data_APS-31_publ

_pd_block_id
  2010-01-22T10:58|APS-31|Matthias_Gottschalk|STOE_Stadi_P

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2010-01-22T10:58
_audit_author_name                     "Matthias Gottschalk"
_audit_update_record
; 2010-01-22T10:58  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                0.16
_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                         9.62842(8)
_cell_length_b                         9.62842
_cell_length_c                         6.77337(7)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           543.808(10)
_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       0.0030(4)    1.0        Uiso   0.0251(4)     4
Ca
Ca2     0.00427(22)  0.25898(17)  0.25         1.0        Uiso   0.0260(4)     6
P 
P1      0.37424(25)  0.40626(27)  0.25         1.0        Uiso   0.0269(6)     6
O 
O1      0.4903(5)    0.3413(5)    0.25         1.0        Uiso   0.0252(14)    6
O 
O2      0.4658(5)    0.5933(5)    0.25         1.0        Uiso   0.0240(15)    6
O 
O3      0.26518(33)  0.35132(34)  0.0656(4)    1.0        Uiso   0.0201(10)   12
F 
F1      0.0          0.0          0.25         0.086(9)   Uiso   0.08(4)       2
Cl
Cl1     0.0          0.0          0.4405(7)    0.457(4)   Uiso   0.0360(18)    4
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ca5 Cl0.91 F0.09 O12 P3"
_chemical_formula_weight               519.35
_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               3.427(5)  .     -2_664  N
  Ca1       Ca1               3.346(5)  .     -2_665  N
  Ca1       Ca2             4.0251(19)  .      1_655  N
  Ca1       Ca2             3.9927(16)  .      2_654  N
  Ca1       Ca2             4.0260(19)  .      3_665  N
  Ca1       Ca2             3.9933(16)  .      4_664  N
  Ca1       Ca2             4.0257(19)  .      5_555  N
  Ca1       Ca2             3.9936(16)  .      6_554  N
  Ca1       P1              3.6333(21)  .      1_555  N
  Ca1       P1              3.2191(21)  .      2_654  N
  Ca1       P1              3.6325(21)  .      3_655  N
  Ca1       P1              3.2199(21)  .      4_664  N
  Ca1       P1              3.6328(21)  .      5_665  N
  Ca1       P1              3.2194(21)  .      6_554  N
  Ca1       O1              2.4124(31)  .      1_555  N
  Ca1       O1              2.4117(31)  .      3_655  N
  Ca1       O1              2.4120(31)  .      5_665  N
  Ca1       O2              2.4415(33)  .      2_654  N
  Ca1       O2              2.4420(33)  .      4_664  N
  Ca1       O2              2.4414(33)  .      6_554  N
  Ca1       O3              2.8063(29)  .     -1_665  N
  Ca1       O3              2.8059(29)  .     -3_555  N
  Ca1       O3              2.8053(29)  .     -5_655  N
  Ca2       Ca1             4.0251(19)  .      1_455  N
  Ca2       Ca1             3.9936(16)  .      2_555  N
  Ca2       Ca1             3.9933(16)  .     -1_665  N
  Ca2       Ca1             4.0260(19)  .     -2_565  N
  Ca2       Ca2              4.1937(8)  .      2_554  N
  Ca2       Ca2              4.1937(8)  .      2_555  N
  Ca2       Ca2             4.2839(24)  .      3_555  N
  Ca2       Ca2             4.2839(24)  .      5_555  N
  Ca2       Ca2              4.1937(8)  .      6_554  N
  Ca2       Ca2              4.1937(8)  .      6_555  N
  Ca2       P1              3.1062(27)  .      1_555  N
  Ca2       P1               3.6347(8)  .      2_554  N
  Ca2       P1               3.6347(8)  .      2_555  N
  Ca2       P1              3.5214(26)  .      3_555  N
  Ca2       P1              3.4058(29)  .      5_565  N
  Ca2       O1                2.944(5)  .      3_555  N
  Ca2       O2                2.299(4)  .      5_565  N
  Ca2       O3              2.5354(30)  .      1_555  N
  Ca2       O3              2.3199(27)  .      2_555  N
  Ca2       O3              2.5354(30)  .     -4_555  N
  Ca2       O3              2.3199(27)  .     -5_555  N
  Ca2       F1              2.4733(14)  .      1_555  N
  Ca2       Cl1             2.7898(24)  .      1_555  N
  Ca2       Cl1             3.2420(33)  .      2_554  N
  Ca2       Cl1             3.2420(33)  .     -1_556  N
  Ca2       Cl1             2.7898(24)  .     -2_555  N
  P1        Ca1             3.6333(21)  .      1_555  N
  P1        Ca1             3.2194(21)  .      2_555  N
  P1        Ca1             3.2199(21)  .     -1_665  N
  P1        Ca1             3.6325(21)  .     -2_665  N
  P1        Ca2             3.1062(27)  .      1_555  N
  P1        Ca2             3.4058(29)  .      3_665  N
  P1        Ca2             3.5214(26)  .      5_555  N
  P1        Ca2              3.6347(8)  .      6_554  N
  P1        Ca2              3.6347(8)  .      6_555  N
  P1        O1                1.530(5)  .      1_555  N
  P1        O2                1.560(4)  .      1_555  N
  P1        O3              1.5452(28)  .      1_555  N
  P1        O3              1.5452(28)  .     -4_555  N
  O1        Ca1             2.4124(31)  .      1_555  N
  O1        Ca1             2.4117(31)  .     -2_665  N
  O1        Ca2               2.944(5)  .      5_555  N
  O1        P1                1.530(5)  .      1_555  N
  O2        Ca1             2.4414(33)  .      2_555  N
  O2        Ca1             2.4420(33)  .     -1_665  N
  O2        Ca2               2.299(4)  .      3_665  N
  O2        P1                1.560(4)  .      1_555  N
  O3        Ca1             2.8063(29)  .     -1_665  N
  O3        Ca2             2.5354(30)  .      1_555  N
  O3        Ca2             2.3199(27)  .      6_554  N
  O3        P1              1.5452(28)  .      1_555  N
  F1        Ca2             2.4733(14)  .      1_555  N
  F1        Ca2             2.4733(14)  .      3_555  N
  F1        Ca2             2.4733(14)  .      5_555  N
  F1        Cl1               1.291(5)  .      1_555  N
  F1        Cl1               2.096(5)  .      2_554  N
  F1        Cl1               2.096(5)  .     -1_556  N
  F1        Cl1               1.291(5)  .     -2_555  N
  Cl1       Ca2             2.7898(24)  .      1_555  N
  Cl1       Ca2             3.2420(33)  .      2_555  N
  Cl1       Ca2             2.7898(24)  .      3_555  N
  Cl1       Ca2             3.2420(33)  .      4_555  N
  Cl1       Ca2             2.7898(24)  .      5_555  N
  Cl1       Ca2             3.2420(33)  .      6_555  N
  Cl1       F1                1.291(5)  .      1_555  N
  Cl1       F1                2.096(5)  .      2_555  N
  Cl1       Cl1           3.386680(30)  .      2_554  N
  Cl1       Cl1           3.386680(30)  .      2_555  N
  Cl1       Cl1               0.805(9)  .     -1_556  N
  Cl1       Cl1               2.581(9)  .     -2_555  N

loop_
      _geom_angle_atom_site_label_1
      _geom_angle_atom_site_label_2
      _geom_angle_atom_site_label_3
      _geom_angle
      _geom_angle_site_symmetry_1
      _geom_angle_site_symmetry_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
  Ca1       Ca1       Ca1               179.9557     -2_664  .     -2_665  N
  Ca1       Ca1       P1                57.86(5)     -2_664  .      2_654  N
  Ca1       Ca1       P1                57.84(5)     -2_664  .      4_664  N
  Ca1       Ca1       P1                57.84(5)     -2_664  .      6_554  N
  Ca1       Ca1       O1               133.90(9)     -2_665  .      1_555  N
  Ca1       Ca1       O1               133.94(9)     -2_665  .      3_655  N
  Ca1       Ca1       O1               133.93(9)     -2_665  .      5_665  N
  Ca1       Ca1       O2               45.44(10)     -2_665  .      2_654  N
  Ca1       Ca1       O2               45.43(10)     -2_665  .      4_664  N
  Ca1       Ca1       O2               45.43(10)     -2_665  .      6_554  N
  Ca1       Ca1       O3                80.47(7)     -2_665  .     -1_665  N
  Ca1       Ca1       O3                80.47(7)     -2_665  .     -3_555  N
  Ca1       Ca1       O3                80.49(7)     -2_665  .     -5_655  N
  Ca1       Ca1       P1               122.18(5)     -2_665  .      2_654  N
  Ca1       Ca1       P1               122.14(5)     -2_665  .      4_664  N
  Ca1       Ca1       P1               122.15(5)     -2_665  .      6_554  N
  Ca1       Ca1       O1                46.07(9)     -2_666  .      1_555  N
  Ca1       Ca1       O1                46.08(9)     -2_666  .      3_655  N
  Ca1       Ca1       O1                46.08(9)     -2_666  .      5_665  N
  Ca1       Ca1       O2              134.58(10)     -2_666  .      2_654  N
  Ca1       Ca1       O2              134.54(10)     -2_666  .      4_664  N
  Ca1       Ca1       O2              134.58(10)     -2_666  .      6_554  N
  Ca1       Ca1       O3                99.52(7)     -2_666  .     -1_665  N
  Ca1       Ca1       O3                99.51(7)     -2_666  .     -3_555  N
  Ca1       Ca1       O3                99.54(7)     -2_666  .     -5_655  N
  P1        Ca1       P1                94.31(6)      2_654  .      4_664  N
  P1        Ca1       P1                94.32(6)      2_654  .      6_554  N
  P1        Ca1       O1              166.13(11)      2_654  .      1_555  N
  P1        Ca1       O1                98.90(9)      2_654  .      3_655  N
  P1        Ca1       O1                89.00(9)      2_654  .      5_665  N
  P1        Ca1       O2               27.92(10)      2_654  .      2_654  N
  P1        Ca1       O2               99.22(13)      2_654  .      4_664  N
  P1        Ca1       O2               66.62(11)      2_654  .      6_554  N
  P1        Ca1       O3                94.05(8)      2_654  .     -1_665  N
  P1        Ca1       O3               122.86(8)      2_654  .     -3_555  N
  P1        Ca1       O3                28.68(6)      2_654  .     -5_655  N
  P1        Ca1       P1                94.30(6)      4_664  .      6_554  N
  P1        Ca1       O1                88.97(9)      4_664  .      1_555  N
  P1        Ca1       O1              166.11(11)      4_664  .      3_655  N
  P1        Ca1       O1                98.87(9)      4_664  .      5_665  N
  P1        Ca1       O2               66.60(11)      4_664  .      2_654  N
  P1        Ca1       O2               27.91(10)      4_664  .      4_664  N
  P1        Ca1       O2               99.21(13)      4_664  .      6_554  N
  P1        Ca1       O3                28.67(6)      4_664  .     -1_665  N
  P1        Ca1       O3                94.04(8)      4_664  .     -3_555  N
  P1        Ca1       O3               122.85(8)      4_664  .     -5_655  N
  P1        Ca1       O1                98.88(9)      6_554  .      1_555  N
  P1        Ca1       O1                89.00(9)      6_554  .      3_655  N
  P1        Ca1       O1              166.14(11)      6_554  .      5_665  N
  P1        Ca1       O2               99.22(13)      6_554  .      2_654  N
  P1        Ca1       O2               66.61(11)      6_554  .      4_664  N
  P1        Ca1       O2               27.91(10)      6_554  .      6_554  N
  P1        Ca1       O3               122.84(8)      6_554  .     -1_665  N
  P1        Ca1       O3                28.68(6)      6_554  .     -3_555  N
  P1        Ca1       O3                94.07(8)      6_554  .     -5_655  N
  O1        Ca1       O1               77.18(13)      1_555  .      3_655  N
  O1        Ca1       O1               77.18(13)      1_555  .      5_665  N
  O1        Ca1       O2              150.49(14)      1_555  .      2_654  N
  O1        Ca1       O2               89.98(10)      1_555  .      4_664  N
  O1        Ca1       O2              126.16(13)      1_555  .      6_554  N
  O1        Ca1       O3               82.39(12)      1_555  .     -1_665  N
  O1        Ca1       O3               70.20(11)      1_555  .     -3_555  N
  O1        Ca1       O3              144.60(13)      1_555  .     -5_655  N
  O1        Ca1       O1               77.19(13)      3_655  .      5_665  N
  O1        Ca1       O2              126.19(13)      3_655  .      2_654  N
  O1        Ca1       O2              150.51(14)      3_655  .      4_664  N
  O1        Ca1       O2               90.01(10)      3_655  .      6_554  N
  O1        Ca1       O3              144.59(13)      3_655  .     -1_665  N
  O1        Ca1       O3               82.41(12)      3_655  .     -3_555  N
  O1        Ca1       O3               70.22(11)      3_655  .     -5_655  N
  O1        Ca1       O2               90.00(10)      5_665  .      2_654  N
  O1        Ca1       O2              126.15(13)      5_665  .      4_664  N
  O1        Ca1       O2              150.54(14)      5_665  .      6_554  N
  O1        Ca1       O3               70.20(11)      5_665  .     -1_665  N
  O1        Ca1       O3              144.58(13)      5_665  .     -3_555  N
  O1        Ca1       O3               82.42(12)      5_665  .     -5_655  N
  O2        Ca1       O2               76.19(16)      2_654  .      4_664  N
  O2        Ca1       O2               76.20(16)      2_654  .      6_554  N
  O2        Ca1       O3               68.22(11)      2_654  .     -1_665  N
  O2        Ca1       O3              125.34(14)      2_654  .     -3_555  N
  O2        Ca1       O3               56.25(10)      2_654  .     -5_655  N
  O2        Ca1       O2               76.19(16)      4_664  .      6_554  N
  O2        Ca1       O3               56.23(10)      4_664  .     -1_665  N
  O2        Ca1       O3               68.21(11)      4_664  .     -3_555  N
  O2        Ca1       O3              125.34(14)      4_664  .     -5_655  N
  O2        Ca1       O3              125.33(14)      6_554  .     -1_665  N
  O2        Ca1       O3               56.24(10)      6_554  .     -3_555  N
  O2        Ca1       O3               68.23(11)      6_554  .     -5_655  N
  O3        Ca1       O3               117.30(4)     -1_665  .     -3_555  N
  O3        Ca1       O3               117.32(4)     -1_665  .     -5_655  N
  O3        Ca1       O3               117.33(4)     -3_555  .     -5_655  N
  P1        Ca2       O2               70.15(14)      1_555  .      5_565  N
  P1        Ca2       O3                29.64(7)      1_555  .      1_555  N
  P1        Ca2       O3               110.34(8)      1_555  .      2_555  N
  P1        Ca2       O3                29.64(7)      1_555  .     -4_556  N
  P1        Ca2       O3               110.34(8)      1_555  .     -5_555  N
  P1        Ca2       F1                84.11(5)      1_555  .      1_555  N
  P1        Ca2       Cl1               84.78(5)      1_555  .      1_555  N
  P1        Ca2       Cl1               85.51(4)      1_555  .      2_554  N
  P1        Ca2       Cl1               85.51(4)      1_555  .     -1_556  N
  P1        Ca2       Cl1               84.78(5)      1_555  .     -2_556  N
  O2        Ca2       O3               75.28(12)      5_565  .      1_555  N
  O2        Ca2       O3                87.39(9)      5_565  .      2_555  N
  O2        Ca2       O3               75.28(12)      5_565  .     -4_556  N
  O2        Ca2       O3                87.39(9)      5_565  .     -5_555  N
  O2        Ca2       F1              154.27(14)      5_565  .      1_555  N
  O2        Ca2       Cl1             143.00(11)      5_565  .      1_555  N
  O2        Ca2       Cl1              133.41(8)      5_565  .      2_554  N
  O2        Ca2       Cl1              133.41(8)      5_565  .     -1_556  N
  O2        Ca2       Cl1             143.00(11)      5_565  .     -2_556  N
  O3        Ca2       O3              139.79(13)      1_555  .      2_555  N
  O3        Ca2       O3               59.04(13)      1_555  .     -4_556  N
  O3        Ca2       O3                81.71(5)      1_555  .     -5_555  N
  O3        Ca2       F1                82.39(8)      1_555  .      1_555  N
  O3        Ca2       Cl1               96.35(9)      1_555  .      1_555  N
  O3        Ca2       Cl1               65.19(7)      1_555  .      2_554  N
  O3        Ca2       Cl1              102.57(9)      1_555  .     -1_556  N
  O3        Ca2       Cl1               69.80(8)      1_555  .     -2_556  N
  O3        Ca2       O3                81.71(5)      2_555  .     -4_556  N
  O3        Ca2       O3              134.25(15)      2_555  .     -5_555  N
  O3        Ca2       F1               102.04(8)      2_555  .      1_555  N
  O3        Ca2       Cl1              76.04(12)      2_555  .      1_555  N
  O3        Ca2       Cl1             139.01(11)      2_555  .      2_554  N
  O3        Ca2       Cl1               64.12(9)      2_555  .     -1_556  N
  O3        Ca2       Cl1             127.68(12)      2_555  .     -2_556  N
  O3        Ca2       O3              139.79(13)     -4_556  .     -5_555  N
  O3        Ca2       F1                82.39(8)     -4_556  .      1_555  N
  O3        Ca2       Cl1               69.80(8)     -4_556  .      1_555  N
  O3        Ca2       Cl1              102.57(9)     -4_556  .      2_554  N
  O3        Ca2       Cl1               65.19(7)     -4_556  .     -1_556  N
  O3        Ca2       Cl1               96.35(9)     -4_556  .     -2_556  N
  O3        Ca2       F1               102.04(8)     -5_555  .      1_555  N
  O3        Ca2       Cl1             127.68(12)     -5_555  .      1_555  N
  O3        Ca2       Cl1               64.12(9)     -5_555  .      2_554  N
  O3        Ca2       Cl1             139.01(11)     -5_555  .     -1_556  N
  O3        Ca2       Cl1              76.04(12)     -5_555  .     -2_556  N
  F1        Ca2       Cl1               27.56(9)      1_555  .      1_555  N
  F1        Ca2       Cl1               40.28(6)      1_555  .      2_554  N
  F1        Ca2       Cl1               40.28(6)      1_555  .     -1_556  N
  F1        Ca2       Cl1               27.56(9)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1               67.84(4)      1_555  .      2_554  N
  Cl1       Ca2       Cl1              12.72(15)      1_555  .     -1_556  N
  Cl1       Ca2       Cl1              55.11(18)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1              80.56(13)      2_554  .     -1_556  N
  Cl1       Ca2       Cl1              12.72(15)      2_554  .     -2_556  N
  Cl1       Ca2       Cl1               67.84(4)     -1_556  .     -2_556  N
  Ca1       P1        Ca1               64.31(9)      2_555  .     -1_665  N
  Ca1       P1        Ca2               78.28(5)      2_555  .      1_555  N
  Ca1       P1        O1              135.83(12)      2_555  .      1_555  N
  Ca1       P1        O2               47.10(13)      2_555  .      1_555  N
  Ca1       P1        O3              111.73(16)      2_555  .      1_555  N
  Ca1       P1        O3               60.63(12)      2_555  .     -4_556  N
  Ca1       P1        Ca2               78.26(5)     -1_665  .      1_555  N
  Ca1       P1        O1              135.85(12)     -1_665  .      1_555  N
  Ca1       P1        O2               47.11(13)     -1_665  .      1_555  N
  Ca1       P1        O3               60.63(12)     -1_665  .      1_555  N
  Ca1       P1        O3              111.72(16)     -1_665  .     -4_556  N
  Ca2       P1        O1              135.97(19)      1_555  .      1_555  N
  Ca2       P1        O2              112.59(22)      1_555  .      1_555  N
  Ca2       P1        O3               54.25(13)      1_555  .      1_555  N
  Ca2       P1        O3               54.25(13)      1_555  .     -4_556  N
  O1        P1        O2              111.44(28)      1_555  .      1_555  N
  O1        P1        O3              111.74(17)      1_555  .      1_555  N
  O1        P1        O3              111.74(17)      1_555  .     -4_556  N
  O2        P1        O3              106.88(17)      1_555  .      1_555  N
  O2        P1        O3              106.88(17)      1_555  .     -4_556  N
  O3        P1        O3              107.90(26)      1_555  .     -4_556  N
  Ca1       O1        Ca1              87.85(18)      1_555  .     -2_665  N
  Ca1       O1        P1              133.08(12)      1_555  .      1_555  N
  Ca1       O1        P1              133.06(12)     -2_665  .      1_555  N
  Ca1       O2        Ca1              89.13(20)      2_555  .     -1_665  N
  Ca1       O2        Ca2             114.73(13)      2_555  .      3_665  N
  Ca1       O2        P1              104.99(17)      2_555  .      1_555  N
  Ca1       O2        Ca2             114.75(13)     -1_665  .      3_665  N
  Ca1       O2        P1              104.99(17)     -1_665  .      1_555  N
  Ca2       O2        P1              122.74(29)      3_665  .      1_555  N
  Ca1       O3        Ca2              96.63(10)     -1_665  .      1_555  N
  Ca1       O3        Ca2             103.10(11)     -1_665  .      6_554  N
  Ca1       O3        P1               90.70(15)     -1_665  .      1_555  N
  Ca2       O3        Ca2             119.41(14)      1_555  .      6_554  N
  Ca2       O3        P1               96.10(15)      1_555  .      1_555  N
  Ca2       O3        P1              139.38(18)      6_554  .      1_555  N
  Ca2       F1        Ca2                  120.0      1_555  .      3_555  N
  Ca2       F1        Ca2                  120.0      1_555  .      5_555  N
  Ca2       F1        Cl1                   90.0      1_555  .      1_555  N
  Ca2       F1        Cl1                   90.0      1_555  .      2_554  N
  Ca2       F1        Cl1                   90.0      1_555  .     -1_556  N
  Ca2       F1        Cl1                   90.0      1_555  .     -2_556  N
  Ca2       F1        Ca2                  120.0      3_555  .      5_555  N
  Ca2       F1        Cl1                   90.0      3_555  .      1_555  N
  Ca2       F1        Cl1                   90.0      3_555  .      2_554  N
  Ca2       F1        Cl1                   90.0      3_555  .     -1_556  N
  Ca2       F1        Cl1                   90.0      3_555  .     -2_556  N
  Ca2       F1        Cl1                   90.0      5_555  .      1_555  N
  Ca2       F1        Cl1                   90.0      5_555  .      2_554  N
  Ca2       F1        Cl1                   90.0      5_555  .     -1_556  N
  Ca2       F1        Cl1                   90.0      5_555  .     -2_556  N
  Cl1       F1        Cl1                  180.0      1_555  .      2_554  N
  Cl1       F1        Cl1                    0.0      1_555  .     -1_556  N
  Cl1       F1        Cl1                  180.0      1_555  .     -2_556  N
  Cl1       F1        Cl1               179.9657      2_554  .     -1_556  N
  Cl1       F1        Cl1                    0.0      2_554  .     -2_556  N
  Cl1       F1        Cl1                179.972     -1_556  .     -2_556  N
  Ca2       Cl1       Ca2             87.761(32)      1_555  .      2_555  N
  Ca2       Cl1       Ca2             100.31(11)      1_555  .      3_555  N
  Ca2       Cl1       Ca2             167.28(15)      1_555  .      4_555  N
  Ca2       Cl1       Ca2             100.31(11)      1_555  .      5_555  N
  Ca2       Cl1       Ca2             87.761(32)      1_555  .      6_555  N
  Ca2       Cl1       F1                62.44(9)      1_555  .      1_555  N
  Ca2       Cl1       F1               117.56(9)      1_555  .      2_555  N
  Ca2       Cl1       Cl1              117.56(9)      1_555  .     -1_556  N
  Ca2       Cl1       Cl1               62.44(9)      1_555  .     -2_556  N
  Ca2       Cl1       Ca2             87.761(32)      2_555  .      3_555  N
  Ca2       Cl1       Ca2              82.70(10)      2_555  .      4_555  N
  Ca2       Cl1       Ca2             167.28(15)      2_555  .      5_555  N
  Ca2       Cl1       Ca2              82.70(10)      2_555  .      6_555  N
  Ca2       Cl1       F1               130.28(6)      2_555  .      1_555  N
  Ca2       Cl1       F1                49.72(6)      2_555  .      2_555  N
  Ca2       Cl1       Cl1               49.72(6)      2_555  .     -1_556  N
  Ca2       Cl1       Cl1              130.28(6)      2_555  .     -2_556  N
  Ca2       Cl1       Ca2             87.761(32)      3_555  .      4_555  N
  Ca2       Cl1       Ca2             100.31(11)      3_555  .      5_555  N
  Ca2       Cl1       Ca2             167.28(15)      3_555  .      6_555  N
  Ca2       Cl1       F1                62.44(9)      3_555  .      1_555  N
  Ca2       Cl1       F1               117.56(9)      3_555  .      2_555  N
  Ca2       Cl1       Cl1              117.56(9)      3_555  .     -1_556  N
  Ca2       Cl1       Cl1               62.44(9)      3_555  .     -2_556  N
  Ca2       Cl1       Ca2             87.761(32)      4_555  .      5_555  N
  Ca2       Cl1       Ca2              82.70(10)      4_555  .      6_555  N
  Ca2       Cl1       F1               130.28(6)      4_555  .      1_555  N
  Ca2       Cl1       F1                49.72(6)      4_555  .      2_555  N
  Ca2       Cl1       Cl1               49.72(6)      4_555  .     -1_556  N
  Ca2       Cl1       Cl1              130.28(6)      4_555  .     -2_556  N
  Ca2       Cl1       Ca2             87.761(32)      5_555  .      6_555  N
  Ca2       Cl1       F1                62.44(9)      5_555  .      1_555  N
  Ca2       Cl1       F1               117.56(9)      5_555  .      2_555  N
  Ca2       Cl1       Cl1              117.56(9)      5_555  .     -1_556  N
  Ca2       Cl1       Cl1               62.44(9)      5_555  .     -2_556  N
  Ca2       Cl1       F1               130.28(6)      6_555  .      1_555  N
  Ca2       Cl1       F1                49.72(6)      6_555  .      2_555  N
  Ca2       Cl1       Cl1               49.72(6)      6_555  .     -1_556  N
  Ca2       Cl1       Cl1              130.28(6)      6_555  .     -2_556  N
  F1        Cl1       F1                   180.0      1_555  .      2_555  N
  F1        Cl1       Cl1                179.944      1_555  .     -1_556  N
  F1        Cl1       Cl1                    0.0      1_555  .     -2_556  N
  F1        Cl1       Cl1                 0.0343      2_555  .     -1_556  N
  F1        Cl1       Cl1               179.9802      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          0.172    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         1.828    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              0.0515
_pd_proc_ls_prof_wR_factor             0.0706
_pd_proc_ls_prof_wR_expected           0.0707
_refine_ls_R_Fsqd_factor               0.09075

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  4 terms.
 Shifted Chebyshev function of 1st kind
      1:    151.666     2:   -152.487     3:    74.8264     4:   -25.7519    
;

_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)   =   17.624 #2(GV)   =  -34.657 #3(GW)   =   27.126
 #4(LX)   =    1.691 #5(LY)   =   11.163 #6(trns) =    0.000
 #7(asym) =   0.0000 #8(shft) =   0.0000 #9(GP)   =    0.000
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff 0.00100
_pd_proc_info_datetime                 2010-01-22T10:58:22
_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              4.99185
_pd_proc_2theta_range_max              124.98184
_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
  930.0     0.0         454.23114   .
  933.0     0.0         454.10202   .
  967.0     0.0         453.97305   .
  936.0     0.0         453.84402   .
  940.0     0.0         453.71500   .
  917.0     0.0         453.58612   .
  941.0     0.0         453.45715   .
  964.0     0.0         453.32825   .
  930.0     0.0         453.19937   .
  949.0     0.0         453.07056   .
  951.0     0.0         452.94177   .
  952.0     0.0         452.81296   .
  916.0     0.0         452.68423   .
  922.0     0.0         452.55548   .
  930.0     0.0         452.42679   .
  902.0     0.0         452.29813   .
  942.0     0.0         452.16946   .
  899.0     0.0         452.04083   .
  930.0     0.0         451.91229   .
  906.0     0.0         451.78372   .
  978.0     0.0         451.65518   .
  931.0     0.0         451.52670   .
  950.0     0.0         451.39822   .
  988.0     0.0         451.26978   .
  936.0     0.0         451.14142   .
  934.0     0.0         451.01303   .
  924.0     0.0         450.88461   .
  913.0     0.0         450.75635   .
  962.0     0.0         450.62805   .
  916.0     0.0         450.49976   .
  937.0     0.0         450.37152   .
  927.0     0.0         450.24332   .
  889.0     0.0         450.11514   .
  927.0     0.0         449.98697   .
  949.0     0.0         449.85889   .
  924.0     0.0         449.73074   .
  971.0     0.0         449.60266   .
  1003.0    0.0         449.47464   .
  1013.0    0.0         449.34665   .
  924.0     0.0         449.21866   .
  938.0     0.0         449.09070   .
  980.0     0.0         448.96277   .
  944.0     0.0         448.83487   .
  931.0     0.0         448.70700   .
  912.0     0.0         448.57916   .
  930.0     0.0         448.45132   .
  933.0     0.0         448.32352   .
  940.0     0.0         448.19580   .
  933.0     0.0         448.06802   .
  1010.0    0.0         447.94034   .
  941.0     0.0         447.81271   .
  919.0     0.0         447.68506   .
  966.0     0.0         447.55740   .
  916.0     0.0         447.42987   .
  907.0     0.0         447.30228   .
  929.0     0.0         447.17474   .
  943.0     0.0         447.04727   .
  937.0     0.0         446.91980   .
  947.0     0.0         446.79233   .
  914.0     0.0         446.66495   .
  973.0     0.0         446.53754   .
  969.0     0.0         446.41016   .
  968.0     0.0         446.28284   .
  954.0     0.0         446.15558   .
  918.0     0.0         446.02829   .
  958.0     0.0         445.90100   .
  935.0     0.0         445.77380   .
  923.0     0.0         445.64664   .
  977.0     0.0         445.51944   .
  976.0     0.0         445.39233   .
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  64.0      0.01562     52.88057    54.48614
  58.0      0.01724     52.86908    54.47010
  51.0      0.01961     52.85759    54.45523
  48.0      0.02083     52.84608    54.44147
  66.0      0.01515     52.83456    54.42883
  57.0      0.01754     52.82304    54.41724
  51.0      0.01961     52.81151    54.40676
  54.0      0.01852     52.79997    54.39731
  57.0      0.01754     52.78842    54.38890
  62.0      0.01613     52.77687    54.38154
  55.0      0.01818     52.76531    54.38710
  47.0      0.02128     52.75373    54.38185
  64.0      0.01562     52.74215    54.37764
  55.0      0.01818     52.73056    54.37449
  51.0      0.01961     52.71897    54.37240
  60.0      0.01667     52.70736    54.37138
  56.0      0.01786     52.69575    54.37143
  52.0      0.01923     52.68413    54.36112
  51.0      0.01961     52.67249    54.36349
  50.0      0.02000     52.66085    54.36705
  62.0      0.01613     52.64920    54.37180
  53.0      0.01887     52.63754    54.37779
  68.0      0.01471     52.62588    54.38509
  63.0      0.01587     52.61420    54.39373
  51.0      0.01961     52.60254    54.40378
  61.0      0.01639     52.59084    54.41529
  49.0      0.02041     52.57914    54.42836
  54.0      0.01852     52.56744    54.44304
  58.0      0.01724     52.55571    54.45942
  54.0      0.01852     52.54399    54.47762
  63.0      0.01587     52.53225    54.49771
  55.0      0.01818     52.52052    54.51983
  69.0      0.01449     52.50877    54.54406
  65.0      0.01538     52.49701    54.57058
  55.0      0.01818     52.48525    54.59948
  69.0      0.01449     52.47347    54.63095
  67.0      0.01493     52.46169    54.66507
  71.0      0.01408     52.44990    54.70205
  57.0      0.01754     52.43810    54.74203
  60.0      0.01667     52.42630    54.78518
  64.0      0.01562     52.41447    54.83167
  56.0      0.01786     52.40265    54.88165
  55.0      0.01818     52.39082    54.93529
  60.0      0.01667     52.37897    54.99274
  55.0      0.01818     52.36712    55.05415
  43.0      0.02326     52.35526    55.11961
  58.0      0.01724     52.34340    55.19343
  66.0      0.01515     52.33151    55.26728
  58.0      0.01724     52.31963    55.34529
  64.0      0.01562     52.30774    55.42741
  64.0      0.01562     52.29584    55.51347
  60.0      0.01667     52.28392    55.60316
  64.0      0.01562     52.27201    55.69619
  73.0      0.01370     52.26007    55.79219
  67.0      0.01493     52.24814    55.89075
  67.0      0.01493     52.23619    55.99155
  65.0      0.01538     52.22425    56.09438
  68.0      0.01471     52.21229    56.19926
  49.0      0.02041     52.20031    56.30651
  61.0      0.01639     52.18834    56.41677
  58.0      0.01724     52.17635    56.53109
  58.0      0.01724     52.16435    56.65076
  74.0      0.01351     52.15234    56.77736
  63.0      0.01587     52.14034    56.91259
  67.0      0.01493     52.12831    57.05837
  54.0      0.01852     52.11628    57.21653
  55.0      0.01818     52.10425    57.38905
  50.0      0.02000     52.09220    57.57774
  60.0      0.01667     52.08014    57.78456
  67.0      0.01493     52.06807    58.01138
  67.0      0.01493     52.05601    58.26005
  60.0      0.01667     52.04392    58.53248
  54.0      0.01852     52.03183    58.83057
  68.0      0.01471     52.01974    59.15620
  62.0      0.01613     52.00763    59.51122
  64.0      0.01562     51.99551    59.89742
  55.0      0.01818     51.98339    60.31641
  61.0      0.01639     51.97126    60.76961
  59.0      0.01695     51.95911    61.25821
  66.0      0.01515     51.94696    61.78298
  64.0      0.01562     51.93480    62.34437
  70.0      0.01429     51.92264    62.94252
  73.0      0.01370     51.91046    63.57729
  59.0      0.01695     51.89828    64.24857
  62.0      0.01613     51.88609    64.95653
  70.0      0.01429     51.87389    65.70193
  58.0      0.01724     51.86168    66.48654
  52.0      0.01923     51.84945    67.31317
  58.0      0.01724     51.83723    68.18590
  66.0      0.01515     51.82499    69.10955
  76.0      0.01316     51.81274    70.08969
  70.0      0.01429     51.80050    71.13139
  71.0      0.01408     51.78823    72.23901
  75.0      0.01333     51.77596    73.41489
  73.0      0.01370     51.76368    74.65872
  85.0      0.01176     51.75139    75.96667
  80.0      0.01250     51.73910    77.33018
  83.0      0.01205     51.72678    78.73536
  75.0      0.01333     51.71447    80.16191
  83.0      0.01205     51.70216    81.58276
  77.0      0.01299     51.68983    82.96368
  89.0      0.01124     51.67748    84.26154
  74.0      0.01351     51.66513    85.43535
  77.0      0.01299     51.65277    86.43463
  95.0      0.01053     51.64041    87.21305
  77.0      0.01299     51.62803    87.73034
  91.0      0.01099     51.61565    87.95712
  77.0      0.01299     51.60326    87.87859
  92.0      0.01087     51.59085    87.49651
  80.0      0.01250     51.57845    86.82899
  71.0      0.01408     51.56603    85.90808
  106.0     0.00943     51.55360    84.77570
  88.0      0.01136     51.54116    83.47877
  70.0      0.01429     51.52872    82.06525
  79.0      0.01266     51.51627    80.58011
  66.0      0.01515     51.50381    79.06310
  74.0      0.01351     51.49134    77.54766
  67.0      0.01493     51.47886    76.06039
  61.0      0.01639     51.46637    74.62162
  65.0      0.01538     51.45387    73.24604
  73.0      0.01370     51.44137    71.94360
  75.0      0.01333     51.42885    70.72036
  75.0      0.01333     51.41632    69.57928
  60.0      0.01667     51.40380    68.52103
  61.0      0.01639     51.39126    67.54443
  67.0      0.01493     51.37871    66.64691
  72.0      0.01389     51.36614    65.82510
  77.0      0.01299     51.35359    65.07510
  64.0      0.01562     51.34101    64.39270
  59.0      0.01695     51.32843    63.77376
  67.0      0.01493     51.31583    63.21444
  58.0      0.01724     51.30324    62.71124
  67.0      0.01493     51.29062    62.26120
  60.0      0.01667     51.27800    61.86182
  55.0      0.01818     51.26537    61.51111
  54.0      0.01852     51.25274    61.20739
  74.0      0.01351     51.24009    60.94934
  65.0      0.01538     51.22743    60.73587
  63.0      0.01587     51.21478    60.56614
  56.0      0.01786     51.20210    60.43941
  60.0      0.01667     51.18942    60.35513
  61.0      0.01639     51.17673    60.31286
  67.0      0.01493     51.16404    60.31226
  59.0      0.01695     51.15133    60.35319
  60.0      0.01667     51.13861    60.43542
  79.0      0.01266     51.12589    60.55897
  76.0      0.01316     51.11315    60.72365
  66.0      0.01515     51.10040    60.92931
  60.0      0.01667     51.08765    61.17557
  66.0      0.01515     51.07490    61.46179
  47.0      0.02128     51.06212    61.78683
  59.0      0.01695     51.04935    62.14901
  58.0      0.01724     51.03657    62.54571
  72.0      0.01389     51.02377    62.97317
  65.0      0.01538     51.01096    63.42625
  53.0      0.01887     50.99814    63.89798
  72.0      0.01389     50.98533    64.37936
  78.0      0.01282     50.97250    64.85921
  68.0      0.01471     50.95966    65.32394
  74.0      0.01351     50.94682    65.75808
  69.0      0.01449     50.93395    66.14471
  61.0      0.01639     50.92109    66.46660
  67.0      0.01493     50.90821    66.70763
  76.0      0.01316     50.89533    66.85433
  88.0      0.01136     50.88243    66.89983
  64.0      0.01562     50.86953    66.83547
  68.0      0.01471     50.85662    66.66570
  76.0      0.01316     50.84370    66.39804
  71.0      0.01408     50.83078    66.04483
  72.0      0.01389     50.81783    65.62141
  61.0      0.01639     50.80490    65.14474
  66.0      0.01515     50.79194    64.63175
  59.0      0.01695     50.77897    64.09837
  56.0      0.01786     50.76600    63.55861
  65.0      0.01538     50.75302    63.02425
  74.0      0.01351     50.74003    62.50477
  69.0      0.01449     50.72703    62.00758
  56.0      0.01786     50.71402    61.53824
  72.0      0.01389     50.70100    61.10073
  69.0      0.01449     50.68797    60.70842
  58.0      0.01724     50.67493    60.34197
  62.0      0.01613     50.66190    60.01311
  70.0      0.01429     50.64885    59.72242
  76.0      0.01316     50.63577    59.47021
  60.0      0.01667     50.62271    59.25652
  56.0      0.01786     50.60963    59.08124
  55.0      0.01818     50.59655    58.94427
  63.0      0.01587     50.58344    58.84548
  61.0      0.01639     50.57034    58.78479
  58.0      0.01724     50.55723    58.76215
  51.0      0.01961     50.54410    58.77768
  72.0      0.01389     50.53097    58.83152
  55.0      0.01818     50.51782    58.92398
  69.0      0.01449     50.50467    59.05539
  64.0      0.01562     50.49150    59.22627
  56.0      0.01786     50.47834    59.43708
  53.0      0.01887     50.46516    59.68840
  65.0      0.01538     50.45197    59.98077
  70.0      0.01429     50.43877    60.31464
  55.0      0.01818     50.42558    60.69027
  65.0      0.01538     50.41236    61.10768
  62.0      0.01613     50.39913    61.56652
  65.0      0.01538     50.38591    62.06579
  67.0      0.01493     50.37267    62.60374
  63.0      0.01587     50.35941    63.17754
  67.0      0.01493     50.34615    63.78302
  59.0      0.01695     50.33288    64.41433
  80.0      0.01250     50.31961    65.06354
  71.0      0.01408     50.30632    65.72051
  72.0      0.01389     50.29303    66.37263
  61.0      0.01639     50.27972    67.00621
  68.0      0.01471     50.26641    67.60217
  66.0      0.01515     50.25308    68.14398
  76.0      0.01316     50.23975    68.61416
  73.0      0.01370     50.22641    68.99673
  70.0      0.01429     50.21306    69.26162
  70.0      0.01429     50.19971    69.44035
  73.0      0.01370     50.18634    69.51311
  74.0      0.01351     50.17297    69.48576
  66.0      0.01515     50.15957    69.37013
  61.0      0.01639     50.14618    69.18246
  79.0      0.01266     50.13278    68.94205
  69.0      0.01449     50.11936    68.66909
  63.0      0.01587     50.10594    68.38351
  65.0      0.01538     50.09251    68.10372
  68.0      0.01471     50.07907    67.84574
  71.0      0.01408     50.06562    67.62309
  73.0      0.01370     50.05216    67.44657
  75.0      0.01333     50.03869    67.32448
  71.0      0.01408     50.02522    67.26269
  74.0      0.01351     50.01173    67.26493
  76.0      0.01316     49.99825    67.33299
  66.0      0.01515     49.98474    67.46662
  70.0      0.01429     49.97122    67.66368
  80.0      0.01250     49.95771    67.91984
  90.0      0.01111     49.94418    68.22861
  60.0      0.01667     49.93063    68.58102
  72.0      0.01389     49.91708    68.96532
  83.0      0.01205     49.90353    69.36717
  75.0      0.01333     49.88996    69.76950
  83.0      0.01205     49.87638    70.15309
  65.0      0.01538     49.86280    70.49753
  75.0      0.01333     49.84920    70.78233
  70.0      0.01429     49.83560    70.98878
  79.0      0.01266     49.82198    71.10167
  59.0      0.01695     49.80837    71.11102
  72.0      0.01389     49.79474    71.01328
  72.0      0.01389     49.78109    70.81181
  86.0      0.01163     49.76744    70.51625
  75.0      0.01333     49.75379    70.14157
  68.0      0.01471     49.74012    69.70628
  70.0      0.01429     49.72644    69.23067
  68.0      0.01471     49.71276    68.73518
  78.0      0.01282     49.69906    68.23906
  86.0      0.01163     49.68535    67.75951
  66.0      0.01515     49.67164    67.31154
  63.0      0.01587     49.65792    66.90797
  70.0      0.01429     49.64419    66.55792
  71.0      0.01408     49.63044    66.27002
  74.0      0.01351     49.61671    66.05042
  62.0      0.01613     49.60294    65.90386
  75.0      0.01333     49.58917    65.83400
  59.0      0.01695     49.57539    65.84331
  69.0      0.01449     49.56161    65.93350
  74.0      0.01351     49.54781    66.10533
  69.0      0.01449     49.53400    66.35880
  63.0      0.01587     49.52020    66.69303
  69.0      0.01449     49.50637    67.10601
  62.0      0.01613     49.49253    67.59456
  66.0      0.01515     49.47869    68.15392
  58.0      0.01724     49.46484    68.77736
  76.0      0.01316     49.45098    69.45583
  65.0      0.01538     49.43710    70.17738
  81.0      0.01235     49.42323    70.92684
  73.0      0.01370     49.40935    71.68542
  81.0      0.01235     49.39545    72.43056
  64.0      0.01562     49.38154    73.13630
  71.0      0.01408     49.36763    73.77415
  73.0      0.01370     49.35370    74.31438
  85.0      0.01176     49.33977    74.72825
  66.0      0.01515     49.32582    74.99036
  78.0      0.01282     49.31187    75.08131
  66.0      0.01515     49.29791    74.98971
  77.0      0.01299     49.28393    74.71358
  79.0      0.01266     49.26996    74.26054
  66.0      0.01515     49.25597    73.64657
  75.0      0.01333     49.24197    72.89425
  75.0      0.01333     49.22795    72.03006
  72.0      0.01389     49.21395    71.08202
  72.0      0.01389     49.19992    70.07733
  70.0      0.01429     49.18588    69.04086
  70.0      0.01429     49.17184    67.99418
  68.0      0.01471     49.15778    66.95510
  85.0      0.01176     49.14372    65.93772
  75.0      0.01333     49.12964    64.95274
  46.0      0.02174     49.11557    64.00792
  62.0      0.01613     49.10147    63.10847
  66.0      0.01515     49.08737    62.25765
  76.0      0.01316     49.07325    61.45710
  79.0      0.01266     49.05914    60.70732
  68.0      0.01471     49.04501    60.00777
  64.0      0.01562     49.03087    59.35733
  61.0      0.01639     49.01673    58.75435
  69.0      0.01449     49.00257    58.19677
  63.0      0.01587     48.98840    57.68238
  61.0      0.01639     48.97422    57.20871
  66.0      0.01515     48.96004    56.77330
  57.0      0.01754     48.94585    56.37362
  59.0      0.01695     48.93164    56.00713
  59.0      0.01695     48.91744    55.67141
  68.0      0.01471     48.90321    55.36401
  49.0      0.02041     48.88897    55.08270
  47.0      0.02128     48.87473    54.82528
  55.0      0.01818     48.86049    54.58974
  47.0      0.02128     48.84623    54.37414
  54.0      0.01852     48.83196    54.17672
  67.0      0.01493     48.81769    53.99588
  40.0      0.02500     48.80340    53.83010
  52.0      0.01923     48.78910    53.67806
  48.0      0.02083     48.77479    53.53853
  65.0      0.01538     48.76048    53.41046
  58.0      0.01724     48.74615    53.29283
  52.0      0.01923     48.73182    53.18478
  53.0      0.01887     48.71747    53.08555
  56.0      0.01786     48.70312    52.99450
  58.0      0.01724     48.68876    52.91098
  64.0      0.01562     48.67438    52.83451
  65.0      0.01538     48.66001    52.75250
  52.0      0.01923     48.64561    52.68886
  60.0      0.01667     48.63121    52.63110
  58.0      0.01724     48.61680    52.57891
  57.0      0.01754     48.60239    52.53208
  62.0      0.01613     48.58796    52.49033
  65.0      0.01538     48.57352    52.45353
  47.0      0.02128     48.55907    52.42155
  62.0      0.01613     48.54462    52.39426
  58.0      0.01724     48.53016    52.37156
  59.0      0.01695     48.51567    52.35340
  53.0      0.01887     48.50120    52.33977
  59.0      0.01695     48.48670    52.33061
  53.0      0.01887     48.47219    52.32596
  57.0      0.01754     48.45768    52.32584
  56.0      0.01786     48.44316    52.33030
  46.0      0.02174     48.42862    52.33942
  53.0      0.01887     48.41408    52.35329
  60.0      0.01667     48.39954    52.37210
  54.0      0.01852     48.38497    52.39594
  69.0      0.01449     48.37041    52.42504
  58.0      0.01724     48.35582    52.45960
  60.0      0.01667     48.34124    52.49990
  75.0      0.01333     48.32664    52.54625
  66.0      0.01515     48.31203    52.59900
  68.0      0.01471     48.29742    52.65857
  52.0      0.01923     48.28279    52.72538
  58.0      0.01724     48.26815    52.80001
  52.0      0.01923     48.25350    52.88301
  58.0     .            .           .
_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  210.524    207.564    180.00   8.33846   8.79
   0   1   1 o  287.921    250.896     0.00    5.25741  10.16
   1   1   0 o  51.794      6.449     180.00   4.81421   0.77
   0   2   0 o  231.777    51.289     180.00   4.16923   2.45
   1   1   1 o  253.657    198.638     0.00    3.92403   4.86
   0   2   1 o  425.482    485.116     0.00    3.55052   6.58
   0   0   2 o  10897.709  10959.905  180.00   3.38668  26.60
   1   2   0 o  1551.918   1731.278   180.00   3.15164   9.42
   2   1   0 o   1.586      2.741     180.00   3.15164   0.06
   0   1   2 o   1.978      1.311     180.00   3.13776   0.16
   1   2   1 o  8649.325   8855.002   180.00   2.85746  84.85
   2   1   1 o  4369.751   4474.089   180.00   2.85746  43.04
   0   3   0 o  21819.467  22074.820   0.00    2.77949 100.00
   1   1   2 o  10306.611  10436.953   0.00    2.76995  98.59
   0   2   2 o  1749.320   1622.735   180.00   2.62870  14.24
   0   3   1 o  911.148    660.677     0.00    2.57140   6.86
   2   2   0 o  460.845    293.508     0.00    2.40711   1.57
   1   3   0 o  504.648    482.334    180.00   2.31267   1.46
   3   1   0 o  7800.643   7452.074    0.00    2.31267  22.88
   1   2   2 o  187.589    176.202    180.00   2.30717   1.05
   2   1   2 o  2181.750   2039.381    0.00    2.30717  13.10
   2   2   1 o  86.460     73.364     180.00   2.26814   0.52
   0   1   3 o  22.444     18.163      0.00    2.17931   0.11
   1   3   1 o  87.458     84.136     180.00   2.18862   0.42
   3   1   1 o  1720.175   1645.946    0.00    2.18862   9.37
   0   3   2 o  1534.182   1298.036    0.00    2.14854   7.81
   0   4   0 o  850.010    594.038     0.00    2.08461   2.11
   1   1   3 o  1865.817   1594.588    0.00    2.04415   8.76
   0   4   1 o  124.537    114.923     0.00    1.99239   0.57
   0   2   3 o  699.039    667.149     0.00    1.98536   3.02
   2   2   2 o  11913.855  11695.648   0.00    1.96201  51.03
   2   3   0 o  140.520    133.689     0.00    1.91297   0.30
   3   2   0 o  3369.601   3218.176   180.00   1.91297   6.56
   3   1   2 o  692.462    661.513    180.00   1.90986   2.73
   1   3   2 o  1569.077   1498.606   180.00   1.90986   6.22
   3   2   1 o  3717.170   3679.986    0.00    1.84096  13.61
   2   3   1 o  2352.121   2328.666    0.00    1.84096   8.59
   1   2   3 o  5996.752   5785.980    0.00    1.83541  22.44
   2   1   3 o  3576.673   3450.365    0.00    1.83541  13.45
   1   4   0 o  7553.258   7118.393    0.00    1.81960  13.27
   4   1   0 o  3487.073   3280.545    0.00    1.81960   6.30
   0   4   2 o  2445.769   2487.780   180.00   1.77526   8.47
   4   1   1 o   7.184      8.273      0.00    1.75730   0.03
   1   4   1 o  -0.027      0.008     180.00   1.75730   0.00
   0   3   3 o  487.089    587.319    180.00   1.75247   1.60
   0   0   4 o  31752.686  33283.129   0.00    1.69334  16.81
   0   5   0 o  69.506     70.868      0.00    1.66769   0.12
   3   2   2 o  102.459    106.376     0.00    1.66562   0.31
   2   3   2 o  1595.880   1655.069   180.00   1.66562   4.65
   0   1   4 o  494.251    500.185    180.00   1.65947   1.46
   2   2   3 o  106.750    97.886     180.00   1.64676   0.28
   0   5   1 o  1006.013   1044.746    0.00    1.61933   2.64
   1   3   3 o  1516.573   1503.017   180.00   1.61555   4.12
   3   1   3 o  1197.488   1186.461   180.00   1.61555   3.35
   3   3   0 o  1282.037   1177.276    0.00    1.60474   1.72
   4   1   2 o  681.184    609.057     0.00    1.60290   1.87
   1   4   2 o  892.847    797.492     0.00    1.60290   2.47
   1   1   4 o  25.786     26.665      0.00    1.59741   0.07
   0   2   4 o  21.200     50.095     180.00   1.56888   0.09
   2   4   0 o  29.051     37.829     180.00   1.57582   0.06
   4   2   0 o  2596.773   3084.910   180.00   1.57582   3.32
   3   3   1 o  1093.669   1330.540    0.00    1.56151   2.79
   2   4   1 o  854.834    853.782    180.00   1.53483   2.03
   4   2   1 o  793.353    792.347    180.00   1.53483   1.94
   0   4   3 o   1.715      1.512     180.00   1.53161   0.01
   1   5   0 o  1352.861   1332.842   180.00   1.49763   1.55
   5   1   0 o   7.138      6.936      0.00    1.49763   0.02
   0   5   2 o  2523.429   2524.666   180.00   1.49613   5.78
   1   2   4 o  689.285    675.050    180.00   1.49167   1.69
   2   1   4 o  1506.342   1476.898   180.00   1.49167   3.49
   1   5   1 o  4175.271   4042.791   180.00   1.46231   9.01
   5   1   1 o  762.203    737.468    180.00   1.46231   1.68
   2   3   3 o  2258.247   2201.080   180.00   1.45953   4.91
   3   2   3 o  218.882    212.470    180.00   1.45953   0.55
   3   3   2 o  1873.338   1739.874    0.00    1.45018   4.08
   0   3   4 o  4145.432   4046.320    0.00    1.44611   9.23
   2   4   2 o  1819.321   1918.907    0.00    1.42873   3.67
   4   2   2 o  767.078    810.201     0.00    1.42873   1.59
   4   1   3 o  173.274    302.094    180.00   1.41677   0.36
   1   4   3 o   5.493      9.223     180.00   1.41677   0.01
   0   6   0 o -38.036     455.243     0.00    1.38974   0.00
   2   2   4 o  -2.021      1.576     180.00   1.38497   0.00
   3   4   0 o  215.154    263.116    180.00   1.37083   0.19
   4   3   0 o  970.052    1197.052    0.00    1.37083   0.92
   1   5   2 o  1479.953   1851.870    0.00    1.36969   2.78
   5   1   2 o  12.000     14.894     180.00   1.36969   0.02
   3   1   4 o  51.021     64.864      0.00    1.36626   0.09
   1   3   4 o  27.793     36.705     180.00   1.36626   0.06
   0   6   1 o  36.807     89.496      0.00    1.36138   0.09
   4   3   1 o  81.102     95.390     180.00   1.34359   0.14
   3   4   1 o  1195.584   1413.127    0.00    1.34359   2.13
   0   5   3 o  79.824     97.244      0.00    1.34143   0.14
   0   1   5 o  53.361     66.347      0.00    1.33714   0.10
   2   5   0 o  3772.701   4412.375    0.00    1.33522   3.32
   5   2   0 o  1826.007   2134.537    0.00    1.33522   1.60
   0   4   4 o  76.800     129.820     0.00    1.31435   0.16
   2   5   1 o  852.270    890.525    180.00   1.31001   1.47
   5   2   1 o  98.765     103.452    180.00   1.31001   0.18
   3   3   3 o  95.741     87.793     180.00   1.30801   0.19
   1   1   5 o  206.204    193.304     0.00    1.30403   0.35
   4   2   3 o  1732.278   1725.280    0.00    1.29221   2.87
   2   4   3 o  674.400    671.677     0.00    1.29221   1.12
   0   2   5 o  329.782    374.104     0.00    1.28837   0.56
   0   6   2 o  1709.245   1518.866    0.00    1.28570   2.89
   1   6   0 o  947.054    906.664    180.00   1.27160   0.74
   6   1   0 o  610.260    583.199    180.00   1.27160   0.49
   3   4   2 o   0.276      0.000     180.00   1.27069   0.01
   4   3   2 o  3104.635   2975.381   180.00   1.27069   4.92
   2   3   4 o  47.058     41.315      0.00    1.26795   0.08
   3   2   4 o  1280.582   1132.842   180.00   1.26795   2.09
   6   1   1 o  417.053    337.400    180.00   1.24977   0.62
   1   6   1 o  112.823    90.322     180.00   1.24977   0.18
   5   1   3 o  247.766    203.228     0.00    1.24803   0.42
   1   5   3 o  2904.255   2423.780    0.00    1.24803   4.52
   1   2   5 o  2481.556   2172.776   180.00   1.24457   3.98
   2   1   5 o  1054.262   922.281    180.00   1.24457   1.70
   2   5   2 o  781.153    758.771     0.00    1.24217   1.25
   5   2   2 o  5362.785   5216.178    0.00    1.24217   8.16
   4   1   4 o  1741.369   1539.768    0.00    1.23961   2.74
   1   4   4 o  1952.835   1729.644    0.00    1.23961   3.03
   0   3   5 o  167.674    98.313      0.00    1.21774   0.25
   4   4   0 o  4855.190   3577.604    0.00    1.20355   3.51
   0   7   0 o  112.862    75.588      0.00    1.19121   0.08
   3   5   0 o  21.933     15.548     180.00   1.19121   0.01
   5   3   0 o  1386.437   947.295     0.00    1.19121   0.97
   6   1   2 o  1171.301   880.228     0.00    1.19045   1.62
   1   6   2 o   3.462      2.533      0.00    1.19045   0.01
   0   5   4 o  222.152    161.200     0.00    1.18820   0.32
   4   4   1 o  965.158    871.490    180.00   1.18499   1.31
   0   6   3 o  609.856    547.329    180.00   1.18351   0.86
   2   2   5 o  160.787    99.557     180.00   1.18056   0.23
   3   5   1 o  76.087     56.257     180.00   1.17320   0.10
   5   3   1 o  76.312     56.637      0.00    1.17320   0.10
   0   7   1 o  15.616     11.028      0.00    1.17320   0.02
   3   4   3 o  2597.126   2256.492   180.00   1.17176   3.53
   4   3   3 o  20.283     17.715     180.00   1.17176   0.03
   3   1   5 o  533.563    461.632     0.00    1.16890   0.76
   1   3   5 o  101.598    89.145     180.00   1.16890   0.13
   3   3   4 o  699.272    483.158     0.00    1.16479   0.96
   2   6   0 o  83.489     66.640     180.00   1.15634   0.05
   6   2   0 o  286.335    224.143    180.00   1.15634   0.20
   2   4   4 o  1602.805   1384.980   180.00   1.15358   2.20
   4   2   4 o  2038.919   1761.308   180.00   1.15358   2.80
   2   5   3 o  1280.952   983.292     0.00    1.14929   1.71
   5   2   3 o  88.045     66.211      0.00    1.14929   0.13
   2   6   1 o  294.906    121.189     0.00    1.13985   0.37
   6   2   1 o   1.242      0.001     180.00   1.13985   0.00
   0   4   5 o  219.169    81.775      0.00    1.13590   0.29
   4   4   2 o  147.556    58.989     180.00   1.13407   0.19
   0   0   6 o  8135.005   7358.004   180.00   1.12889   1.83
   1   5   4 o  2174.105   1922.122   180.00   1.12183   2.87
   5   1   4 o  154.023    134.817    180.00   1.12183   0.22
   3   5   2 o  430.425    400.463    180.00   1.12372   0.55
   0   7   2 o  1180.725   1097.912   180.00   1.12372   1.53
   5   3   2 o  2064.114   1918.161   180.00   1.12372   2.70
   0   1   6 o  368.648    265.372    180.00   1.11869   0.51
   1   6   3 o  42.542     34.124     180.00   1.10796   0.05
   6   1   3 o  316.506    255.730     0.00    1.10796   0.39
   3   2   5 o  2085.366   1767.342    0.00    1.10554   2.73
   2   3   5 o  598.496    506.195     0.00    1.10554   0.79
   7   1   0 o  2936.173   2381.124    0.00    1.10446   1.89
   1   7   0 o  1852.179   1504.689    0.00    1.10446   1.18
   1   1   6 o  3105.885   2321.471    0.00    1.09908   4.09
   2   6   2 o  542.142    361.065    180.00   1.09431   0.66
   6   2   2 o  183.633    120.247     0.00    1.09431   0.23
   1   7   1 o  187.444    94.747     180.00   1.09006   0.23
   7   1   1 o  147.547    76.804      0.00    1.09006   0.18
   0   2   6 o  564.276    301.989    180.00   1.08966   0.72
   4   1   5 o   2.969      0.685     180.00   1.08661   0.00
   1   4   5 o  11.072      1.775     180.00   1.08661   0.01
   0   6   4 o  583.780    241.278     0.00    1.07427   0.70
   5   4   0 o  118.024    55.095     180.00   1.06763   0.07
   4   5   0 o  256.786    123.569     0.00    1.06763   0.15
   3   4   4 o  453.186    280.229    180.00   1.06546   0.55
   4   3   4 o  795.756    491.487     0.00    1.06546   0.96
   2   1   6 o  332.981    200.292    180.00   1.06277   0.42
   1   2   6 o   7.476      4.531     180.00   1.06277   0.01
   4   4   3 o  28.286     14.546      0.00    1.06208   0.04
   4   5   1 o  222.100    197.252    180.00   1.05461   0.27
   5   4   1 o  496.706    442.691     0.00    1.05461   0.59
   3   5   3 o  240.825    241.222     0.00    1.05356   0.29
   0   7   3 o  394.947    395.603    180.00   1.05356   0.48
   5   3   3 o  37.692     37.755     180.00   1.05356   0.05
   0   5   5 o  624.927    630.280     0.00    1.05148   0.76
   3   6   0 o  28.856     27.819     180.00   1.05055   0.02
   6   3   0 o  26.565     25.603     180.00   1.05055   0.02
   7   1   2 o  12.167     11.281     180.00   1.05003   0.02
   1   7   2 o  1028.656   958.793     0.00    1.05003   1.25
   2   5   4 o  1057.111   1014.801    0.00    1.04848   1.31
   5   2   4 o  26.022     24.798      0.00    1.04848   0.04
   0   3   6 o  131.862    102.223    180.00   1.04592   0.17
   0   8   0 o  2094.423   2084.966    0.00    1.04231   1.27
   6   3   1 o  357.201    374.862     0.00    1.03813   0.44
   3   6   1 o  2181.542   2289.002    0.00    1.03813   2.67
   3   3   5 o  606.319    678.269     0.00    1.03515   0.77
   4   2   5 o  295.871    224.983    180.00   1.02726   0.37
   2   4   5 o  289.906    223.014    180.00   1.02726   0.35
   0   8   1 o   1.512      1.358      0.00    1.03018   0.00
   6   2   3 o   4.878      5.105      0.00    1.02921   0.01
   2   6   3 o  81.558     85.024      0.00    1.02921   0.09
   2   2   6 o  1487.151   1368.180    0.00    1.02208   1.89
   7   2   0 o  581.985    587.576    180.00   1.01870   0.36
   2   7   0 o  174.318    176.049    180.00   1.01870   0.11
   5   4   2 o   3.918      3.898     180.00   1.01823   0.01
   4   5   2 o   3.958      3.941      0.00    1.01823   0.01
   1   6   4 o  392.636    411.350    180.00   1.01682   0.49
   6   1   4 o  1041.171   1090.548   180.00   1.01682   1.29
   1   3   6 o  112.245    136.935    180.00   1.01448   0.16
   3   1   6 o  1322.568   1574.173   180.00   1.01448   1.66
   2   7   1 o  216.066    198.980     0.00    1.00738   0.27
   7   2   1 o  158.412    145.994     0.00    1.00738   0.20
   5   1   5 o  305.622    309.369    180.00   1.00465   0.39
   1   5   5 o  1553.046   1571.722   180.00   1.00465   1.96
   6   3   2 o  1613.351   1686.869    0.00    1.00338   2.01
   3   6   2 o  2455.091   2565.806    0.00    1.00338   3.03
   0   8   2 o  1663.318   1877.259   180.00   0.99619   2.08
   0   4   6 o  668.025    809.753    180.00   0.99268   0.91
   1   7   3 o  31.458     39.361      0.00    0.99211   0.04
   7   1   3 o  503.664    613.625    180.00   0.99211   0.60
   4   4   4 o  1823.278   2104.738    0.00    0.98101   2.36
   8   1   0 o  185.960    226.236    180.00   0.97594   0.11
   1   8   0 o  327.504    398.484     0.00    0.97594   0.19
   2   7   2 o  35.796     42.582      0.00    0.97553   0.05
   7   2   2 o  40.794     48.976      0.00    0.97553   0.06
   5   3   4 o  332.225    378.536     0.00    0.97429   0.42
   0   7   4 o  54.796     62.356      0.00    0.97429   0.07
   3   5   4 o   3.867      4.471     180.00   0.97429   0.01
   2   3   6 o  521.374    567.274    180.00   0.97223   0.68
   3   2   6 o  21.012     22.679      0.00    0.97223   0.02
   0   6   5 o   8.142     11.758      0.00    0.97006   0.01
   8   1   1 o  23.356     51.449     180.00   0.96597   0.03
   1   8   1 o  69.802     168.243    180.00   0.96597   0.09
   4   5   3 o  79.695     108.780     0.00    0.96516   0.10
   5   4   3 o  71.831     97.267     180.00   0.96516   0.09
   3   4   5 o  224.487    304.383     0.00    0.96356   0.29
   4   3   5 o  43.256     57.783     180.00   0.96356   0.05
   5   5   0 o  770.788    1060.355    0.00    0.96284   0.48
   0   1   7 o   5.100     14.233     180.00   0.96117   0.01
   1   4   6 o  12.225     37.702      0.00    0.95928   0.02
   4   1   6 o  62.591     156.777     0.00    0.95928   0.09
   4   6   0 o  69.554     72.829      0.00    0.95649   0.04
   6   4   0 o  292.370    306.343    180.00   0.95649   0.18
   2   6   4 o   9.961     10.531     180.00   0.95493   0.02
   6   2   4 o  411.947    429.847    180.00   0.95493   0.54
   5   5   1 o  522.789    612.851    180.00   0.95326   0.66
   3   6   3 o  869.478    1113.059   180.00   0.95249   1.14
   6   3   3 o   5.173      7.400      0.00    0.95249   0.01
   5   2   5 o  33.745     40.409     180.00   0.95095   0.05
   2   5   5 o  236.604    279.860    180.00   0.95095   0.32
   1   1   7 o   6.938     21.318      0.00    0.94865   0.02
   4   6   1 o  23.205     19.625      0.00    0.94709   0.03
   6   4   1 o   1.660      1.380     180.00   0.94709   0.00
   0   8   3 o  41.205     29.608      0.00    0.94633   0.05
   0   2   7 o  -0.152      6.321      0.00    0.94257   0.00
   7   3   0 o  71.280     88.694      0.00    0.93815   0.05
   3   7   0 o  278.955    346.580    180.00   0.93815   0.18
   1   8   2 o   0.074      0.003     180.00   0.93778   0.00
   8   1   2 o  17.579     17.189     180.00   0.93778   0.02
   0   5   6 o  550.527    560.637    180.00   0.93485   0.76
   7   3   1 o  107.813    106.585     0.00    0.92928   0.15
   3   7   1 o  53.138     52.481      0.00    0.92928   0.08
   2   7   3 o  103.855    112.741    180.00   0.92856   0.15
   7   2   3 o  288.518    311.561    180.00   0.92856   0.38
   6   1   5 o  88.162     113.703    180.00   0.92714   0.12
   1   6   5 o  56.897     73.407     180.00   0.92714   0.08
   0   9   0 o  166.363    215.629     0.00    0.92650   0.12
   5   5   2 o  893.474    1120.379    0.00    0.92614   1.21
   3   3   6 o  444.404    426.302     0.00    0.92332   0.61
   7   1   4 o  1332.612   1480.569    0.00    0.92508   1.82
   1   7   4 o  296.141    330.581     0.00    0.92508   0.42
   1   2   7 o  727.353    802.331     0.00    0.92501   1.02
   2   1   7 o  526.587    581.501     0.00    0.92501   0.74
   6   4   2 o   0.201      0.067      0.00    0.92048   0.00
   4   6   2 o  13.808     10.062     180.00   0.92048   0.02
   0   9   1 o  282.796    313.818     0.00    0.91795   0.38
   2   4   6 o  40.942     48.904     180.00   0.91771   0.05
   4   2   6 o  88.626     106.406     0.00    0.91771   0.12
   0   3   7 o  129.236    58.054     180.00   0.91383   0.17
   8   2   0 o  682.058    513.854     0.00    0.90980   0.44
   2   8   0 o  849.333    632.160     0.00    0.90980   0.57
   3   7   2 o  11.314      5.818     180.00   0.90410   0.01
   7   3   2 o  133.175    59.774     180.00   0.90410   0.18
   5   4   4 o  201.229    115.116    180.00   0.90311   0.27
   4   5   4 o  114.172    64.361     180.00   0.90311   0.16
   2   8   1 o   0.418      0.037      0.00    0.90170   0.00
   8   2   1 o  240.069    187.781     0.00    0.90170   0.32
   1   5   6 o  30.842     24.131      0.00    0.90147   0.04
   5   1   6 o  244.428    192.351    180.00   0.90147   0.34
   4   4   5 o  589.781    537.164    180.00   0.89974   0.81
   2   2   7 o   3.115      1.291      0.00    0.89780   0.00
   1   8   3 o  154.461    104.101     0.00    0.89583   0.21
   8   1   3 o   2.521      1.638     180.00   0.89583   0.00
   6   3   4 o   0.548      0.194     180.00   0.89270   0.00
   3   6   4 o  41.904     29.184     180.00   0.89270   0.06
   3   1   7 o  421.039    284.881    180.00   0.89264   0.61
   1   3   7 o  55.795     37.832     180.00   0.89264   0.08
   3   5   5 o   3.014      2.323     180.00   0.89455   0.00
   0   7   5 o   7.966      6.442     180.00   0.89455   0.01
   5   3   5 o  18.695     14.720      0.00    0.89455   0.03
   0   9   2 o  893.643    769.535     0.00    0.89366   1.27
   0   8   4 o  742.602    632.339     0.00    0.88763   1.08
   5   5   3 o  512.832    412.551     0.00    0.88567   0.74
   6   4   3 o   0.306      0.093      0.00    0.88072   0.00
   4   6   3 o  56.402     25.331     180.00   0.88072   0.08
   6   2   5 o   3.148      2.278      0.00    0.87950   0.01
   2   6   5 o  161.639    127.383     0.00    0.87950   0.24
   2   8   2 o  225.632    203.806     0.00    0.87865   0.35
   8   2   2 o  1421.643   1287.130    0.00    0.87865   2.13
   0   4   7 o  35.732     31.106     180.00   0.87768   0.06
   0   6   6 o  668.617    526.623     0.00    0.87623   1.04
   9   1   0 o  259.593    216.427    180.00   0.87411   0.20
   6   5   0 o  1013.158   846.779    180.00   0.87411   0.75
   5   6   0 o  23.378     19.424     180.00   0.87411   0.02
   1   9   0 o  221.970    184.658    180.00   0.87411   0.17
   7   2   4 o  471.709    383.527    180.00   0.87292   0.74
   2   7   4 o  326.470    265.524    180.00   0.87292   0.51
   4   3   6 o  1112.179   920.358    180.00   0.87144   1.76
   3   4   6 o  49.073     39.390     180.00   0.87144   0.09
_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               8.338
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
