data_APS-23_publ

_pd_block_id
  2010-01-22T09:50|APS-23|Matthias_Gottschalk|STOE_Stadi_P

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2010-01-22T09:50
_audit_author_name                     "Matthias Gottschalk"
_audit_update_record
; 2010-01-22T09:50  Initial CIF as created by GSAS2CIF
;

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

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

_publ_contact_letter
; ?
;

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

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

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?

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

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;

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

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

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

# 4. TEXT

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

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

_refine_special_details
; ?
;
_pd_proc_ls_special_details
; ?
;

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

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

_refine_ls_restrained_S_all       ?
_refine_ls_restrained_S_obs       ?

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

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

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

_pd_prep_cool_rate                ?
_pd_prep_pressure                 ?
_pd_prep_temperature              ?

_pd_char_colour                   ?       # use ICDD colour descriptions
_refine_ls_shift/su_max                0.03
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           39
_refine_ls_goodness_of_fit_all         0.99
_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                         9.51914(10)
_cell_length_b                         9.51914
_cell_length_c                         6.83266(8)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           536.187(13)
_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       0.0018(4)    1.0        Uiso   0.0198(6)     4
Ca
Ca2    -0.00276(29)  0.25313(24)  0.25         1.0        Uiso   0.0230(6)     6
P 
P1      0.37069(31)  0.40273(32)  0.25         1.0        Uiso   0.0208(8)     6
O 
O1      0.4867(6)    0.3336(6)    0.25         1.0        Uiso   0.0151(17)    6
O 
O2      0.4641(7)    0.5873(7)    0.25         1.0        Uiso   0.0245(19)    6
O 
O3      0.2610(4)    0.3466(4)    0.0683(5)    1.0        Uiso   0.0135(12)   12
F 
F1      0.0          0.0          0.25         0.435(14)  Uiso   0.023(6)      2
Cl
Cl1     0.0          0.0          0.4102(15)   0.282(7)   Uiso   0.042(4)      4
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ca5 Cl0.56 F0.44 O12 P3"
_chemical_formula_weight               513.60
_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               3.441(6)  .     -2_664  N
  Ca1       Ca1               3.392(6)  .     -2_665  N
  Ca1       Ca2             3.9698(23)  .      1_655  N
  Ca1       Ca2             4.0118(22)  .      2_654  N
  Ca1       Ca2             3.9707(23)  .      3_665  N
  Ca1       Ca2             4.0123(22)  .      4_664  N
  Ca1       Ca2             3.9704(23)  .      5_555  N
  Ca1       Ca2             4.0126(22)  .      6_554  N
  Ca1       P1              3.6214(26)  .      1_555  N
  Ca1       P1              3.2078(25)  .      2_654  N
  Ca1       P1              3.6206(26)  .      3_655  N
  Ca1       P1              3.2086(25)  .      4_664  N
  Ca1       P1              3.6209(26)  .      5_665  N
  Ca1       P1              3.2081(25)  .      6_554  N
  Ca1       O1                2.412(4)  .      1_555  N
  Ca1       O1                2.411(4)  .      3_655  N
  Ca1       O1                2.411(4)  .      5_665  N
  Ca1       O2                2.454(4)  .      2_654  N
  Ca1       O2                2.454(4)  .      4_664  N
  Ca1       O2                2.454(4)  .      6_554  N
  Ca1       O3                2.809(4)  .     -1_665  N
  Ca1       O3                2.809(4)  .     -3_555  N
  Ca1       O3                2.808(4)  .     -5_655  N
  Ca2       Ca1             3.9698(23)  .      1_455  N
  Ca2       Ca1             4.0126(22)  .      2_555  N
  Ca2       Ca1             4.0123(22)  .     -1_665  N
  Ca2       Ca1             3.9707(23)  .     -2_565  N
  Ca2       Ca2             4.1882(11)  .      2_554  N
  Ca2       Ca2             4.1882(11)  .      2_555  N
  Ca2       Ca2             4.1964(32)  .      3_555  N
  Ca2       Ca2             4.1964(32)  .      5_555  N
  Ca2       Ca2             4.1882(11)  .      6_554  N
  Ca2       Ca2             4.1882(11)  .      6_555  N
  Ca2       P1              3.0989(35)  .      1_555  N
  Ca2       P1              3.6487(10)  .      2_554  N
  Ca2       P1              3.6487(10)  .      2_555  N
  Ca2       P1                3.396(4)  .      3_555  N
  Ca2       P1              3.4273(35)  .      5_565  N
  Ca2       O1                2.797(6)  .      3_555  N
  Ca2       O2                2.335(5)  .      5_565  N
  Ca2       O3                2.531(4)  .      1_555  N
  Ca2       O3              2.3270(34)  .      2_555  N
  Ca2       O3                2.531(4)  .     -4_555  N
  Ca2       O3              2.3270(34)  .     -5_555  N
  Ca2       F1              2.4228(19)  .      1_555  N
  Ca2       Cl1               2.658(4)  .      1_555  N
  Ca2       Cl1               3.356(8)  .      2_554  N
  Ca2       Cl1               3.356(8)  .     -1_556  N
  Ca2       Cl1               2.658(4)  .     -2_555  N
  P1        Ca1             3.6214(26)  .      1_555  N
  P1        Ca1             3.2081(25)  .      2_555  N
  P1        Ca1             3.2086(25)  .     -1_665  N
  P1        Ca1             3.6206(26)  .     -2_665  N
  P1        Ca2             3.0989(35)  .      1_555  N
  P1        Ca2             3.4273(35)  .      3_665  N
  P1        Ca2               3.396(4)  .      5_555  N
  P1        Ca2             3.6487(10)  .      6_554  N
  P1        Ca2             3.6487(10)  .      6_555  N
  P1        O1                1.543(6)  .      1_555  N
  P1        O2                1.522(5)  .      1_555  N
  P1        O3                1.536(4)  .      1_555  N
  P1        O3                1.536(4)  .     -4_555  N
  O1        Ca1               2.412(4)  .      1_555  N
  O1        Ca1               2.411(4)  .     -2_665  N
  O1        Ca2               2.797(6)  .      5_555  N
  O1        P1                1.543(6)  .      1_555  N
  O2        Ca1               2.454(4)  .      2_555  N
  O2        Ca1               2.454(4)  .     -1_665  N
  O2        Ca2               2.335(5)  .      3_665  N
  O2        P1                1.522(5)  .      1_555  N
  O3        Ca1               2.809(4)  .     -1_665  N
  O3        Ca2               2.531(4)  .      1_555  N
  O3        Ca2             2.3270(34)  .      6_554  N
  O3        P1                1.536(4)  .      1_555  N
  F1        Ca2             2.4228(19)  .      1_555  N
  F1        Ca2             2.4228(19)  .      3_555  N
  F1        Ca2             2.4228(19)  .      5_555  N
  F1        Cl1              1.094(10)  .      1_555  N
  F1        Cl1              2.322(10)  .      2_554  N
  F1        Cl1              2.322(10)  .     -1_556  N
  F1        Cl1              1.094(10)  .     -2_555  N
  Cl1       Ca2               2.658(4)  .      1_555  N
  Cl1       Ca2               3.356(8)  .      2_555  N
  Cl1       Ca2               2.658(4)  .      3_555  N
  Cl1       Ca2               3.356(8)  .      4_555  N
  Cl1       Ca2               2.658(4)  .      5_555  N
  Cl1       Ca2               3.356(8)  .      6_555  N
  Cl1       F1               1.094(10)  .      1_555  N
  Cl1       F1               2.322(10)  .      2_555  N
  Cl1       Cl1              1.228(21)  .     -1_556  N
  Cl1       Cl1              2.189(21)  .     -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                57.58(6)     -2_664  .      2_654  N
  Ca1       Ca1       P1                57.56(6)     -2_664  .      4_664  N
  Ca1       Ca1       P1                57.56(6)     -2_664  .      6_554  N
  Ca1       Ca1       O1              134.67(10)     -2_665  .      1_555  N
  Ca1       Ca1       O1              134.71(10)     -2_665  .      3_655  N
  Ca1       Ca1       O1              134.70(10)     -2_665  .      5_665  N
  Ca1       Ca1       O2               45.49(12)     -2_665  .      2_654  N
  Ca1       Ca1       O2               45.47(12)     -2_665  .      4_664  N
  Ca1       Ca1       O2               45.48(12)     -2_665  .      6_554  N
  Ca1       Ca1       O3                80.18(9)     -2_665  .     -1_665  N
  Ca1       Ca1       O3                80.18(9)     -2_665  .     -3_555  N
  Ca1       Ca1       O3                80.20(9)     -2_665  .     -5_655  N
  Ca1       Ca1       P1               122.45(6)     -2_665  .      2_654  N
  Ca1       Ca1       P1               122.42(6)     -2_665  .      4_664  N
  Ca1       Ca1       P1               122.43(6)     -2_665  .      6_554  N
  Ca1       Ca1       O1               45.30(10)     -2_666  .      1_555  N
  Ca1       Ca1       O1               45.31(10)     -2_666  .      3_655  N
  Ca1       Ca1       O1               45.32(10)     -2_666  .      5_665  N
  Ca1       Ca1       O2              134.54(12)     -2_666  .      2_654  N
  Ca1       Ca1       O2              134.50(12)     -2_666  .      4_664  N
  Ca1       Ca1       O2              134.53(12)     -2_666  .      6_554  N
  Ca1       Ca1       O3                99.81(9)     -2_666  .     -1_665  N
  Ca1       Ca1       O3                99.80(9)     -2_666  .     -3_555  N
  Ca1       Ca1       O3                99.83(9)     -2_666  .     -5_655  N
  P1        Ca1       P1                93.93(8)      2_654  .      4_664  N
  P1        Ca1       P1                93.94(8)      2_654  .      6_554  N
  P1        Ca1       O1              166.72(14)      2_654  .      1_555  N
  P1        Ca1       O1               98.00(11)      2_654  .      3_655  N
  P1        Ca1       O1               91.12(11)      2_654  .      5_665  N
  P1        Ca1       O2               27.25(12)      2_654  .      2_654  N
  P1        Ca1       O2               98.80(15)      2_654  .      4_664  N
  P1        Ca1       O2               66.93(14)      2_654  .      6_554  N
  P1        Ca1       O3               93.89(10)      2_654  .     -1_665  N
  P1        Ca1       O3              122.42(11)      2_654  .     -3_555  N
  P1        Ca1       O3                28.61(8)      2_654  .     -5_655  N
  P1        Ca1       P1                93.93(8)      4_664  .      6_554  N
  P1        Ca1       O1               91.10(11)      4_664  .      1_555  N
  P1        Ca1       O1              166.70(14)      4_664  .      3_655  N
  P1        Ca1       O1               97.97(11)      4_664  .      5_665  N
  P1        Ca1       O2               66.92(14)      4_664  .      2_654  N
  P1        Ca1       O2               27.24(12)      4_664  .      4_664  N
  P1        Ca1       O2               98.79(15)      4_664  .      6_554  N
  P1        Ca1       O3                28.60(8)      4_664  .     -1_665  N
  P1        Ca1       O3               93.87(10)      4_664  .     -3_555  N
  P1        Ca1       O3              122.41(11)      4_664  .     -5_655  N
  P1        Ca1       O1               97.98(11)      6_554  .      1_555  N
  P1        Ca1       O1               91.12(11)      6_554  .      3_655  N
  P1        Ca1       O1              166.72(14)      6_554  .      5_665  N
  P1        Ca1       O2               98.80(15)      6_554  .      2_654  N
  P1        Ca1       O2               66.92(14)      6_554  .      4_664  N
  P1        Ca1       O2               27.25(12)      6_554  .      6_554  N
  P1        Ca1       O3              122.40(11)      6_554  .     -1_665  N
  P1        Ca1       O3                28.61(8)      6_554  .     -3_555  N
  P1        Ca1       O3               93.90(10)      6_554  .     -5_655  N
  O1        Ca1       O1               76.00(16)      1_555  .      3_655  N
  O1        Ca1       O1               76.00(16)      1_555  .      5_665  N
  O1        Ca1       O2              153.09(18)      1_555  .      2_654  N
  O1        Ca1       O2               91.29(12)      1_555  .      4_664  N
  O1        Ca1       O2              124.38(17)      1_555  .      6_554  N
  O1        Ca1       O3               84.69(14)      1_555  .     -1_665  N
  O1        Ca1       O3               69.37(14)      1_555  .     -3_555  N
  O1        Ca1       O3              143.54(16)      1_555  .     -5_655  N
  O1        Ca1       O1               76.01(16)      3_655  .      5_665  N
  O1        Ca1       O2              124.40(17)      3_655  .      2_654  N
  O1        Ca1       O2              153.11(18)      3_655  .      4_664  N
  O1        Ca1       O2               91.32(12)      3_655  .      6_554  N
  O1        Ca1       O3              143.52(16)      3_655  .     -1_665  N
  O1        Ca1       O3               84.71(14)      3_655  .     -3_555  N
  O1        Ca1       O3               69.39(14)      3_655  .     -5_655  N
  O1        Ca1       O2               91.31(12)      5_665  .      2_654  N
  O1        Ca1       O2              124.36(17)      5_665  .      4_664  N
  O1        Ca1       O2              153.14(18)      5_665  .      6_554  N
  O1        Ca1       O3               69.37(14)      5_665  .     -1_665  N
  O1        Ca1       O3              143.52(16)      5_665  .     -3_555  N
  O1        Ca1       O3               84.71(14)      5_665  .     -5_655  N
  O2        Ca1       O2               76.26(18)      2_654  .      4_664  N
  O2        Ca1       O2               76.27(18)      2_654  .      6_554  N
  O2        Ca1       O3               68.56(15)      2_654  .     -1_665  N
  O2        Ca1       O3              124.99(17)      2_654  .     -3_555  N
  O2        Ca1       O3               55.50(13)      2_654  .     -5_655  N
  O2        Ca1       O2               76.26(18)      4_664  .      6_554  N
  O2        Ca1       O3               55.48(13)      4_664  .     -1_665  N
  O2        Ca1       O3               68.56(15)      4_664  .     -3_555  N
  O2        Ca1       O3              124.99(17)      4_664  .     -5_655  N
  O2        Ca1       O3              124.98(17)      6_554  .     -1_665  N
  O2        Ca1       O3               55.49(13)      6_554  .     -3_555  N
  O2        Ca1       O3               68.58(15)      6_554  .     -5_655  N
  O3        Ca1       O3               117.14(5)     -1_665  .     -3_555  N
  O3        Ca1       O3               117.16(5)     -1_665  .     -5_655  N
  O3        Ca1       O3               117.17(5)     -3_555  .     -5_655  N
  P1        Ca2       O1              173.69(14)      1_555  .      3_555  N
  P1        Ca2       O2               70.15(16)      1_555  .      5_565  N
  P1        Ca2       O3                29.52(8)      1_555  .      1_555  N
  P1        Ca2       O3              108.33(10)      1_555  .      2_555  N
  P1        Ca2       O3                29.52(8)      1_555  .     -4_556  N
  P1        Ca2       O3              108.33(10)      1_555  .     -5_555  N
  P1        Ca2       F1                82.91(7)      1_555  .      1_555  N
  P1        Ca2       Cl1               83.55(7)      1_555  .      1_555  N
  P1        Ca2       Cl1               84.89(5)      1_555  .      2_554  N
  P1        Ca2       Cl1               84.89(5)      1_555  .     -1_556  N
  P1        Ca2       Cl1               83.55(7)      1_555  .     -2_556  N
  O1        Ca2       O2              103.54(20)      3_555  .      5_565  N
  O1        Ca2       O3               150.45(8)      3_555  .      1_555  N
  O1        Ca2       O3                70.67(9)      3_555  .      2_555  N
  O1        Ca2       O3               150.45(8)      3_555  .     -4_556  N
  O1        Ca2       O3                70.67(9)      3_555  .     -5_555  N
  O1        Ca2       F1              103.40(14)      3_555  .      1_555  N
  O1        Ca2       Cl1             102.19(13)      3_555  .      1_555  N
  O1        Ca2       Cl1              99.63(10)      3_555  .      2_554  N
  O1        Ca2       Cl1              99.63(10)      3_555  .     -1_556  N
  O1        Ca2       Cl1             102.19(13)      3_555  .     -2_556  N
  O2        Ca2       O3               75.37(15)      5_565  .      1_555  N
  O2        Ca2       O3               87.12(12)      5_565  .      2_555  N
  O2        Ca2       O3               75.37(15)      5_565  .     -4_556  N
  O2        Ca2       O3               87.12(12)      5_565  .     -5_555  N
  O2        Ca2       F1              153.06(17)      5_565  .      1_555  N
  O2        Ca2       Cl1             144.34(17)      5_565  .      1_555  N
  O2        Ca2       Cl1             130.06(13)      5_565  .      2_554  N
  O2        Ca2       Cl1             130.06(13)      5_565  .     -1_556  N
  O2        Ca2       Cl1             144.34(17)      5_565  .     -2_556  N
  O3        Ca2       O3              137.71(16)      1_555  .      2_555  N
  O3        Ca2       O3               58.77(16)      1_555  .     -4_556  N
  O3        Ca2       O3                79.79(7)      1_555  .     -5_555  N
  O3        Ca2       F1                81.23(9)      1_555  .      1_555  N
  O3        Ca2       Cl1              93.61(14)      1_555  .      1_555  N
  O3        Ca2       Cl1               63.28(9)      1_555  .      2_554  N
  O3        Ca2       Cl1             103.26(11)      1_555  .     -1_556  N
  O3        Ca2       Cl1              70.06(12)      1_555  .     -2_556  N
  O3        Ca2       O3                79.79(7)      2_555  .     -4_556  N
  O3        Ca2       O3              138.28(18)      2_555  .     -5_555  N
  O3        Ca2       F1              101.80(11)      2_555  .      1_555  N
  O3        Ca2       Cl1              78.56(23)      2_555  .      1_555  N
  O3        Ca2       Cl1             142.58(18)      2_555  .      2_554  N
  O3        Ca2       Cl1              60.07(15)      2_555  .     -1_556  N
  O3        Ca2       Cl1             124.82(23)      2_555  .     -2_556  N
  O3        Ca2       O3              137.71(16)     -4_556  .     -5_555  N
  O3        Ca2       F1                81.23(9)     -4_556  .      1_555  N
  O3        Ca2       Cl1              70.06(12)     -4_556  .      1_555  N
  O3        Ca2       Cl1             103.26(11)     -4_556  .      2_554  N
  O3        Ca2       Cl1               63.28(9)     -4_556  .     -1_556  N
  O3        Ca2       Cl1              93.61(14)     -4_556  .     -2_556  N
  O3        Ca2       F1              101.80(11)     -5_555  .      1_555  N
  O3        Ca2       Cl1             124.82(23)     -5_555  .      1_555  N
  O3        Ca2       Cl1              60.07(15)     -5_555  .      2_554  N
  O3        Ca2       Cl1             142.58(18)     -5_555  .     -1_556  N
  O3        Ca2       Cl1              78.56(23)     -5_555  .     -2_556  N
  F1        Ca2       Cl1              24.31(21)      1_555  .      1_555  N
  F1        Ca2       Cl1              43.78(13)      1_555  .      2_554  N
  F1        Ca2       Cl1              43.78(13)      1_555  .     -1_556  N
  F1        Ca2       Cl1              24.31(21)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1               68.09(9)      1_555  .      2_554  N
  Cl1       Ca2       Cl1              19.48(33)      1_555  .     -1_556  N
  Cl1       Ca2       Cl1                48.6(4)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1              87.57(25)      2_554  .     -1_556  N
  Cl1       Ca2       Cl1              19.48(33)      2_554  .     -2_556  N
  Cl1       Ca2       Cl1               68.09(9)     -1_556  .     -2_556  N
  Ca1       P1        Ca1              64.86(12)      2_555  .     -1_665  N
  Ca1       P1        Ca2               79.00(6)      2_555  .      1_555  N
  Ca1       P1        O1              135.84(15)      2_555  .      1_555  N
  Ca1       P1        O2               47.57(17)      2_555  .      1_555  N
  Ca1       P1        O3              112.57(20)      2_555  .      1_555  N
  Ca1       P1        O3               61.10(15)      2_555  .     -4_556  N
  Ca1       P1        Ca2               78.99(6)     -1_665  .      1_555  N
  Ca1       P1        O1              135.85(15)     -1_665  .      1_555  N
  Ca1       P1        O2               47.58(17)     -1_665  .      1_555  N
  Ca1       P1        O3               61.10(15)     -1_665  .      1_555  N
  Ca1       P1        O3              112.56(20)     -1_665  .     -4_556  N
  Ca2       P1        O1              134.86(24)      1_555  .      1_555  N
  Ca2       P1        O2              113.86(28)      1_555  .      1_555  N
  Ca2       P1        O3               54.29(17)      1_555  .      1_555  N
  Ca2       P1        O3               54.29(17)      1_555  .     -4_556  N
  O1        P1        O2                111.3(4)      1_555  .      1_555  N
  O1        P1        O3              111.01(21)      1_555  .      1_555  N
  O1        P1        O3              111.01(21)      1_555  .     -4_556  N
  O2        P1        O3              107.74(21)      1_555  .      1_555  N
  O2        P1        O3              107.74(21)      1_555  .     -4_556  N
  O3        P1        O3              107.89(35)      1_555  .     -4_556  N
  Ca1       O1        Ca1              89.38(21)      1_555  .     -2_665  N
  Ca1       O1        Ca2              99.05(15)      1_555  .      5_555  N
  Ca1       O1        P1              131.38(14)      1_555  .      1_555  N
  Ca1       O1        Ca2              99.05(15)     -2_665  .      5_555  N
  Ca1       O1        P1              131.37(14)     -2_665  .      1_555  N
  Ca2       O1        P1               98.83(27)      5_555  .      1_555  N
  Ca1       O2        Ca1              89.04(24)      2_555  .     -1_665  N
  Ca1       O2        Ca2             113.77(17)      2_555  .      3_665  N
  Ca1       O2        P1              105.19(23)      2_555  .      1_555  N
  Ca1       O2        Ca2             113.79(17)     -1_665  .      3_665  N
  Ca1       O2        P1              105.18(23)     -1_665  .      1_555  N
  Ca2       O2        P1                124.0(4)      3_665  .      1_555  N
  Ca1       O3        Ca2              97.29(11)     -1_665  .      1_555  N
  Ca1       O3        Ca2             100.85(14)     -1_665  .      6_554  N
  Ca1       O3        P1               90.30(18)     -1_665  .      1_555  N
  Ca2       O3        Ca2             119.06(19)      1_555  .      6_554  N
  Ca2       O3        P1               96.19(20)      1_555  .      1_555  N
  Ca2       O3        P1              140.79(25)      6_554  .      1_555  N
  Ca2       F1        Ca2                  120.0      1_555  .      3_555  N
  Ca2       F1        Ca2                  120.0      1_555  .      5_555  N
  Ca2       F1        Cl1                   90.0      1_555  .      1_555  N
  Ca2       F1        Cl1                   90.0      1_555  .      2_554  N
  Ca2       F1        Cl1                   90.0      1_555  .     -1_556  N
  Ca2       F1        Cl1                   90.0      1_555  .     -2_556  N
  Ca2       F1        Ca2                  120.0      3_555  .      5_555  N
  Ca2       F1        Cl1                   90.0      3_555  .      1_555  N
  Ca2       F1        Cl1                   90.0      3_555  .      2_554  N
  Ca2       F1        Cl1                   90.0      3_555  .     -1_556  N
  Ca2       F1        Cl1                   90.0      3_555  .     -2_556  N
  Ca2       F1        Cl1                   90.0      5_555  .      1_555  N
  Ca2       F1        Cl1                   90.0      5_555  .      2_554  N
  Ca2       F1        Cl1                   90.0      5_555  .     -1_556  N
  Ca2       F1        Cl1                   90.0      5_555  .     -2_556  N
  Cl1       F1        Cl1                  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                  180.0      2_554  .     -1_556  N
  Cl1       F1        Cl1                    0.0      2_554  .     -2_556  N
  Cl1       F1        Cl1                  180.0     -1_556  .     -2_556  N
  Ca2       Cl1       Ca2               87.47(9)      1_555  .      2_555  N
  Ca2       Cl1       Ca2             104.23(24)      1_555  .      3_555  N
  Ca2       Cl1       Ca2             160.52(33)      1_555  .      4_555  N
  Ca2       Cl1       Ca2             104.23(24)      1_555  .      5_555  N
  Ca2       Cl1       Ca2               87.47(9)      1_555  .      6_555  N
  Ca2       Cl1       F1               65.69(21)      1_555  .      1_555  N
  Ca2       Cl1       F1              114.31(21)      1_555  .      2_555  N
  Ca2       Cl1       Cl1             114.31(21)      1_555  .     -1_556  N
  Ca2       Cl1       Cl1              65.69(21)      1_555  .     -2_556  N
  Ca2       Cl1       Ca2               87.47(9)      2_555  .      3_555  N
  Ca2       Cl1       Ca2              77.40(20)      2_555  .      4_555  N
  Ca2       Cl1       Ca2             160.52(33)      2_555  .      5_555  N
  Ca2       Cl1       Ca2              77.40(20)      2_555  .      6_555  N
  Ca2       Cl1       F1              133.78(13)      2_555  .      1_555  N
  Ca2       Cl1       F1               46.22(13)      2_555  .      2_555  N
  Ca2       Cl1       Cl1              46.22(13)      2_555  .     -1_556  N
  Ca2       Cl1       Cl1             133.78(13)      2_555  .     -2_556  N
  Ca2       Cl1       Ca2               87.47(9)      3_555  .      4_555  N
  Ca2       Cl1       Ca2             104.23(24)      3_555  .      5_555  N
  Ca2       Cl1       Ca2             160.52(33)      3_555  .      6_555  N
  Ca2       Cl1       F1               65.69(21)      3_555  .      1_555  N
  Ca2       Cl1       F1              114.31(21)      3_555  .      2_555  N
  Ca2       Cl1       Cl1             114.31(21)      3_555  .     -1_556  N
  Ca2       Cl1       Cl1              65.69(21)      3_555  .     -2_556  N
  Ca2       Cl1       Ca2               87.47(9)      4_555  .      5_555  N
  Ca2       Cl1       Ca2              77.40(20)      4_555  .      6_555  N
  Ca2       Cl1       F1              133.78(13)      4_555  .      1_555  N
  Ca2       Cl1       F1               46.22(13)      4_555  .      2_555  N
  Ca2       Cl1       Cl1              46.22(13)      4_555  .     -1_556  N
  Ca2       Cl1       Cl1             133.78(13)      4_555  .     -2_556  N
  Ca2       Cl1       Ca2               87.47(9)      5_555  .      6_555  N
  Ca2       Cl1       F1               65.69(21)      5_555  .      1_555  N
  Ca2       Cl1       F1              114.31(21)      5_555  .      2_555  N
  Ca2       Cl1       Cl1             114.31(21)      5_555  .     -1_556  N
  Ca2       Cl1       Cl1              65.69(21)      5_555  .     -2_556  N
  Ca2       Cl1       F1              133.78(13)      6_555  .      1_555  N
  Ca2       Cl1       F1               46.22(13)      6_555  .      2_555  N
  Ca2       Cl1       Cl1              46.22(13)      6_555  .     -1_556  N
  Ca2       Cl1       Cl1             133.78(13)      6_555  .     -2_556  N
  F1        Cl1       F1                   180.0      1_555  .      2_555  N
  F1        Cl1       Cl1                  180.0      1_555  .     -1_556  N
  F1        Cl1       Cl1                    0.0      1_555  .     -2_556  N
  F1        Cl1       Cl1                    0.0      2_555  .     -1_556  N
  F1        Cl1       Cl1                  180.0      2_555  .     -2_556  N
  Cl1       Cl1       Cl1                  180.0     -1_556  .     -2_556  N

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

_exptl_special_details
; ?
;

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

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

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

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

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

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

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

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

_diffrn_radiation_monochromator   ?

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

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

# 10. Specimen size and mounting information

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

_pd_spec_size_axial               ?       # perpendicular to
                                          # equatorial plane

_pd_spec_size_equat               ?       # parallel to
                                          # scattering vector
                                          # in transmission

_pd_spec_size_thick               ?       # parallel to
                                          # scattering vector
                                          # in reflection

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

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

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


loop_ _atom_type_symbol
      _atom_type_number_in_cell
      _atom_type_scat_dispersion_real
      _atom_type_scat_dispersion_imag
      _atom_type_scat_Cromer_Mann_a1
      _atom_type_scat_Cromer_Mann_a2
      _atom_type_scat_Cromer_Mann_a3
      _atom_type_scat_Cromer_Mann_a4
      _atom_type_scat_Cromer_Mann_b1
      _atom_type_scat_Cromer_Mann_b2
      _atom_type_scat_Cromer_Mann_b3
      _atom_type_scat_Cromer_Mann_b4
      _atom_type_scat_Cromer_Mann_c
      _atom_type_scat_source
  Ca        10.0    0.000    0.000
 8.62660 10.4421 7.38730 0.65990 1.58990 85.7484 1.02110 178.437 1.37510 
  International_Tables_Vol_C
  P          6.0    0.000    0.000
 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080 68.1645 1.11490 
  International_Tables_Vol_C
  O         24.0    0.000    0.000
 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 
  International_Tables_Vol_C
  F          0.87    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         1.13    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              0.0609
_pd_proc_ls_prof_wR_factor             0.0830
_pd_proc_ls_prof_wR_expected           0.0836
_refine_ls_R_Fsqd_factor               0.12127

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  4 terms.
 Shifted Chebyshev function of 1st kind
      1:    114.678     2:   -116.460     3:    58.3964     4:   -19.3833    
;

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

_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =    0.000 #2(GV)   =  -15.974 #3(GW)   =   13.551
 #4(LX)   =    3.718 #5(LY)   =    9.300 #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                 2010-01-22T09:50:21
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              5.0
_pd_meas_2theta_range_max              124.99
_pd_meas_2theta_range_inc              0.01
_pd_proc_2theta_range_min              5.03063
_pd_proc_2theta_range_max              125.02064
_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
  662.0     0.0         346.88623   .
  659.0     0.0         346.78723   .
  687.0     0.0         346.68832   .
  758.0     0.0         346.58939   .
  653.0     0.0         346.49048   .
  650.0     0.0         346.39160   .
  676.0     0.0         346.29272   .
  683.0     0.0         346.19388   .
  726.0     0.0         346.09509   .
  721.0     0.0         345.99628   .
  649.0     0.0         345.89752   .
  719.0     0.0         345.79874   .
  695.0     0.0         345.70004   .
  720.0     0.0         345.60132   .
  731.0     0.0         345.50262   .
  690.0     0.0         345.40399   .
  672.0     0.0         345.30533   .
  713.0     0.0         345.20670   .
  719.0     0.0         345.10812   .
  659.0     0.0         345.00955   .
  666.0     0.0         344.91095   .
  723.0     0.0         344.81244   .
  688.0     0.0         344.71396   .
  674.0     0.0         344.61545   .
  712.0     0.0         344.51700   .
  712.0     0.0         344.41852   .
  691.0     0.0         344.32007   .
  670.0     0.0         344.22171   .
  692.0     0.0         344.12332   .
  644.0     0.0         344.02496   .
  682.0     0.0         343.92661   .
  701.0     0.0         343.82831   .
  660.0     0.0         343.72998   .
  652.0     0.0         343.63171   .
  635.0     0.0         343.53348   .
  669.0     0.0         343.43524   .
  665.0     0.0         343.33701   .
  706.0     0.0         343.23886   .
  706.0     0.0         343.14069   .
  668.0     0.0         343.04254   .
  704.0     0.0         342.94443   .
  693.0     0.0         342.84634   .
  665.0     0.0         342.74823   .
  705.0     0.0         342.65018   .
  672.0     0.0         342.55212   .
  678.0     0.0         342.45413   .
  697.0     0.0         342.35611   .
  667.0     0.0         342.25818   .
  643.0     0.0         342.16019   .
  694.0     0.0         342.06226   .
  681.0     0.0         341.96439   .
  661.0     0.0         341.86649   .
  682.0     0.0         341.76862   .
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  112.0     0.00893     128.88805   123.08560
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  114.0     0.00877     113.86243   108.71065
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  115.0     0.00870     113.78938   108.66692
  90.0      0.01111     113.75289   108.64771
  112.0     0.00893     113.71638   108.63040
  110.0     0.00909     113.67992   108.61523
  100.0     0.01000     113.64346   108.60233
  115.0     0.00870     113.60701   108.59203
  123.0     0.00813     113.57057   108.58453
  125.0     0.00800     113.53415   108.58019
  111.0     0.00901     113.49774   108.57943
  108.0     0.00926     113.46135   108.58276
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  120.0     0.00833     113.38859   108.60450
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  99.0      0.01010     113.24325   108.74830
  118.0     0.00847     113.20696   108.82236
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  91.0      0.01099     113.13438   109.05987
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  99.0      0.01010     112.91702   111.38268
  130.0     0.00769     112.88081   111.65070
  98.0      0.01020     112.84467   112.46586
  117.0     0.00855     112.80849   113.30600
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  94.0      0.01064     112.08810   109.21165
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  91.0      0.01099     111.87300   110.06626
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  127.0     0.00787     111.15942   138.88339
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  213.0     0.00469     110.94636   223.88849
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  248.0     0.00403     110.87542   269.05487
  281.0     0.00356     110.84000   288.51495
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  138.0     0.00725     109.04984   136.45395
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  84.0      0.01190     106.88476   101.93055
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  88.0      0.01136     100.84864   97.35667
  97.0      0.01031     100.81699   97.28875
  120.0     0.00833     100.78533   97.22349
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  48.0      0.02083     40.27871    47.32625
  55.0      0.01818     40.27108    47.71981
  46.0      0.02174     40.26344    48.11703
  44.0      0.02273     40.25581    48.50838
  51.0      0.01961     40.24816    48.88217
  40.0      0.02500     40.24050    49.22508
  60.0      0.01667     40.23284    49.52275
  63.0      0.01587     40.22517    49.76089
  52.0      0.01923     40.21750    49.92678
  66.0      0.01515     40.20982    50.01063
  56.0      0.01786     40.20214    50.00692
  50.0      0.02000     40.19445    49.91508
  57.0      0.01754     40.18675    49.73953
  66.0      0.01515     40.17904    49.48161
  50.0      0.02000     40.17134    49.16796
  54.0      0.01852     40.16362    48.80472
  46.0      0.02174     40.15590    48.40579
  45.0      0.02222     40.14817    47.98436
  46.0      0.02174     40.14044    47.55219
  52.0      0.01923     40.13270    47.11907
  50.0      0.02000     40.12495    46.69296
  54.0      0.01852     40.11720    46.27980
  49.0      0.02041     40.10944    45.88394
  51.0      0.01961     40.10168    45.50825
  45.0      0.02222     40.09391    45.15447
  36.0      0.02778     40.08613    44.82345
  44.0      0.02273     40.07835    44.51531
  38.0      0.02632     40.07056    44.22972
  41.0      0.02439     40.06277    43.96597
  46.0      0.02174     40.05497    43.72314
  41.0      0.02439     40.04716    43.50008
  47.0      0.02128     40.03934    43.29903
  52.0      0.01923     40.03153    43.11197
  51.0      0.01961     40.02370    42.94104
  43.0      0.02326     40.01587    42.78499
  46.0      0.02174     40.00804    42.64265
  41.0      0.02439     40.00019    42.51284
  37.0      0.02703     39.99234    42.39453
  53.0      0.01887     39.98448    42.28667
  42.0      0.02381     39.97662    42.18835
  42.0      0.02381     39.96875    42.09864
  40.0      0.02500     39.96088    42.01685
  48.0      0.02083     39.95300    41.94215
  44.0      0.02273     39.94511    41.87395
  45.0      0.02222     39.93722    41.81164
  50.0      0.02000     39.92931    41.75471
  45.0      0.02222     39.92141    41.69911
  53.0      0.01887     39.91350    41.65160
  40.0      0.02500     39.90558    41.60822
  36.0      0.02778     39.89766    41.56865
  47.0      0.02128     39.88973    41.53263
  38.0      0.02632     39.88179    41.49566
  30.0      0.03333     39.87385    41.46605
  43.0      0.02326     39.86591    41.43940
  45.0      0.02222     39.85795    41.41551
  50.0      0.02000     39.84999    41.39427
  40.0      0.02500     39.84202    41.37561
  39.0      0.02564     39.83405    41.35944
  52.0      0.01923     39.82607    41.33649
  43.0      0.02326     39.81808    41.32516
  43.0      0.02326     39.81009    41.31621
  44.0      0.02273     39.80209    41.30962
  41.0      0.02439     39.79409    41.30542
  49.0      0.02041     39.78608    41.30359
  42.0      0.02381     39.77807    41.30424
  40.0      0.02500     39.77004    41.30743
  43.0      0.02326     39.76201    41.31323
  44.0      0.02273     39.75397    41.32178
  37.0      0.02703     39.74594    41.33318
  50.0      0.02000     39.73788    41.34763
  50.0      0.02000     39.72983    41.36533
  55.0      0.01818     39.72178    41.38647
  41.0      0.02439     39.71370    41.41135
  43.0      0.02326     39.70563    41.44019
  41.0      0.02439     39.69755    41.47338
  39.0      0.02564     39.68947    41.51127
  45.0      0.02222     39.68138    41.55424
  44.0      0.02273     39.67328    41.60277
  50.0      0.02000     39.66518    41.65732
  48.0      0.02083     39.65707    41.71842
  52.0      0.01923     39.64895    41.78663
  42.0      0.02381     39.64083    41.86254
  44.0      0.02273     39.63271    41.94682
  45.0      0.02222     39.62457    42.04005
  42.0      0.02381     39.61642    42.14302
  55.0      0.01818     39.60828    42.25634
  42.0      0.02381     39.60012    42.38071
  45.0      0.02222     39.59196    42.51679
  54.0      0.01852     39.58379    42.66518
  49.0      0.02041     39.57563    42.82644
  53.0      0.01887     39.56744    43.00093
  48.0      0.02083     39.55926    43.18887
  44.0      0.02273     39.55106    43.39021
  48.0      0.02083     39.54287    43.60450
  38.0      0.02632     39.53467    43.83076
  41.0      0.02439     39.52645    44.06749
  53.0      0.01887     39.51825    44.31226
  36.0      0.02778     39.51002    44.56176
  47.0      0.02128     39.50179    44.81168
  43.0      0.02326     39.49355    45.05650
  44.0      0.02273     39.48531    45.28984
  56.0      0.01786     39.47707    45.50455
  43.0      0.02326     39.46881    45.69331
  61.0      0.01639     39.46055    45.84928
  52.0      0.01923     39.45228    45.96683
  47.0      0.02128     39.44401    46.04237
  52.0      0.01923     39.43573    46.07483
  54.0      0.01852     39.42745    46.06596
  41.0      0.02439     39.41916    46.02003
  48.0      0.02083     39.41085    45.94349
  47.0      0.02128     39.40255    45.84412
  48.0      0.02083     39.39424    45.73029
  45.0      0.02222     39.38592    45.61029
  49.0      0.02041     39.37760    45.49178
  46.0      0.02174     39.36927    45.38150
  57.0      0.01754     39.36094    45.28525
  46.0      0.02174     39.35259    45.20771
  48.0      0.02083     39.34424    45.15272
  47.0      0.02128     39.33589    45.13287
  50.0      0.02000     39.32752    45.13149
  55.0      0.01818     39.31915    45.16007
  52.0      0.01923     39.31078    45.22007
  53.0      0.01887     39.30240    45.31269
  51.0      0.01961     39.29401    45.43887
  44.0      0.02273     39.28562    45.59925
  51.0      0.01961     39.27723    45.79416
  41.0      0.02439     39.26882    46.02357
  43.0      0.02326     39.26040    46.28701
  53.0      0.01887     39.25199    46.58333
  46.0      0.02174     39.24356    46.91054
  47.0      0.02128     39.23513    47.26565
  40.0      0.02500     39.22669    47.64424
  60.0      0.01667     39.21825    48.04026
  70.0      0.01429     39.20979    48.44567
  50.0      0.02000     39.20134    48.85033
  51.0      0.01961     39.19288    49.24198
  47.0      0.02128     39.18441    49.60635
  57.0      0.01754     39.17593    49.92805
  44.0      0.02273     39.16745    50.19131
  47.0      0.02128     39.15896    50.38157
  54.0      0.01852     39.15046    50.48678
  56.0      0.01786     39.14196    50.49903
  51.0      0.01961     39.13345    50.41543
  50.0      0.02000     39.12494    50.23856
  59.0      0.01695     39.11642    49.97598
  63.0      0.01587     39.10789    49.63936
  49.0      0.02041     39.09936    49.24293
  55.0      0.01818     39.09082    48.80251
  59.0      0.01695     39.08227    48.33189
  67.0      0.01493     39.07372    47.84525
  45.0      0.02222     39.06516    47.35431
  45.0      0.02222     39.05659    46.86851
  50.0      0.02000     39.04802    46.39392
  36.0      0.02778     39.03945    45.93841
  51.0      0.01961     39.03086    45.50437
  42.0      0.02381     39.02227    45.09409
  46.0      0.02174     39.01367    44.70882
  53.0      0.01887     39.00507    44.34896
  58.0      0.01724     38.99646    44.01429
  46.0      0.02174     38.98783    43.70419
  40.0      0.02500     38.97921    43.41773
  42.0      0.02381     38.97058    43.15379
  45.0      0.02222     38.96194    42.91109
  44.0      0.02273     38.95330    42.70259
  46.0      0.02174     38.94466    42.49849
  42.0      0.02381     38.93600    42.31163
  43.0      0.02326     38.92734    42.14070
  54.0      0.01852     38.91867    41.98443
  37.0      0.02703     38.91000    41.84162
  42.0      0.02381     38.90131    41.71112
  60.0      0.01667     38.89262    41.59184
  50.0      0.02000     38.88393    41.48282
  59.0      0.01695     38.87523    41.38310
  42.0      0.02381     38.86652    41.29187
  39.0      0.02564     38.85780    41.20832
  41.0      0.02439     38.84909    41.13175
  43.0      0.02326     38.84036    41.06158
  36.0      0.02778     38.83163    40.99718
  46.0      0.02174     38.82289    40.93810
  50.0      0.02000     38.81414    40.88388
  37.0      0.02703     38.80539    40.83408
  49.0      0.02041     38.79663    40.78841
  46.0      0.02174     38.78787    40.74651
  52.0      0.01923     38.77909    40.70817
  51.0      0.01961     38.77031    40.67310
  48.0      0.02083     38.76153    40.64116
  47.0      0.02128     38.75274    40.61212
  47.0      0.02128     38.74394    40.58584
  44.0      0.02273     38.73513    40.56224
  52.0      0.01923     38.72633    40.54118
  46.0      0.02174     38.71751    40.52258
  40.0      0.02500     38.70868    40.50639
  46.0      0.02174     38.69985    40.49254
  40.0      0.02500     38.69101    40.48100
  36.0      0.02778     38.68217    40.47174
  45.0      0.02222     38.67331    40.46478
  37.0      0.02703     38.66447    40.46011
  48.0      0.02083     38.65560    40.45772
  51.0      0.01961     38.64673    40.45769
  60.0      0.01667     38.63785    40.46000
  58.0      0.01724     38.62897    40.46475
  45.0      0.02222     38.62008    40.47200
  39.0      0.02564     38.61118    40.48177
  60.0      0.01667     38.60228    40.49419
  57.0      0.01754     38.59338    40.50934
  41.0      0.02439     38.58445    40.52728
  53.0      0.01887     38.57553    40.54814
  54.0      0.01852     38.56660    40.57201
  45.0      0.02222     38.55767    40.59904
  45.0      0.02222     38.54873    40.62926
  50.0      0.02000     38.53979    40.66278
  41.0      0.02439     38.53083    40.69967
  39.0      0.02564     38.52187    40.74002
  42.0      0.02381     38.51290    40.78384
  48.0      0.02083     38.50393    40.83109
  42.0      0.02381     38.49494    40.88169
  48.0      0.02083     38.48595    40.93550
  47.0      0.02128     38.47696    40.99181
  54.0      0.01852     38.46796    41.05128
  43.0      0.02326     38.45895    41.11296
  45.0      0.02222     38.44994    41.17650
  40.0      0.02500     38.44092    41.24141
  42.0      0.02381     38.43189    41.30729
  41.0      0.02439     38.42286    41.37385
  47.0      0.02128     38.41381    41.43832
  51.0      0.01961     38.40478    41.50639
  44.0      0.02273     38.39572    41.57578
  57.0      0.01754     38.38665    41.64737
  46.0      0.02174     38.37759    41.72231
  49.0      0.02041     38.36852    41.80193
  46.0      0.02174     38.35944    41.88781
  40.0      0.02500     38.35035    41.98159
  43.0      0.02326     38.34126    42.09916
  33.0      0.03030     38.33215    42.21389
  48.0      0.02083     38.32305    42.34158
  50.0      0.02000     38.31394    42.48391
  43.0      0.02326     38.30482    42.64243
  42.0      0.02381     38.29569    42.81880
  53.0      0.01887     38.28656    43.01458
  36.0      0.02778     38.27742    43.23131
  54.0      0.01852     38.26828    43.47054
  34.0      0.02941     38.25912    43.73375
  42.0      0.02381     38.24996    44.02239
  42.0      0.02381     38.24080    44.33783
  49.0      0.02041     38.23162    44.68119
  53.0      0.01887     38.22244    45.05346
  45.0      0.02222     38.21326    45.45525
  42.0      0.02381     38.20407    45.88673
  52.0      0.01923     38.19487    46.34735
  47.0      0.02128     38.18566    46.83576
  57.0      0.01754     38.17645    47.34946
  48.0      0.02083     38.16723    47.88445
  58.0      0.01724     38.15800    48.43497
  51.0      0.01961     38.14878    48.99321
  58.0      0.01724     38.13953    49.55727
  55.0      0.01818     38.13029    50.09805
  51.0      0.01961     38.12103    50.60910
  40.0      0.02500     38.11178    51.07416
  49.0      0.02041     38.10251    51.47630
  61.0      0.01639     38.09324    51.79943
  63.0      0.01587     38.08396    52.02988
  60.0      0.01667     38.07467    52.15798
  54.0      0.01852     38.06538    52.17928
  50.0      0.02000     38.05608    52.09527
  60.0      0.01667     38.04678    51.91312
  63.0      0.01587     38.03746    51.64483
  68.0      0.01471     38.02814    51.30570
  45.0      0.02222     38.01881    50.91281
  51.0      0.01961     38.00949    50.48339
  47.0      0.02128     38.00014    50.03362
  48.0      0.02083     37.99080    49.57785
  57.0      0.01754     37.98145    49.12815
  41.0      0.02439     37.97209    48.69434
  48.0      0.02083     37.96272    48.28398
  55.0      0.01818     37.95335    47.90274
  57.0      0.01754     37.94397    47.55480
  35.0      0.02857     37.93459    47.24303
  42.0      0.02381     37.92519    46.96944
  52.0      0.01923     37.91579    46.73530
  52.0      0.01923     37.90638    46.54155
  45.0      0.02222     37.89697    46.38870
  45.0      0.02222     37.88755    46.27719
  64.0      0.01562     37.87813    46.20745
  48.0      0.02083     37.86869    46.18037
  53.0      0.01887     37.85925    46.19534
  52.0      0.01923     37.84981    46.25350
  42.0      0.02381     37.84036    46.35557
  49.0      0.02041     37.83089    46.50244
  57.0      0.01754     37.82143    46.69511
  55.0      0.01818     37.81195    46.93478
  56.0      0.01786     37.80247    47.22269
  44.0      0.02273     37.79298    47.56023
  50.0      0.02000     37.78349    47.94885
  53.0      0.01887     37.77399    48.38991
  51.0      0.01961     37.76448    48.88464
  48.0      0.02083     37.75497    49.43410
  44.0      0.02273     37.74545    50.03888
  50.0      0.02000     37.73592    50.69890
  58.0      0.01724     37.72639    51.41323
  59.0      0.01695     37.71685    52.17848
  48.0      0.02083     37.70730    52.99305
  52.0      0.01923     37.69775    53.84964
  51.0      0.01961     37.68818    54.73934
  60.0      0.01667     37.67862    55.64991
  76.0      0.01316     37.66904    56.56533
  55.0      0.01818     37.65945    57.46553
  60.0      0.01667     37.64986    58.32650
  41.0      0.02439     37.64027    59.12088
  53.0      0.01887     37.63067    59.81944
  56.0      0.01786     37.62106    60.39295
  63.0      0.01587     37.61145    60.81488
  57.0      0.01754     37.60183    61.06408
  52.0      0.01923     37.59219    61.12743
  61.0      0.01639     37.58255    61.00142
  67.0      0.01493     37.57292    60.69263
  52.0      0.01923     37.56326    60.21689
  57.0      0.01754     37.55360    59.59728
  49.0      0.02041     37.54394    58.86141
  52.0      0.01923     37.53428    58.03879
  52.0      0.01923     37.52460    57.15818
  53.0      0.01887     37.51491    56.24593
  62.0      0.01613     37.50522    55.32463
  63.0      0.01587     37.49553    54.41343
  52.0      0.01923     37.48582    53.52682
  52.0      0.01923     37.47610    52.67588
  53.0      0.01887     37.46640    51.86850
  46.0      0.02174     37.45667    51.10989
  46.0      0.02174     37.44693    50.40330
  52.0      0.01923     37.43720    49.75037
  48.0      0.02083     37.42746    49.15155
  44.0      0.02273     37.41770    48.60646
  40.0      0.02500     37.40794    48.11423
  41.0      0.02439     37.39818    47.67348
  50.0      0.02000     37.38840    47.28273
  47.0      0.02128     37.37862    46.94041
  49.0      0.02041     37.36884    46.64492
  48.0      0.02083     37.35904    46.39476
  39.0      0.02564     37.34924    46.18851
  53.0      0.01887     37.33943    46.02502
  52.0      0.01923     37.32962    45.90330
  53.0      0.01887     37.31980    45.82259
  57.0      0.01754     37.30997    45.78234
  59.0      0.01695     37.30014    45.78236
  50.0      0.02000     37.29030    45.82262
  46.0      0.02174     37.28045    45.90340
  59.0      0.01695     37.27059    46.02521
  45.0      0.02222     37.26073    46.18885
  46.0      0.02174     37.25087    46.39524
  47.0      0.02128     37.24099    46.64558
  46.0      0.02174     37.23110    46.94116
  44.0     .            .           .
_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  282.587    250.550    180.00   8.24382  12.66 
   0   1   1 o  241.987    190.188     0.00    5.26065   9.14 
   1   1   0 o  102.499    57.430     180.00   4.75957   1.51 
   0   2   0 o  563.765    253.750    180.00   4.12191   6.30 
   1   1   1 o  437.650    311.434     0.00    3.90544   8.80 
   0   2   1 o  275.094    288.719     0.00    3.52941   4.47 
   0   0   2 o  14374.703  15378.191  180.00   3.41633  38.28 
   0   1   2 o  319.503    325.900    180.00   3.15606   4.64 
   1   2   0 o  2344.053   2409.089   180.00   3.11587  14.93 
   2   1   0 o  12.851     13.513     180.00   3.11587   0.15 
   1   2   1 o  9033.714   9263.451   180.00   2.83500  93.68 
   2   1   1 o  4137.593   4243.291   180.00   2.83500  43.10 
   1   1   2 o  7996.622   7992.424    0.00    2.77539  82.43 
   0   3   0 o  20798.869  20938.199   0.00    2.74794  100.00
   0   2   2 o  3104.539   2890.657   180.00   2.63032  27.24 
   0   3   1 o  1131.312   691.208     0.00    2.54948   8.92 
   2   2   0 o  368.960    238.561     0.00    2.37979   1.30 
   1   2   2 o  657.668    583.317    180.00   2.30216   4.10 
   2   1   2 o  789.157    698.992     0.00    2.30216   4.97 
   3   1   0 o  8850.428   8264.107    0.00    2.28642  27.23 
   1   3   0 o  1230.214   1147.897   180.00   2.28642   3.82 
   2   2   1 o  154.256    125.435    180.00   2.24737   0.97 
   0   1   3 o  68.483     58.324      0.00    2.19531   0.39 
   1   3   1 o  263.381    240.307    180.00   2.16825   1.38 
   3   1   1 o  1519.975   1374.648    0.00    2.16825   8.70 
   0   3   2 o  646.481    561.929     0.00    2.14123   3.45 
   0   4   0 o  914.080    634.370     0.00    2.06096   2.35 
   1   1   3 o  1897.410   1500.187    0.00    2.05445   9.61 
   0   2   3 o  1160.451   971.406     0.00    1.99348   5.42 
   0   4   1 o  102.040    93.426      0.00    1.97315   0.50 
   2   2   2 o  10682.668  10119.985   0.00    1.95272  48.51 
   1   3   2 o  1965.556   1837.202   180.00   1.90014   8.26 
   3   1   2 o  1728.512   1614.970   180.00   1.90014   7.31 
   2   3   0 o  12.009     11.338      0.00    1.89126   0.04 
   3   2   0 o  3129.568   3014.946   180.00   1.89126   6.42 
   2   1   3 o  3563.373   3468.552    0.00    1.83872  14.40 
   1   2   3 o  7290.777   7097.814    0.00    1.83872  29.31 
   2   3   1 o  2714.602   2896.332    0.00    1.82273  10.47 
   3   2   1 o  3026.146   3229.763    0.00    1.82273  11.73 
   1   4   0 o  5898.445   5487.944    0.00    1.79895  10.86 
   4   1   0 o  4620.703   4292.468    0.00    1.79895   8.68 
   0   4   2 o  3805.484   3795.312   180.00   1.76471  13.87 
   0   3   3 o  466.293    550.519    180.00   1.75355   1.64 
   4   1   1 o  13.924     26.056      0.00    1.73966   0.06 
   1   4   1 o  23.403     41.212      0.00    1.73966   0.08 
   0   0   4 o  30374.822  33804.594   0.00    1.70817  17.59 
   0   1   4 o  504.646    662.372    180.00   1.67264   1.67 
   3   2   2 o   1.025      1.102     180.00   1.65464   0.00 
   2   3   2 o  2368.637   2561.114   180.00   1.65464   7.32 
   0   5   0 o  42.517     35.879      0.00    1.64876   0.08 
   2   2   3 o  88.357     81.281     180.00   1.64543   0.24 
   3   1   3 o  891.845    1004.623   180.00   1.61360   2.69 
   1   3   3 o  1271.434   1426.903   180.00   1.61360   3.71 
   1   1   4 o  16.423     16.937      0.00    1.60776   0.05 
   0   5   1 o  924.780    1020.659    0.00    1.60276   2.54 
   4   1   2 o  87.957     87.433      0.00    1.59175   0.28 
   1   4   2 o  553.488    550.367     0.00    1.59175   1.65 
   3   3   0 o  1002.332   1097.728    0.00    1.58652   1.42 
   0   2   4 o   1.069     114.808    180.00   1.57803   0.08 
   4   2   0 o  3299.427   4157.684   180.00   1.55794   4.45 
   2   4   0 o  15.698     25.001     180.00   1.55794   0.05 
   3   3   1 o  1341.807   1502.724    0.00    1.54541   3.57 
   0   4   3 o  -4.087      6.952     180.00   1.52817   0.00 
   4   2   1 o  1113.369   1107.466   180.00   1.51895   2.86 
   2   4   1 o  543.188    540.414    180.00   1.51895   1.35 
   2   1   4 o  1641.501   1723.022   180.00   1.49785   4.15 
   1   2   4 o  870.735    916.684    180.00   1.49785   2.34 
   0   5   2 o  3819.639   3794.487   180.00   1.48488   9.25 
   5   1   0 o  -0.409      0.021      0.00    1.48063   0.01 
   1   5   0 o  1308.105   1381.533   180.00   1.48063   1.60 
   2   3   3 o  2976.219   2917.512   180.00   1.45501   6.89 
   3   2   3 o  179.257    175.063    180.00   1.45501   0.49 
   0   3   4 o  4271.118   4022.259    0.00    1.45072  10.20 
   1   5   1 o  4551.925   4513.652   180.00   1.44705  10.34 
   5   1   1 o  650.064    644.451    180.00   1.44705   1.52 
   3   3   2 o  1033.179   1103.391    0.00    1.43893   2.45 
   2   4   2 o  759.324    926.488     0.00    1.41750   1.62 
   4   2   2 o  374.927    460.881     0.00    1.41750   0.83 
   1   4   3 o  90.304     131.243    180.00   1.41170   0.19 
   4   1   3 o  290.816    424.971    180.00   1.41170   0.63 
   2   2   4 o  -1.737     19.159     180.00   1.38769   0.00 
   0   6   0 o  265.540    474.184     0.00    1.37397   0.29 
   3   1   4 o  37.557     42.672      0.00    1.36844   0.07 
   1   3   4 o  160.712    187.425    180.00   1.36844   0.34 
   1   5   2 o  964.948    1262.745    0.00    1.35853   1.92 
   5   1   2 o  239.068    312.820    180.00   1.35853   0.47 
   4   3   0 o  367.891    453.223     0.00    1.35528   0.36 
   3   4   0 o  226.223    277.539    180.00   1.35528   0.22 
   0   1   5 o  21.103     54.311      0.00    1.34814   0.04 
   0   6   1 o  -0.387      0.541      0.00    1.34701   0.00 
   0   5   3 o  97.460     165.146     0.00    1.33554   0.19 
   3   4   1 o  2223.259   2175.798    0.00    1.32938   4.12 
   4   3   1 o  158.701    155.362    180.00   1.32938   0.29 
   5   2   0 o  1744.656   1840.239    0.00    1.32007   1.58 
   2   5   0 o  4312.094   4551.079    0.00    1.32007   3.95 
   0   4   4 o  106.299    101.644     0.00    1.31516   0.21 
   1   1   5 o  273.260    281.242     0.00    1.31347   0.51 
   3   3   3 o  136.652    47.458     180.00   1.30181   0.27 
   0   2   5 o  331.156    283.094     0.00    1.29711   0.60 
   5   2   1 o  288.945    266.023    180.00   1.29610   0.53 
   2   5   1 o  1026.659   947.754    180.00   1.29610   1.84 
   2   4   3 o  485.231    429.596     0.00    1.28588   0.84 
   4   2   3 o  2857.284   2527.339    0.00    1.28588   5.00 
   0   6   2 o  1149.346   1014.508    0.00    1.27474   2.08 
   3   2   4 o  1533.442   1210.628   180.00   1.26766   2.67 
   2   3   4 o  21.751     16.118      0.00    1.26766   0.05 
   4   3   2 o  2829.353   2848.328   180.00   1.25977   4.75 
   3   4   2 o  52.944     53.391     180.00   1.25977   0.11 
   1   6   0 o  1548.377   1366.591   180.00   1.25717   1.28 
   6   1   0 o  772.957    679.293    180.00   1.25717   0.66 
   2   1   5 o  1322.078   1069.201   180.00   1.25147   2.29 
   1   2   5 o  2931.124   2372.409   180.00   1.25147   5.05 
   1   5   3 o  3505.522   3152.379    0.00    1.24137   5.82 
   5   1   3 o  95.524     83.897      0.00    1.24137   0.19 
   4   1   4 o  2391.814   2132.531    0.00    1.23871   4.00 
   1   4   4 o  1659.671   1481.488    0.00    1.23871   2.75 
   1   6   1 o  151.305    147.534    180.00   1.23642   0.25 
   6   1   1 o  344.973    336.858    180.00   1.23642   0.55 
   5   2   2 o  5970.593   5069.058    0.00    1.23134   9.56 
   2   5   2 o  878.999    742.437     0.00    1.23134   1.45 
   0   3   5 o  199.793    104.837     0.00    1.22359   0.31 
   4   4   0 o  5992.538   3505.501    0.00    1.18989   4.51 
   0   5   4 o  245.709    166.051     0.00    1.18630   0.37 
   2   2   5 o  173.530    132.419    180.00   1.18505   0.27 
   6   1   2 o  780.640    583.211     0.00    1.17982   1.14 
   1   6   2 o   0.409      0.325     180.00   1.17982   0.00 
   0   7   0 o   2.253      1.178      0.00    1.17769   0.00 
   5   3   0 o  1374.103   922.254     0.00    1.17769   1.00 
   3   5   0 o  46.941     31.218      0.00    1.17769   0.03 
   0   6   3 o  321.661    198.770    180.00   1.17647   0.47 
   3   1   5 o  593.247    469.774     0.00    1.17300   0.90 
   1   3   5 o  218.655    176.385    180.00   1.17300   0.31 
   4   4   1 o  1250.091   1017.466   180.00   1.17225   1.78 
   3   4   3 o  3725.876   3064.552   180.00   1.16467   5.38 
   4   3   3 o   0.111      0.060     180.00   1.16467   0.00 
   3   3   4 o  739.844    544.905     0.00    1.16247   1.08 
   3   5   1 o  114.698    70.581     180.00   1.16058   0.16 
   5   3   1 o  74.216     46.038      0.00    1.16058   0.10 
   0   7   1 o   1.144      0.449      0.00    1.16058   0.00 
   2   4   4 o  2006.235   1533.296   180.00   1.15108   2.93 
   4   2   4 o  2976.225   2274.221   180.00   1.15108   4.34 
   2   6   0 o  101.990    74.104     180.00   1.14321   0.07 
   6   2   0 o  425.929    303.415    180.00   1.14321   0.31 
   5   2   3 o  256.659    192.036     0.00    1.14210   0.38 
   2   5   3 o  1303.100   987.225     0.00    1.14210   1.85 
   0   4   5 o  112.728    87.996      0.00    1.13892   0.17 
   0   0   6 o  11680.188  9193.012   180.00   1.13878   2.82 
   0   1   6 o  575.971    385.674    180.00   1.12807   0.85 
   6   2   1 o   8.725      5.314     180.00   1.12754   0.01 
   2   6   1 o  192.949    116.753     0.00    1.12754   0.26 
   4   4   2 o  453.454    223.265    180.00   1.12369   0.61 
   5   1   4 o  163.270    135.805    180.00   1.11883   0.25 
   1   5   4 o  2810.044   2371.187   180.00   1.11883   3.96 
   5   3   2 o  2625.020   2530.035   180.00   1.11339   3.66 
   3   5   2 o  1571.979   1515.706   180.00   1.11339   2.17 
   0   7   2 o  1479.693   1426.583   180.00   1.11339   2.04 
   3   2   5 o  2087.911   1642.343    0.00    1.10765   2.92 
   2   3   5 o  894.648    701.782     0.00    1.10765   1.26 
   1   1   6 o  3600.797   2803.062    0.00    1.10752   5.12 
   6   1   3 o  428.779    319.912     0.00    1.10063   0.57 
   1   6   3 o  51.051     37.475     180.00   1.10063   0.07 
   0   2   6 o  437.413    331.373    180.00   1.09766   0.61 
   7   1   0 o  4620.993   3364.384    0.00    1.09192   3.12 
   1   7   0 o  1086.122   789.620     0.00    1.09192   0.74 
   4   1   5 o   2.372      0.928      0.00    1.08818   0.00 
   1   4   5 o  10.405      4.794      0.00    1.08818   0.01 
   6   2   2 o  140.231    104.630     0.00    1.08412   0.19 
   2   6   2 o  1123.887   842.450    180.00   1.08412   1.47 
   7   1   1 o  137.405    35.078      0.00    1.07824   0.17 
   1   7   1 o  208.024    49.388     180.00   1.07824   0.27 
   0   6   4 o  503.510    330.689     0.00    1.07061   0.66 
   1   2   6 o   6.507      4.327     180.00   1.06958   0.01 
   2   1   6 o  551.469    358.194    180.00   1.06958   0.74 
   3   4   4 o  654.500    376.442    180.00   1.06170   0.85 
   4   3   4 o  341.172    198.311     0.00    1.06170   0.43 
   4   5   0 o  81.911     43.814      0.00    1.05551   0.05 
   5   4   0 o  229.836    117.562    180.00   1.05551   0.15 
   4   4   3 o   5.924      2.897      0.00    1.05464   0.01 
   0   5   5 o  863.161    664.381     0.00    1.05213   1.11 
   0   3   6 o  181.030    141.677    180.00   1.05202   0.24 
   0   7   3 o  548.915    495.653    180.00   1.04611   0.71 
   3   5   3 o  238.332    215.261     0.00    1.04611   0.31 
   5   3   3 o  67.937     61.372     180.00   1.04611   0.09 
   2   5   4 o  1006.843   908.876     0.00    1.04451   1.33 
   5   2   4 o   0.603      0.400      0.00    1.04451   0.00 
   4   5   1 o  515.199    441.543    180.00   1.04314   0.67 
   5   4   1 o  719.747    619.085     0.00    1.04314   0.92 
   7   1   2 o  272.988    216.481    180.00   1.04009   0.35 
   1   7   2 o  1391.795   1101.059    0.00    1.04009   1.80 
   6   3   0 o  133.208    106.554    180.00   1.03862   0.08 
   3   6   0 o  20.687     16.369     180.00   1.03862   0.01 
   3   3   5 o  1024.505   826.096     0.00    1.03540   1.36 
   0   8   0 o  2356.752   1929.753    0.00    1.03048   1.52 
   4   2   5 o  363.836    342.252    180.00   1.02733   0.50 
   2   4   5 o  157.939    149.042    180.00   1.02733   0.21 
   2   2   6 o  1726.242   1634.386    0.00    1.02723   2.36 
   6   3   1 o  540.733    532.808     0.00    1.02683   0.71 
   3   6   1 o  2173.062   2141.400    0.00    1.02683   2.83 
   2   6   3 o  104.390    140.118     0.00    1.02172   0.13 
   6   2   3 o   9.023     12.217      0.00    1.02172   0.01 
   3   1   6 o  1848.187   2342.284   180.00   1.01934   2.49 
   1   3   6 o  49.562     66.342     180.00   1.01934   0.08 
   0   8   1 o   5.899      7.622     180.00   1.01895   0.01 
   1   6   4 o  691.622    692.657    180.00   1.01251   0.93 
   6   1   4 o  1408.030   1410.111   180.00   1.01251   1.87 
   4   5   2 o  33.907     22.737     180.00   1.00848   0.05 
   5   4   2 o  134.422    94.650     180.00   1.00848   0.18 
   7   2   0 o  648.257    565.389    180.00   1.00714   0.43 
   2   7   0 o  568.410    494.940    180.00   1.00714   0.38 
   5   1   5 o  338.584    319.533    180.00   1.00420   0.46 
   1   5   5 o  2031.705   1919.603   180.00   1.00420   2.73 
   0   4   6 o  909.405    1027.622   180.00   0.99674   1.30 
   7   2   1 o  35.371     42.989      0.00    0.99638   0.05 
   2   7   1 o  290.150    348.990     0.00    0.99638   0.41 
   3   6   2 o  1705.812   2067.477    0.00    0.99372   2.31 
   6   3   2 o  1475.835   1791.745    0.00    0.99372   2.02 
   0   8   2 o  2436.545   2598.262   180.00   0.98657   3.27 
   7   1   3 o  392.716    501.774    180.00   0.98461   0.50 
   1   7   3 o   4.976      6.952      0.00    0.98461   0.01 
   4   4   4 o  2207.842   2460.547    0.00    0.97636   3.06 
   2   3   6 o  552.221    661.997    180.00   0.97558   0.77 
   3   2   6 o   5.170      6.040      0.00    0.97558   0.01 
   0   7   4 o  16.268     16.525      0.00    0.96958   0.02 
   3   5   4 o  35.646     36.211      0.00    0.96958   0.05 
   5   3   4 o  339.926    345.596     0.00    0.96958   0.46 
   0   1   7 o   5.462      5.024     180.00   0.96932   0.01 
   0   6   5 o   0.310      0.299     180.00   0.96890   0.00 
   2   7   2 o  17.011     36.904      0.00    0.96604   0.03 
   7   2   2 o  10.838     19.717     180.00   0.96604   0.01 
   8   1   0 o  80.201     110.507    180.00   0.96487   0.05 
   1   8   0 o  276.381    380.996     0.00    0.96487   0.18 
   4   3   5 o  75.119     85.853     180.00   0.96228   0.10 
   3   4   5 o  567.171    650.795     0.00    0.96228   0.78 
   4   1   6 o  83.883     100.579     0.00    0.96220   0.12 
   1   4   6 o  93.589     113.742     0.00    0.96220   0.14 
   4   5   3 o  267.820    261.681     0.00    0.95767   0.37 
   5   4   3 o  203.985    199.395    180.00   0.95767   0.27 
   1   1   7 o   2.048      1.589      0.00    0.95619   0.01 
   8   1   1 o  115.497    119.889    180.00   0.95539   0.15 
   1   8   1 o  142.124    147.831    180.00   0.95539   0.19 
   5   5   0 o  890.875    1398.169    0.00    0.95191   0.61 
   6   2   4 o  633.245    717.414    180.00   0.95007   0.90 
   2   6   4 o   2.040      2.933     180.00   0.95007   0.01 
   0   2   7 o   5.255      6.329      0.00    0.94983   0.01 
   5   2   5 o  81.041     114.048    180.00   0.94943   0.13 
   2   5   5 o  249.498    345.758    180.00   0.94943   0.37 
   4   6   0 o  63.111     71.991      0.00    0.94563   0.04 
   6   4   0 o  368.524    422.032    180.00   0.94563   0.26 
   6   3   3 o   2.622      3.612      0.00    0.94500   0.01 
   3   6   3 o  711.416    799.726    180.00   0.94500   1.01 
   5   5   1 o  338.044    512.025    180.00   0.94281   0.48 
   0   8   3 o  14.040     72.974      0.00    0.93885   0.02 
   0   5   6 o  655.488    695.621    180.00   0.93700   0.98 
   6   4   1 o  110.738    117.815     0.00    0.93670   0.16 
   4   6   1 o   0.107      0.130      0.00    0.93670   0.00 
   1   2   7 o  1011.760   1095.338    0.00    0.93146   1.49 
   2   1   7 o  631.964    684.538     0.00    0.93146   0.94 
   1   8   2 o   5.755      8.369     180.00   0.92854   0.01 
   8   1   2 o  258.562    327.523    180.00   0.92854   0.38 
   3   7   0 o  468.111    596.665    180.00   0.92750   0.34 
   7   3   0 o   1.025      1.808      0.00    0.92750   0.00 
   1   6   5 o  92.311     114.375    180.00   0.92520   0.14 
   6   1   5 o  80.532     99.435     180.00   0.92520   0.12 
   3   3   6 o  452.216    558.073     0.00    0.92513   0.69 
   2   7   3 o  95.248     139.814    180.00   0.92110   0.16 
   7   2   3 o  145.877    204.949    180.00   0.92110   0.22 
   7   1   4 o  1965.773   2259.906    0.00    0.92001   2.92 
   1   7   4 o  147.693    171.532     0.00    0.92001   0.24 
   0   3   7 o  47.034     54.030     180.00   0.91979   0.07 
   4   2   6 o  143.304    174.762     0.00    0.91936   0.21 
   2   4   6 o  123.852    150.281    180.00   0.91936   0.18 
   3   7   1 o  109.330    142.395     0.00    0.91907   0.18 
   7   3   1 o  101.409    130.852     0.00    0.91907   0.16 
   5   5   2 o  875.063    974.600     0.00    0.91698   1.29 
   0   9   0 o  450.180    391.313     0.00    0.91598   0.32 
   4   6   2 o  84.285     36.821     180.00   0.91136   0.12 
   6   4   2 o  52.952     25.484     180.00   0.91136   0.07 
   0   9   1 o  436.370    271.643     0.00    0.90786   0.62 
   2   2   7 o   9.136      5.302      0.00    0.90308   0.01 
   5   1   6 o  366.422    284.245    180.00   0.90267   0.54 
   1   5   6 o  14.534     11.088      0.00    0.90267   0.02 
   8   2   0 o  352.794    339.105     0.00    0.89947   0.26 
   2   8   0 o  824.631    791.062     0.00    0.89947   0.63 
   4   5   4 o  134.414    121.695    180.00   0.89792   0.21 
   5   4   4 o  156.843    142.054    180.00   0.89792   0.24 
   1   3   7 o  21.544     18.912     180.00   0.89771   0.03 
   3   1   7 o  330.035    290.773    180.00   0.89771   0.52 
   4   4   5 o  836.691    713.007    180.00   0.89738   1.23 
   7   3   2 o  203.902    92.058     180.00   0.89510   0.30 
   3   7   2 o  45.469     22.152     180.00   0.89510   0.06 
   5   3   5 o  29.015     12.495      0.00    0.89211   0.04 
   0   7   5 o  46.163     20.996     180.00   0.89211   0.06 
   3   5   5 o  27.053     11.339     180.00   0.89211   0.04 
   8   2   1 o  518.172    217.395     0.00    0.89178   0.75 
   2   8   1 o  88.476     38.074      0.00    0.89178   0.13 
   8   1   3 o  28.558      8.918     180.00   0.88843   0.04 
   1   8   3 o  307.073    97.495      0.00    0.88843   0.45 
   6   3   4 o  16.268      7.366     180.00   0.88745   0.02 
   3   6   4 o  19.740      8.922     180.00   0.88745   0.03 
   0   9   2 o  965.673    629.471     0.00    0.88473   1.49 
   0   8   4 o  989.067    631.638     0.00    0.88235   1.54 
   0   4   7 o  69.268     43.040     180.00   0.88216   0.11 
   5   5   3 o  677.771    368.713     0.00    0.87829   1.06 
   2   6   5 o  250.301    146.387     0.00    0.87684   0.39 
   6   2   5 o   0.979      0.507     180.00   0.87684   0.00 
   0   6   6 o  1067.191   603.322     0.00    0.87677   1.74 
   4   6   3 o   9.319      3.721     180.00   0.87335   0.01 
   6   4   3 o  89.312     33.657     180.00   0.87335   0.14 
   3   4   6 o  102.982    66.016     180.00   0.87186   0.19 
   4   3   6 o  1204.411   807.557    180.00   0.87186   2.00 
   8   2   2 o  1632.014   1458.713    0.00    0.86983   2.73 
   2   8   2 o  165.532    147.493     0.00    0.86983   0.28 
_reflns_number_total                   312
_reflns_limit_h_min                    0
_reflns_limit_h_max                    9
_reflns_limit_k_min                    0
_reflns_limit_k_max                    9
_reflns_limit_l_min                    0
_reflns_limit_l_max                    8
_reflns_d_resolution_high              0.870
_reflns_d_resolution_low               8.244
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
