0.17
   0   1   5 o  71.813     79.165      0.00    1.33635   0.12
   5   2   0 o  2064.588   2305.692    0.00    1.33579   1.74
   2   5   0 o  4363.833   4875.019    0.00    1.33579   3.69
   0   4   4 o  117.065    142.826     0.00    1.31408   0.22
   5   2   1 o  111.051    115.173    180.00   1.31052   0.19
   2   5   1 o  919.752    952.140    180.00   1.31052   1.53
   3   3   3 o  118.630    105.480    180.00   1.30811   0.22
   1   1   5 o  231.628    236.726     0.00    1.30332   0.38
   4   2   3 o  1923.059   1935.890    0.00    1.29232   3.06
   2   4   3 o  758.252    763.306     0.00    1.29232   1.20
   0   2   5 o  460.030    430.014     0.00    1.28770   0.73
   0   6   2 o  1848.924   1682.536    0.00    1.28606   3.01
   1   6   0 o  1073.961   1026.823   180.00   1.27215   0.81
   6   1   0 o  689.946    658.462    180.00   1.27215   0.54
   3   4   2 o   0.408      0.240      0.00    1.27104   0.01
   4   3   2 o  3416.006   3335.365   180.00   1.27104   5.20
   2   3   4 o  62.528     57.581      0.00    1.26774   0.10
   3   2   4 o  1341.719   1240.130   180.00   1.26774   2.09
   6   1   1 o  419.603    374.467    180.00   1.25026   0.61
   1   6   1 o  100.689    89.264     180.00   1.25026   0.15
   5   1   3 o  283.706    246.986     0.00    1.24816   0.46
   1   5   3 o  3106.128   2735.351    0.00    1.24816   4.64
   1   2   5 o  2693.375   2495.625   180.00   1.24400   4.10
   2   1   5 o  1099.677   1018.342   180.00   1.24400   1.69
   2   5   2 o  806.503    777.772     0.00    1.24252   1.24
   5   2   2 o  6257.703   6046.128    0.00    1.24252   9.14
   4   1   4 o  1914.915   1691.544    0.00    1.23944   2.87
   1   4   4 o  2253.577   1994.436    0.00    1.23944   3.33
   0   3   5 o  247.223    110.006     0.00    1.21723   0.34
   4   4   0 o  5426.521   4053.788    0.00    1.20407   3.79
   5   3   0 o  1269.528   1055.684    0.00    1.19172   0.87
   3   5   0 o  24.654     20.903     180.00   1.19172   0.02
   0   7   0 o  103.868    85.453      0.00    1.19172   0.07
   6   1   2 o  1244.786   1065.653    0.00    1.19081   1.66
   1   6   2 o   3.654      3.078      0.00    1.19081   0.01
   0   5   4 o  252.884    198.437     0.00    1.18810   0.35
   4   4   1 o  1108.778   1001.340   180.00   1.18546   1.45
   2   2   5 o  170.383    124.128    180.00   1.18012   0.23
   0   6   3 o  766.623    652.862    180.00   1.18367   1.03
   3   5   1 o  75.259     60.078     180.00   1.17367   0.10
   5   3   1 o  91.529     73.316      0.00    1.17367   0.12
   0   7   1 o  21.275     16.481      0.00    1.17367   0.03
   3   4   3 o  2940.160   2659.250   180.00   1.17193   3.83
   4   3   3 o  28.520     25.892     180.00   1.17193   0.04
   3   1   5 o  673.383    542.707     0.00    1.16849   0.91
   1   3   5 o  131.468    108.099    180.00   1.16849   0.16
   3   3   4 o  798.285    588.582     0.00    1.16471   1.05
   2   6   0 o  90.521     68.056     180.00   1.15683   0.06
   6   2   0 o  347.501    254.868    180.00   1.15683   0.23
   4   2   4 o  2211.309   1995.673   180.00   1.15352   2.90
   2   4   4 o  1751.002   1580.675   180.00   1.15352   2.29
   2   5   3 o  1414.948   1135.549    0.00    1.14947   1.82
   5   2   3 o  91.992     72.501      0.00    1.14947   0.13
   2   6   1 o  265.117    132.160     0.00    1.14030   0.32
   6   2   1 o   1.644      0.259      0.00    1.14030   0.00
   0   4   5 o  174.401    109.589     0.00    1.13555   0.22
   4   4   2 o  112.550    62.543     180.00   1.13442   0.14
   0   0   6 o  9499.028   8666.633   180.00   1.12819   2.02
   3   5   2 o  464.427    432.765    180.00   1.12407   0.58
   0   7   2 o  1305.621   1215.932   180.00   1.12407   1.63
   5   3   2 o  2399.137   2233.058   180.00   1.12407   3.02
   1   5   4 o  2547.685   2204.666   180.00   1.12179   3.20
   5   1   4 o  137.977    117.653    180.00   1.12179   0.19
   0   1   6 o  401.826    269.195    180.00   1.11802   0.53
   6   1   3 o  353.500    280.179     0.00    1.10816   0.42
   1   6   3 o  66.439     52.460     180.00   1.10816   0.08
   2   3   5 o  682.422    595.962     0.00    1.10524   0.86
   3   2   5 o  2402.895   2101.894    0.00    1.10524   2.99
   7   1   0 o  3091.562   2722.713    0.00    1.10493   1.93
   1   7   0 o  2049.209   1807.322    0.00    1.10493   1.27
   1   1   6 o  3363.198   2733.359    0.00    1.09846   4.20
   2   6   2 o  564.746    421.965    180.00   1.09466   0.66
   6   2   2 o  166.922    122.873     0.00    1.09466   0.21
   7   1   1 o  163.031    89.535      0.00    1.09050   0.19
   1   7   1 o  210.810    112.644    180.00   1.09050   0.25
   0   2   6 o  556.079    352.577    180.00   1.08906   0.68
   4   1   5 o   1.242      0.444     180.00   1.08634   0.00
   1   4   5 o   4.058      0.907     180.00   1.08634   0.01
   0   6   4 o  452.092    287.486     0.00    1.07428   0.53
   3   4   4 o  432.998    323.637    180.00   1.06548   0.50
   4   3   4 o  821.288    613.191     0.00    1.06548   0.96
   5   4   0 o  94.150     54.305     180.00   1.06809   0.05
   4   5   0 o  317.420    187.664     0.00    1.06809   0.18
   4   4   3 o  26.540     20.416      0.00    1.06228   0.03
   2   1   6 o  280.557    221.673    180.00   1.06224   0.34
   1   2   6 o   3.421      2.720     180.00   1.06224   0.00
   4   5   1 o  281.571    241.690    180.00   1.05503   0.33
   5   4   1 o  641.881    553.498     0.00    1.05503   0.73
   0   7   3 o  516.494    457.735    180.00   1.05377   0.60
   3   5   3 o  351.700    312.128     0.00    1.05377   0.40
   5   3   3 o  46.627     41.268     180.00   1.05377   0.05
   0   5   5 o  773.377    764.975     0.00    1.05127   0.90
   6   3   0 o  37.336     36.275     180.00   1.05100   0.02
   3   6   0 o  44.193     42.942     180.00   1.05100   0.02
   1   7   2 o  1261.324   1197.386    0.00    1.05037   1.47
   7   1   2 o  19.497     18.467     180.00   1.05037   0.02
   2   5   4 o  1319.785   1271.969    0.00    1.04851   1.56
   5   2   4 o  25.812     24.685      0.00    1.04851   0.04
   0   3   6 o  134.598    122.051    180.00   1.04543   0.16
   0   8   0 o  2799.595   2586.233    0.00    1.04275   1.63
   3   6   1 o  2664.524   2734.547    0.00    1.03855   3.13
   6   3   1 o  399.396    409.948     0.00    1.03855   0.47
   3   3   5 o  733.169    789.795     0.00    1.03496   0.88
   0   8   1 o   2.453      1.970      0.00    1.03060   0.00
   6   2   3 o   8.021      5.592      0.00    1.02942   0.01
   2   6   3 o  159.366    114.081     0.00    1.02942   0.17
   4   2   5 o  373.068    274.695    180.00   1.02709   0.45
   2   4   5 o  373.942    278.926    180.00   1.02709   0.43
   2   2   6 o  1766.481   1675.583    0.00    1.02163   2.13
   7   2   0 o  662.625    690.539    180.00   1.01914   0.39
   2   7   0 o  176.539    184.294    180.00   1.01914   0.11
   5   4   2 o   1.320      1.469     180.00   1.01857   0.00
   4   5   2 o   7.671      8.063      0.00    1.01857   0.01
   1   6   4 o  489.763    469.242    180.00   1.01687   0.58
   6   1   4 o  1350.170   1293.864   180.00   1.01687   1.59
   1   3   6 o  118.868    146.124    180.00   1.01406   0.16
   3   1   6 o  1569.703   1878.153   180.00   1.01406   1.86
   2   7   1 o  221.641    229.020     0.00    1.00778   0.28
   7   2   1 o  166.853    172.331     0.00    1.00778   0.20
   5   1   5 o  365.624    366.913    180.00   1.00450   0.45
   1   5   5 o  1934.517   1941.201   180.00   1.00450   2.32
   6   3   2 o  1919.903   2006.548    0.00    1.00372   2.30
   3   6   2 o  2985.177   3118.387    0.00    1.00372   3.54
   0   8   2 o  2070.800   2286.895   180.00   0.99653   2.48
   1   7   3 o  39.313     50.307      0.00    0.99234   0.05
   7   1   3 o  643.320    799.580    180.00   0.99234   0.74
   0   4   6 o  696.585    889.000    180.00   0.99230   0.91
   4   4   4 o  2216.754   2520.383    0.00    0.98108   2.74
   8   1   0 o  254.341    276.386    180.00   0.97636   0.14
   1   8   0 o  422.861    459.590     0.00    0.97636   0.24
   2   7   2 o  51.995     56.206      0.00    0.97586   0.06
   7   2   2 o  70.772     76.711      0.00    0.97586   0.09
   5   3   4 o  458.744    489.829     0.00    0.97437   0.56
   0   7   4 o  74.030     79.006      0.00    0.97437   0.09
   3   5   4 o   4.659      5.006     180.00   0.97437   0.01
   2   3   6 o  571.167    688.717    180.00   0.97189   0.71
   3   2   6 o  32.381     38.402      0.00    0.97189   0.04
   0   6   5 o   5.230      8.929      0.00    0.96995   0.01
   8   1   1 o  62.828     69.712     180.00   0.96636   0.07
   1   8   1 o  197.715    221.057    180.00   0.96636   0.23
   4   5   3 o  140.235    144.865     0.00    0.96539   0.17
   5   4   3 o  124.790    128.815    180.00   0.96539   0.15
   3   4   5 o  344.173    382.697     0.00    0.96346   0.42
   4   3   5 o  78.346     86.710     180.00   0.96346   0.09
   5   5   0 o  1151.970   1250.091    0.00    0.96325   0.68
   0   1   7 o  22.244     18.529     180.00   0.96059   0.03
   1   4   6 o  40.880     40.128      0.00    0.95896   0.06
   4   1   6 o  213.745    210.310     0.00    0.95896   0.26
   4   6   0 o  70.204     87.759      0.00    0.95690   0.04
   6   4   0 o  297.015    372.341    180.00   0.95690   0.18
   2   6   4 o   7.141      8.023     180.00   0.95502   0.01
   6   2   4 o  439.771    476.023    180.00   0.95502   0.56
   5   5   1 o  669.664    760.187    180.00   0.95365   0.81
   3   6   3 o  1284.980   1429.533   180.00   0.95272   1.59
   6   3   3 o  16.557     18.647      0.00    0.95272   0.02
   5   2   5 o  39.987     45.814     180.00   0.95086   0.06
   2   5   5 o  281.140    319.103    180.00   0.95086   0.36
   1   1   7 o   4.488     24.674      0.00    0.94810   0.01
   4   6   1 o   3.558     20.383      0.00    0.94748   0.01
   6   4   1 o   0.254      2.030     180.00   0.94748   0.00
   0   8   3 o  -2.216     39.205      0.00    0.94656   0.00
   0   2   7 o   6.210      8.431      0.00    0.94204   0.01
   7   3   0 o  108.953    126.794     0.00    0.93855   0.07
   3   7   0 o  364.650    424.030    180.00   0.93855   0.23
   8   1   2 o  11.963     15.594     180.00   0.93811   0.02
   1   8   2 o   0.633      1.650      0.00    0.93811   0.00
   0   5   6 o  618.720    665.646    180.00   0.93458   0.82
   7   3   1 o  110.135    128.617     0.00    0.92966   0.15
   3   7   1 o  52.055     61.776      0.00    0.92966   0.08
   7   2   3 o  308.300    369.185    180.00   0.92880   0.40
   2   7   3 o  124.457    150.796    180.00   0.92880   0.17
   6   1   5 o  112.939    141.400    180.00   0.92708   0.15
   1   6   5 o  68.270     85.551     180.00   0.92708   0.09
   0   9   0 o  172.959    221.683     0.00    0.92689   0.12
   5   5   2 o  1100.770   1410.188    0.00    0.92646   1.43
   7   1   4 o  1669.652   1850.759    0.00    0.92518   2.18
   1   7   4 o  353.824    394.090     0.00    0.92518   0.49
   1   2   7 o  905.894    1008.648    0.00    0.92452   1.20
   2   1   7 o  631.863    704.449     0.00    0.92452   0.85
   3   3   6 o  514.923    499.106     0.00    0.92306   0.68
   4   6   2 o  16.931     13.590     180.00   0.92080   0.02
   6   4   2 o   0.397      0.228      0.00    0.92080   0.00
   0   9   1 o  510.583    383.139     0.00    0.91832   0.64
   2   4   6 o  65.878     51.526     180.00   0.91746   0.08
   4   2   6 o  188.980    146.780     0.00    0.91746   0.24
   0   3   7 o  118.128    77.941     180.00   0.91337   0.15
   8   2   0 o  752.795    696.791     0.00    0.91019   0.48
   2   8   0 o  838.774    773.326     0.00    0.91019   0.56
   3   7   2 o  15.914      8.311     180.00   0.90442   0.02
   7   3   2 o  140.620    63.976     180.00   0.90442   0.18
   5   4   4 o  205.471    139.741    180.00   0.90323   0.27
   4   5   4 o  99.136     66.468     180.00   0.90323   0.13
   2   8   1 o   0.904      0.670      0.00    0.90207   0.00
   8   2   1 o  279.630    251.125     0.00    0.90207   0.36
   1   5   6 o  44.936     42.355      0.00    0.90126   0.06
   5   1   6 o  286.725    270.663    180.00   0.90126   0.38
   4   4   5 o  596.262    695.327    180.00   0.89971   0.79
   2   2   7 o   3.055      2.179      0.00    0.89737   0.00
   1   8   3 o  157.605    145.045     0.00    0.89607   0.21
   8   1   3 o   0.211      0.187     180.00   0.89607   0.00
   0   7   5 o   6.671      5.998     180.00   0.89453   0.01
   3   5   5 o   2.063      1.794     180.00   0.89453   0.00
   5   3   5 o  26.007     23.005      0.00    0.89453   0.03
   0   9   2 o  1084.365   960.207     0.00    0.89397   1.48
   6   3   4 o   0.696      0.512     180.00   0.89282   0.00
   3   6   4 o  50.306     43.708     180.00   0.89282   0.07
   1   3   7 o  65.356     53.003     180.00   0.89223   0.09
   3   1   7 o  457.116    370.140    180.00   0.89223   0.64
   0   8   4 o  965.301    862.151     0.00    0.88775   1.35
   5   5   3 o  662.163    522.235     0.00    0.88591   0.92
   6   4   3 o   1.233      0.552     180.00   0.88095   0.00
   4   6   3 o  56.438     30.592     180.00   0.88095   0.08
   6   2   5 o   5.359      4.297      0.00    0.87949   0.01
   2   6   5 o  193.687    162.759     0.00    0.87949   0.27
   2   8   2 o  267.530    235.724     0.00    0.87896   0.39
   8   2   2 o  1849.689   1634.929    0.00    0.87896   2.66
   0   4   7 o  50.300     38.736     180.00   0.87730   0.08
   0   6   6 o  854.995    667.631     0.00    0.87606   1.27
   9   1   0 o  284.247    268.718    180.00   0.87448   0.21
   1   9   0 o  246.924    233.290    180.00   0.87448   0.18
   5   6   0 o  23.567     22.261     180.00   0.87448   0.02
   6   5   0 o  1159.897   1097.452   180.00   0.87448   0.84
   2   7   4 o  341.255    311.184    180.00   0.87305   0.52
   7   2   4 o  534.837    487.810    180.00   0.87305   0.81
   3   4   6 o  45.994     36.023     180.00   0.87126   0.08
   4   3   6 o  1398.962   1142.938   180.00   0.87126   2.10
_reflns_number_total                   318
_reflns_limit_h_min                    0
_reflns_limit_h_max                    9
_reflns_limit_k_min                    0
_reflns_limit_k_max                    9
_reflns_limit_l_min                    0
_reflns_limit_l_max                    7
_reflns_d_resolution_high              0.871
_reflns_d_resolution_low               8.342
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
