data_APS-23A_publ

_pd_block_id
  2010-01-22T09:51|APS-23A|Matthias_Gottschalk|STOE_Stadi_P

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2010-01-22T09:51
_audit_author_name                     "Matthias Gottschalk"
_audit_update_record
; 2010-01-22T09:51  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                0.02
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           40
_refine_ls_goodness_of_fit_all         1.02
_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                         9.51113(11)
_cell_length_b                         9.51113
_cell_length_c                         6.83226(9)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           535.253(15)
_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       0.0009(5)    1.0        Uiso   0.0264(8)     4
Ca
Ca2    -0.00416(34)  0.25138(28)  0.25         1.0        Uiso   0.0298(7)     6
P 
P1      0.3712(4)    0.4028(4)    0.25         1.0        Uiso   0.0272(9)     6
O 
O1      0.4872(7)    0.3329(7)    0.25         1.0        Uiso   0.0155(19)    6
O 
O2      0.4640(8)    0.5886(8)    0.25         1.0        Uiso   0.0263(22)    6
O 
O3      0.2610(5)    0.3478(5)    0.0685(6)    1.0        Uiso   0.0186(14)   12
F 
F1      0.0          0.0          0.25         0.464(16)  Uiso   0.024(6)      2
Cl
Cl1     0.0          0.0          0.4138(19)   0.268(8)   Uiso   0.048(6)      4
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ca5 Cl0.54 F0.46 O12 P3"
_chemical_formula_weight               513.14
_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               3.429(7)  .     -2_664  N
  Ca1       Ca1               3.404(7)  .     -2_665  N
  Ca1       Ca2             3.9677(27)  .      1_655  N
  Ca1       Ca2             4.0201(26)  .      2_654  N
  Ca1       Ca2             3.9685(27)  .      3_665  N
  Ca1       Ca2             4.0207(26)  .      4_664  N
  Ca1       Ca2             3.9682(27)  .      5_555  N
  Ca1       Ca2             4.0210(26)  .      6_554  N
  Ca1       P1              3.6184(31)  .      1_555  N
  Ca1       P1              3.2041(30)  .      2_654  N
  Ca1       P1              3.6176(31)  .      3_655  N
  Ca1       P1              3.2049(30)  .      4_664  N
  Ca1       P1              3.6179(31)  .      5_665  N
  Ca1       P1              3.2044(30)  .      6_554  N
  Ca1       O1                2.409(5)  .      1_555  N
  Ca1       O1                2.409(5)  .      3_655  N
  Ca1       O1                2.409(5)  .      5_665  N
  Ca1       O2                2.441(5)  .      2_654  N
  Ca1       O2                2.442(5)  .      4_664  N
  Ca1       O2                2.441(5)  .      6_554  N
  Ca1       O3                2.795(4)  .     -1_665  N
  Ca1       O3                2.794(4)  .     -3_555  N
  Ca1       O3                2.794(4)  .     -5_655  N
  Ca2       Ca1             3.9677(27)  .      1_455  N
  Ca2       Ca1             4.0210(26)  .      2_555  N
  Ca2       Ca1             4.0207(26)  .     -1_665  N
  Ca2       Ca1             3.9685(27)  .     -2_565  N
  Ca2       Ca2             4.1812(13)  .      2_554  N
  Ca2       Ca2             4.1812(13)  .      2_555  N
  Ca2       Ca2               4.176(4)  .      3_555  N
  Ca2       Ca2               4.176(4)  .      5_555  N
  Ca2       Ca2             4.1812(13)  .      6_554  N
  Ca2       Ca2             4.1812(13)  .      6_555  N
  Ca2       P1                3.111(4)  .      1_555  N
  Ca2       P1                3.379(4)  .      3_555  N
  Ca2       P1                3.432(4)  .      5_565  N
  Ca2       O1                2.782(7)  .      3_555  N
  Ca2       O2                2.348(6)  .      5_565  N
  Ca2       O3                2.535(5)  .      1_555  N
  Ca2       O3                2.331(4)  .      2_555  N
  Ca2       O3                2.535(5)  .     -4_555  N
  Ca2       O3                2.331(4)  .     -5_555  N
  Ca2       F1              2.4109(22)  .      1_555  N
  Ca2       Cl1               2.658(5)  .      1_555  N
  Ca2       Cl1               3.330(9)  .      2_554  N
  Ca2       Cl1               3.330(9)  .     -1_556  N
  Ca2       Cl1               2.658(5)  .     -2_555  N
  P1        Ca1             3.6184(31)  .      1_555  N
  P1        Ca1             3.2044(30)  .      2_555  N
  P1        Ca1             3.2049(30)  .     -1_665  N
  P1        Ca1             3.6176(31)  .     -2_665  N
  P1        Ca2               3.111(4)  .      1_555  N
  P1        Ca2               3.432(4)  .      3_665  N
  P1        Ca2               3.379(4)  .      5_555  N
  P1        O1                1.547(7)  .      1_555  N
  P1        O2                1.530(6)  .      1_555  N
  P1        O3                1.537(4)  .      1_555  N
  P1        O3                1.537(4)  .     -4_555  N
  O1        Ca1               2.409(5)  .      1_555  N
  O1        Ca1               2.409(5)  .     -2_665  N
  O1        Ca2               2.782(7)  .      5_555  N
  O1        P1                1.547(7)  .      1_555  N
  O2        Ca1               2.441(5)  .      2_555  N
  O2        Ca1               2.442(5)  .     -1_665  N
  O2        Ca2               2.348(6)  .      3_665  N
  O2        P1                1.530(6)  .      1_555  N
  O3        Ca1               2.795(4)  .     -1_665  N
  O3        Ca2               2.535(5)  .      1_555  N
  O3        Ca2               2.331(4)  .      6_554  N
  O3        P1                1.537(4)  .      1_555  N
  F1        Ca2             2.4109(22)  .      1_555  N
  F1        Ca2             2.4109(22)  .      3_555  N
  F1        Ca2             2.4109(22)  .      5_555  N
  F1        Cl1              1.119(13)  .      1_555  N
  F1        Cl1              2.297(13)  .      2_554  N
  F1        Cl1              2.297(13)  .     -1_556  N
  F1        Cl1              1.119(13)  .     -2_555  N
  Cl1       Ca2               2.658(5)  .      1_555  N
  Cl1       Ca2               3.330(9)  .      2_555  N
  Cl1       Ca2               2.658(5)  .      3_555  N
  Cl1       Ca2               3.330(9)  .      4_555  N
  Cl1       Ca2               2.658(5)  .      5_555  N
  Cl1       Ca2               3.330(9)  .      6_555  N
  Cl1       F1               1.119(13)  .      1_555  N
  Cl1       F1               2.297(13)  .      2_555  N
  Cl1       Cl1              1.177(26)  .     -1_556  N
  Cl1       Cl1              2.239(26)  .     -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                57.67(7)     -2_664  .      2_654  N
  Ca1       Ca1       P1                57.65(7)     -2_664  .      4_664  N
  Ca1       Ca1       P1                57.65(7)     -2_664  .      6_554  N
  Ca1       Ca1       O1              134.92(12)     -2_665  .      1_555  N
  Ca1       Ca1       O1              134.96(12)     -2_665  .      3_655  N
  Ca1       Ca1       O1              134.95(12)     -2_665  .      5_665  N
  Ca1       Ca1       O2               45.40(14)     -2_665  .      2_654  N
  Ca1       Ca1       O2               45.39(13)     -2_665  .      4_664  N
  Ca1       Ca1       O2               45.39(14)     -2_665  .      6_554  N
  Ca1       Ca1       O3               80.23(10)     -2_665  .     -1_665  N
  Ca1       Ca1       O3               80.22(10)     -2_665  .     -3_555  N
  Ca1       Ca1       O3               80.25(11)     -2_665  .     -5_655  N
  Ca1       Ca1       P1               122.36(7)     -2_665  .      2_654  N
  Ca1       Ca1       P1               122.33(7)     -2_665  .      4_664  N
  Ca1       Ca1       P1               122.34(7)     -2_665  .      6_554  N
  Ca1       Ca1       O1               45.05(12)     -2_666  .      1_555  N
  Ca1       Ca1       O1               45.05(12)     -2_666  .      3_655  N
  Ca1       Ca1       O1               45.06(12)     -2_666  .      5_665  N
  Ca1       Ca1       O2              134.62(14)     -2_666  .      2_654  N
  Ca1       Ca1       O2              134.58(13)     -2_666  .      4_664  N
  Ca1       Ca1       O2              134.62(14)     -2_666  .      6_554  N
  Ca1       Ca1       O3               99.76(10)     -2_666  .     -1_665  N
  Ca1       Ca1       O3               99.76(10)     -2_666  .     -3_555  N
  Ca1       Ca1       O3               99.78(11)     -2_666  .     -5_655  N
  P1        Ca1       P1                94.05(9)      2_654  .      4_664  N
  P1        Ca1       P1                94.06(9)      2_654  .      6_554  N
  P1        Ca1       O1              166.44(16)      2_654  .      1_555  N
  P1        Ca1       O1               98.03(13)      2_654  .      3_655  N
  P1        Ca1       O1               91.29(12)      2_654  .      5_665  N
  P1        Ca1       O2               27.43(14)      2_654  .      2_654  N
  P1        Ca1       O2               98.84(17)      2_654  .      4_664  N
  P1        Ca1       O2               66.86(16)      2_654  .      6_554  N
  P1        Ca1       O3               93.82(12)      2_654  .     -1_665  N
  P1        Ca1       O3              122.60(13)      2_654  .     -3_555  N
  P1        Ca1       O3                28.66(9)      2_654  .     -5_655  N
  P1        Ca1       P1                94.05(9)      4_664  .      6_554  N
  P1        Ca1       O1               91.27(12)      4_664  .      1_555  N
  P1        Ca1       O1              166.41(16)      4_664  .      3_655  N
  P1        Ca1       O1               98.00(13)      4_664  .      5_665  N
  P1        Ca1       O2               66.84(16)      4_664  .      2_654  N
  P1        Ca1       O2               27.42(14)      4_664  .      4_664  N
  P1        Ca1       O2               98.84(17)      4_664  .      6_554  N
  P1        Ca1       O3                28.65(9)      4_664  .     -1_665  N
  P1        Ca1       O3               93.81(12)      4_664  .     -3_555  N
  P1        Ca1       O3              122.59(13)      4_664  .     -5_655  N
  P1        Ca1       O1               98.00(13)      6_554  .      1_555  N
  P1        Ca1       O1               91.29(12)      6_554  .      3_655  N
  P1        Ca1       O1              166.44(16)      6_554  .      5_665  N
  P1        Ca1       O2               98.85(17)      6_554  .      2_654  N
  P1        Ca1       O2               66.84(16)      6_554  .      4_664  N
  P1        Ca1       O2               27.42(14)      6_554  .      6_554  N
  P1        Ca1       O3              122.58(13)      6_554  .     -1_665  N
  P1        Ca1       O3                28.66(9)      6_554  .     -3_555  N
  P1        Ca1       O3               93.83(12)      6_554  .     -5_655  N
  O1        Ca1       O1               75.60(18)      1_555  .      3_655  N
  O1        Ca1       O1               75.60(18)      1_555  .      5_665  N
  O1        Ca1       O2              153.15(20)      1_555  .      2_654  N
  O1        Ca1       O2               91.61(14)      1_555  .      4_664  N
  O1        Ca1       O2              124.57(19)      1_555  .      6_554  N
  O1        Ca1       O3               84.91(16)      1_555  .     -1_665  N
  O1        Ca1       O3               69.36(16)      1_555  .     -3_555  N
  O1        Ca1       O3              143.19(18)      1_555  .     -5_655  N
  O1        Ca1       O1               75.61(18)      3_655  .      5_665  N
  O1        Ca1       O2              124.60(19)      3_655  .      2_654  N
  O1        Ca1       O2              153.16(20)      3_655  .      4_664  N
  O1        Ca1       O2               91.64(14)      3_655  .      6_554  N
  O1        Ca1       O3              143.17(18)      3_655  .     -1_665  N
  O1        Ca1       O3               84.93(16)      3_655  .     -3_555  N
  O1        Ca1       O3               69.38(16)      3_655  .     -5_655  N
  O1        Ca1       O2               91.63(14)      5_665  .      2_654  N
  O1        Ca1       O2              124.56(19)      5_665  .      4_664  N
  O1        Ca1       O2              153.19(20)      5_665  .      6_554  N
  O1        Ca1       O3               69.36(16)      5_665  .     -1_665  N
  O1        Ca1       O3              143.17(18)      5_665  .     -3_555  N
  O1        Ca1       O3               84.93(16)      5_665  .     -5_655  N
  O2        Ca1       O2               76.13(21)      2_654  .      4_664  N
  O2        Ca1       O2               76.14(21)      2_654  .      6_554  N
  O2        Ca1       O3               68.41(17)      2_654  .     -1_665  N
  O2        Ca1       O3              124.99(19)      2_654  .     -3_555  N
  O2        Ca1       O3               55.75(15)      2_654  .     -5_655  N
  O2        Ca1       O2               76.13(21)      4_664  .      6_554  N
  O2        Ca1       O3               55.74(15)      4_664  .     -1_665  N
  O2        Ca1       O3               68.40(17)      4_664  .     -3_555  N
  O2        Ca1       O3              124.99(19)      4_664  .     -5_655  N
  O2        Ca1       O3              124.98(19)      6_554  .     -1_665  N
  O2        Ca1       O3               55.75(15)      6_554  .     -3_555  N
  O2        Ca1       O3               68.42(17)      6_554  .     -5_655  N
  O3        Ca1       O3               117.17(6)     -1_665  .     -3_555  N
  O3        Ca1       O3               117.19(6)     -1_665  .     -5_655  N
  O3        Ca1       O3               117.20(6)     -3_555  .     -5_655  N
  P1        Ca2       O1              173.06(16)      1_555  .      3_555  N
  P1        Ca2       O2               69.52(19)      1_555  .      5_565  N
  P1        Ca2       O3                29.40(9)      1_555  .      1_555  N
  P1        Ca2       O3              108.27(11)      1_555  .      2_555  N
  P1        Ca2       O3                29.40(9)      1_555  .     -4_556  N
  P1        Ca2       O3              108.27(11)      1_555  .     -5_555  N
  P1        Ca2       F1                82.83(9)      1_555  .      1_555  N
  P1        Ca2       Cl1               83.50(8)      1_555  .      1_555  N
  P1        Ca2       Cl1               84.81(6)      1_555  .      2_554  N
  P1        Ca2       Cl1               84.81(6)      1_555  .     -1_556  N
  P1        Ca2       Cl1               83.50(8)      1_555  .     -2_556  N
  O1        Ca2       O2              103.54(24)      3_555  .      5_565  N
  O1        Ca2       O3               150.41(9)      3_555  .      1_555  N
  O1        Ca2       O3               70.60(11)      3_555  .      2_555  N
  O1        Ca2       O3               150.41(9)      3_555  .     -4_556  N
  O1        Ca2       O3               70.60(11)      3_555  .     -5_555  N
  O1        Ca2       F1              104.11(16)      3_555  .      1_555  N
  O1        Ca2       Cl1             102.78(14)      3_555  .      1_555  N
  O1        Ca2       Cl1             100.17(11)      3_555  .      2_554  N
  O1        Ca2       Cl1             100.17(11)      3_555  .     -1_556  N
  O1        Ca2       Cl1             102.78(14)      3_555  .     -2_556  N
  O2        Ca2       O3               74.45(17)      5_565  .      1_555  N
  O2        Ca2       O3               86.92(14)      5_565  .      2_555  N
  O2        Ca2       O3               74.45(17)      5_565  .     -4_556  N
  O2        Ca2       O3               86.92(14)      5_565  .     -5_555  N
  O2        Ca2       F1              152.35(20)      5_565  .      1_555  N
  O2        Ca2       Cl1             143.46(20)      5_565  .      1_555  N
  O2        Ca2       Cl1             129.89(16)      5_565  .      2_554  N
  O2        Ca2       Cl1             129.89(16)      5_565  .     -1_556  N
  O2        Ca2       Cl1             143.46(20)      5_565  .     -2_556  N
  O3        Ca2       O3              137.45(18)      1_555  .      2_555  N
  O3        Ca2       O3               58.58(19)      1_555  .     -4_556  N
  O3        Ca2       O3                79.82(8)      1_555  .     -5_555  N
  O3        Ca2       F1               81.51(10)      1_555  .      1_555  N
  O3        Ca2       Cl1              94.13(17)      1_555  .      1_555  N
  O3        Ca2       Cl1              63.61(11)      1_555  .      2_554  N
  O3        Ca2       Cl1             103.33(13)      1_555  .     -1_556  N
  O3        Ca2       Cl1              70.12(14)      1_555  .     -2_556  N
  O3        Ca2       O3                79.82(8)      2_555  .     -4_556  N
  O3        Ca2       O3              137.97(21)      2_555  .     -5_555  N
  O3        Ca2       F1              102.25(13)      2_555  .      1_555  N
  O3        Ca2       Cl1              78.42(28)      2_555  .      1_555  N
  O3        Ca2       Cl1             142.89(21)      2_555  .      2_554  N
  O3        Ca2       Cl1              60.64(18)      2_555  .     -1_556  N
  O3        Ca2       Cl1             125.84(27)      2_555  .     -2_556  N
  O3        Ca2       O3              137.45(18)     -4_556  .     -5_555  N
  O3        Ca2       F1               81.51(10)     -4_556  .      1_555  N
  O3        Ca2       Cl1              70.12(14)     -4_556  .      1_555  N
  O3        Ca2       Cl1             103.33(13)     -4_556  .      2_554  N
  O3        Ca2       Cl1              63.61(11)     -4_556  .     -1_556  N
  O3        Ca2       Cl1              94.13(17)     -4_556  .     -2_556  N
  O3        Ca2       F1              102.25(13)     -5_555  .      1_555  N
  O3        Ca2       Cl1             125.84(27)     -5_555  .      1_555  N
  O3        Ca2       Cl1              60.64(18)     -5_555  .      2_554  N
  O3        Ca2       Cl1             142.89(21)     -5_555  .     -1_556  N
  O3        Ca2       Cl1              78.42(28)     -5_555  .     -2_556  N
  F1        Ca2       Cl1              24.91(26)      1_555  .      1_555  N
  F1        Ca2       Cl1              43.61(16)      1_555  .      2_554  N
  F1        Ca2       Cl1              43.61(16)      1_555  .     -1_556  N
  F1        Ca2       Cl1              24.91(26)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1              68.52(11)      1_555  .      2_554  N
  Cl1       Ca2       Cl1                18.7(4)      1_555  .     -1_556  N
  Cl1       Ca2       Cl1                49.8(5)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1              87.22(32)      2_554  .     -1_556  N
  Cl1       Ca2       Cl1                18.7(4)      2_554  .     -2_556  N
  Cl1       Ca2       Cl1              68.52(11)     -1_556  .     -2_556  N
  Ca1       P1        Ca1              64.68(14)      2_555  .     -1_665  N
  Ca1       P1        Ca2               79.08(8)      2_555  .      1_555  N
  Ca1       P1        O1              136.06(18)      2_555  .      1_555  N
  Ca1       P1        O2               47.29(19)      2_555  .      1_555  N
  Ca1       P1        O3              111.96(23)      2_555  .      1_555  N
  Ca1       P1        O3               60.68(17)      2_555  .     -4_556  N
  Ca1       P1        Ca2               79.07(8)     -1_665  .      1_555  N
  Ca1       P1        O1              136.07(18)     -1_665  .      1_555  N
  Ca1       P1        O2               47.30(19)     -1_665  .      1_555  N
  Ca1       P1        O3               60.68(17)     -1_665  .      1_555  N
  Ca1       P1        O3              111.95(23)     -1_665  .     -4_556  N
  Ca2       P1        O1              134.50(27)      1_555  .      1_555  N
  Ca2       P1        O2              113.64(32)      1_555  .      1_555  N
  Ca2       P1        O3               54.07(20)      1_555  .      1_555  N
  Ca2       P1        O3               54.07(20)      1_555  .     -4_556  N
  O1        P1        O2                111.9(4)      1_555  .      1_555  N
  O1        P1        O3              111.42(25)      1_555  .      1_555  N
  O1        P1        O3              111.42(25)      1_555  .     -4_556  N
  O2        P1        O3              107.14(24)      1_555  .      1_555  N
  O2        P1        O3              107.14(24)      1_555  .     -4_556  N
  O3        P1        O3                107.6(4)      1_555  .     -4_556  N
  Ca1       O1        Ca1              89.89(23)      1_555  .     -2_665  N
  Ca1       O1        Ca2              99.45(17)      1_555  .      5_555  N
  Ca1       O1        P1              131.03(16)      1_555  .      1_555  N
  Ca1       O1        Ca2              99.45(17)     -2_665  .      5_555  N
  Ca1       O1        P1              131.02(16)     -2_665  .      1_555  N
  Ca2       O1        P1               98.56(31)      5_555  .      1_555  N
  Ca1       O2        Ca1              89.21(27)      2_555  .     -1_665  N
  Ca1       O2        Ca2             114.16(19)      2_555  .      3_665  N
  Ca1       O2        P1              105.29(26)      2_555  .      1_555  N
  Ca1       O2        Ca2             114.18(19)     -1_665  .      3_665  N
  Ca1       O2        P1              105.28(26)     -1_665  .      1_555  N
  Ca2       O2        P1                123.2(4)      3_665  .      1_555  N
  Ca1       O3        Ca2              97.83(13)     -1_665  .      1_555  N
  Ca1       O3        Ca2             101.10(16)     -1_665  .      6_554  N
  Ca1       O3        P1               90.67(21)     -1_665  .      1_555  N
  Ca2       O3        Ca2             118.41(21)      1_555  .      6_554  N
  Ca2       O3        P1               96.54(22)      1_555  .      1_555  N
  Ca2       O3        P1              140.65(28)      6_554  .      1_555  N
  Ca2       F1        Ca2                  120.0      1_555  .      3_555  N
  Ca2       F1        Ca2                  120.0      1_555  .      5_555  N
  Ca2       F1        Cl1                   90.0      1_555  .      1_555  N
  Ca2       F1        Cl1                   90.0      1_555  .      2_554  N
  Ca2       F1        Cl1                   90.0      1_555  .     -1_556  N
  Ca2       F1        Cl1                   90.0      1_555  .     -2_556  N
  Ca2       F1        Ca2                  120.0      3_555  .      5_555  N
  Ca2       F1        Cl1                   90.0      3_555  .      1_555  N
  Ca2       F1        Cl1                   90.0      3_555  .      2_554  N
  Ca2       F1        Cl1                   90.0      3_555  .     -1_556  N
  Ca2       F1        Cl1                   90.0      3_555  .     -2_556  N
  Ca2       F1        Cl1                   90.0      5_555  .      1_555  N
  Ca2       F1        Cl1                   90.0      5_555  .      2_554  N
  Ca2       F1        Cl1                   90.0      5_555  .     -1_556  N
  Ca2       F1        Cl1                   90.0      5_555  .     -2_556  N
  Cl1       F1        Cl1                179.972      1_555  .      2_554  N
  Cl1       F1        Cl1                    0.0      1_555  .     -1_556  N
  Cl1       F1        Cl1               179.9604      1_555  .     -2_556  N
  Cl1       F1        Cl1               179.9604      2_554  .     -1_556  N
  Cl1       F1        Cl1                    0.0      2_554  .     -2_556  N
  Cl1       F1        Cl1               179.9515     -1_556  .     -2_556  N
  Ca2       Cl1       Ca2              87.83(11)      1_555  .      2_555  N
  Ca2       Cl1       Ca2             103.53(30)      1_555  .      3_555  N
  Ca2       Cl1       Ca2               161.3(4)      1_555  .      4_555  N
  Ca2       Cl1       Ca2             103.53(30)      1_555  .      5_555  N
  Ca2       Cl1       Ca2              87.83(11)      1_555  .      6_555  N
  Ca2       Cl1       F1               65.09(26)      1_555  .      1_555  N
  Ca2       Cl1       F1              114.91(26)      1_555  .      2_555  N
  Ca2       Cl1       Cl1             114.91(26)      1_555  .     -1_556  N
  Ca2       Cl1       Cl1              65.09(26)      1_555  .     -2_556  N
  Ca2       Cl1       Ca2              87.83(11)      2_555  .      3_555  N
  Ca2       Cl1       Ca2              77.66(24)      2_555  .      4_555  N
  Ca2       Cl1       Ca2               161.3(4)      2_555  .      5_555  N
  Ca2       Cl1       Ca2              77.66(24)      2_555  .      6_555  N
  Ca2       Cl1       F1              133.61(16)      2_555  .      1_555  N
  Ca2       Cl1       F1               46.39(16)      2_555  .      2_555  N
  Ca2       Cl1       Cl1              46.39(16)      2_555  .     -1_556  N
  Ca2       Cl1       Cl1             133.61(16)      2_555  .     -2_556  N
  Ca2       Cl1       Ca2              87.83(11)      3_555  .      4_555  N
  Ca2       Cl1       Ca2             103.53(30)      3_555  .      5_555  N
  Ca2       Cl1       Ca2               161.3(4)      3_555  .      6_555  N
  Ca2       Cl1       F1               65.09(26)      3_555  .      1_555  N
  Ca2       Cl1       F1              114.91(26)      3_555  .      2_555  N
  Ca2       Cl1       Cl1             114.91(26)      3_555  .     -1_556  N
  Ca2       Cl1       Cl1              65.09(26)      3_555  .     -2_556  N
  Ca2       Cl1       Ca2              87.83(11)      4_555  .      5_555  N
  Ca2       Cl1       Ca2              77.66(24)      4_555  .      6_555  N
  Ca2       Cl1       F1              133.61(16)      4_555  .      1_555  N
  Ca2       Cl1       F1               46.39(16)      4_555  .      2_555  N
  Ca2       Cl1       Cl1              46.39(16)      4_555  .     -1_556  N
  Ca2       Cl1       Cl1             133.61(16)      4_555  .     -2_556  N
  Ca2       Cl1       Ca2              87.83(11)      5_555  .      6_555  N
  Ca2       Cl1       F1               65.09(26)      5_555  .      1_555  N
  Ca2       Cl1       F1              114.91(26)      5_555  .      2_555  N
  Ca2       Cl1       Cl1             114.91(26)      5_555  .     -1_556  N
  Ca2       Cl1       Cl1              65.09(26)      5_555  .     -2_556  N
  Ca2       Cl1       F1              133.61(16)      6_555  .      1_555  N
  Ca2       Cl1       F1               46.39(16)      6_555  .      2_555  N
  Ca2       Cl1       Cl1              46.39(16)      6_555  .     -1_556  N
  Ca2       Cl1       Cl1             133.61(16)      6_555  .     -2_556  N
  F1        Cl1       F1                179.9657      1_555  .      2_555  N
  F1        Cl1       Cl1               179.9515      1_555  .     -1_556  N
  F1        Cl1       Cl1                    0.0      1_555  .     -2_556  N
  F1        Cl1       Cl1                    0.0      2_555  .     -1_556  N
  F1        Cl1       Cl1                  180.0      2_555  .     -2_556  N
  Cl1       Cl1       Cl1               179.9657     -1_556  .     -2_556  N

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

_exptl_special_details
; ?
;

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

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

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

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

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

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

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

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

_diffrn_radiation_monochromator   ?

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

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

# 10. Specimen size and mounting information

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

_pd_spec_size_axial               ?       # perpendicular to
                                          # equatorial plane

_pd_spec_size_equat               ?       # parallel to
                                          # scattering vector
                                          # in transmission

_pd_spec_size_thick               ?       # parallel to
                                          # scattering vector
                                          # in reflection

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

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

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


loop_ _atom_type_symbol
      _atom_type_number_in_cell
      _atom_type_scat_dispersion_real
      _atom_type_scat_dispersion_imag
      _atom_type_scat_Cromer_Mann_a1
      _atom_type_scat_Cromer_Mann_a2
      _atom_type_scat_Cromer_Mann_a3
      _atom_type_scat_Cromer_Mann_a4
      _atom_type_scat_Cromer_Mann_b1
      _atom_type_scat_Cromer_Mann_b2
      _atom_type_scat_Cromer_Mann_b3
      _atom_type_scat_Cromer_Mann_b4
      _atom_type_scat_Cromer_Mann_c
      _atom_type_scat_source
  Ca        10.0    0.000    0.000
 8.62660 10.4421 7.38730 0.65990 1.58990 85.7484 1.02110 178.437 1.37510 
  International_Tables_Vol_C
  P          6.0    0.000    0.000
 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080 68.1645 1.11490 
  International_Tables_Vol_C
  O         24.0    0.000    0.000
 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 
  International_Tables_Vol_C
  F          0.927    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         1.073    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              0.0599
_pd_proc_ls_prof_wR_factor             0.0830
_pd_proc_ls_prof_wR_expected           0.0811
_refine_ls_R_Fsqd_factor               0.18465

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  4 terms.
 Shifted Chebyshev function of 1st kind
      1:    129.101     2:   -135.907     3:    75.8331     4:   -25.0601    
;

_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)   =   49.115 #2(GV)   =  -53.176 #3(GW)   =   31.308
 #4(LX)   =    1.776 #5(LY)   =    5.866 #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                 2010-01-22T09:51:32
_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              5.00128
_pd_proc_2theta_range_max              124.99128
_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
  904.0     0.0         414.07135   .
  858.0     0.0         413.94562   .
  910.0     0.0         413.82007   .
  898.0     0.0         413.69437   .
  884.0     0.0         413.56879   .
  895.0     0.0         413.44327   .
  900.0     0.0         413.31772   .
  832.0     0.0         413.19220   .
  877.0     0.0         413.06677   .
  913.0     0.0         412.94131   .
  856.0     0.0         412.81589   .
  877.0     0.0         412.69046   .
  909.0     0.0         412.56512   .
  872.0     0.0         412.43979   .
  824.0     0.0         412.31448   .
  895.0     0.0         412.18921   .
  918.0     0.0         412.06393   .
  888.0     0.0         411.93869   .
  865.0     0.0         411.81354   .
  876.0     0.0         411.68839   .
  901.0     0.0         411.56323   .
  868.0     0.0         411.43814   .
  886.0     0.0         411.31305   .
  866.0     0.0         411.18799   .
  897.0     0.0         411.06302   .
  891.0     0.0         410.93799   .
  884.0     0.0         410.81299   .
  902.0     0.0         410.68808   .
  896.0     0.0         410.56314   .
  920.0     0.0         410.43826   .
  868.0     0.0         410.31342   .
  872.0     0.0         410.18860   .
  903.0     0.0         410.06381   .
  854.0     0.0         409.93896   .
  864.0     0.0         409.81427   .
  888.0     0.0         409.68954   .
  913.0     0.0         409.56482   .
  886.0     0.0         409.44022   .
  890.0     0.0         409.31558   .
  893.0     0.0         409.19095   .
  880.0     0.0         409.06641   .
  821.0     0.0         408.94186   .
  863.0     0.0         408.81729   .
  890.0     0.0         408.69284   .
  921.0     0.0         408.56836   .
  881.0     0.0         408.44391   .
  872.0     0.0         408.31949   .
  878.0     0.0         408.19513   .
  912.0     0.0         408.07074   .
  846.0     0.0         407.94644   .
  856.0     0.0         407.82214   .
  905.0     0.0         407.69788   .
  892.0     0.0         407.57364   .
  876.0     0.0         407.44946   .
  884.0     0.0         407.32526   .
  873.0     0.0         407.20108   .
  892.0     0.0         407.07697   .
  876.0     0.0         406.95288   .
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  143.0     0.00699     139.91373   131.87730
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  125.0     0.00800     121.25361   112.91145
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  126.0     0.00794     121.16399   112.84560
  97.0      0.01031     121.11922   112.81369
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  116.0     0.00862     121.02969   112.75217
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  99.0      0.01010     119.34189   115.86311
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  131.0     0.00763     117.67861   129.17058
  146.0     0.00685     117.63516   135.10226
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  182.0     0.00549     117.46158   179.85075
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  268.0     0.00373     117.24495   264.13501
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  95.0      0.01053     115.86861   111.14228
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  95.0      0.01053     115.65511   111.09061
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  48.0      0.02083     46.97515    49.34422
  48.0      0.02083     46.96806    49.29751
  54.0      0.01852     46.96096    49.27084
  50.0      0.02000     46.95385    49.26983
  54.0      0.01852     46.94675    49.28385
  60.0      0.01667     46.93962    49.31830
  59.0      0.01695     46.93250    49.37303
  49.0      0.02041     46.92537    49.45322
  72.0      0.01389     46.91822    49.54764
  58.0      0.01724     46.91107    49.66114
  39.0      0.02564     46.90391    49.79298
  63.0      0.01587     46.89675    49.94224
  49.0      0.02041     46.88957    50.10782
  58.0      0.01724     46.88239    50.28838
  39.0      0.02564     46.87520    50.48240
  62.0      0.01613     46.86800    50.68800
  60.0      0.01667     46.86079    50.90313
  56.0      0.01786     46.85358    51.12533
  58.0      0.01724     46.84636    51.35183
  51.0      0.01961     46.83913    51.57751
  56.0      0.01786     46.83189    51.80293
  47.0      0.02128     46.82464    52.02213
  44.0      0.02273     46.81739    52.23097
  58.0      0.01724     46.81013    52.42337
  60.0      0.01667     46.80286    52.59762
  57.0      0.01754     46.79559    52.74749
  45.0      0.02222     46.78830    52.86856
  54.0      0.01852     46.78101    52.95679
  65.0      0.01538     46.77371    53.00894
  53.0      0.01887     46.76641    53.02284
  60.0      0.01667     46.75909    52.99749
  48.0      0.02083     46.75176    52.93325
  47.0      0.02128     46.74443    52.82623
  57.0      0.01754     46.73709    52.69022
  46.0      0.02174     46.72974    52.52331
  44.0      0.02273     46.72239    52.32980
  57.0      0.01754     46.71503    52.11421
  58.0      0.01724     46.70766    51.88116
  61.0      0.01639     46.70028    51.63512
  48.0      0.02083     46.69290    51.38031
  46.0      0.02174     46.68550    51.12051
  57.0      0.01754     46.67809    50.85911
  66.0      0.01515     46.67068    50.59908
  52.0      0.01923     46.66327    50.34303
  46.0      0.02174     46.65584    50.09303
  56.0      0.01786     46.64841    49.85096
  48.0      0.02083     46.64096    49.61821
  54.0      0.01852     46.63351    49.39600
  49.0      0.02041     46.62606    49.18518
  52.0      0.01923     46.61859    48.98634
  53.0      0.01887     46.61112    48.79991
  56.0      0.01786     46.60363    48.62600
  47.0      0.02128     46.59615    48.46463
  48.0      0.02083     46.58865    48.31562
  50.0      0.02000     46.58115    48.17868
  49.0      0.02041     46.57363    48.05332
  51.0      0.01961     46.56611    47.93904
  54.0      0.01852     46.55858    47.83525
  50.0      0.02000     46.55104    47.74128
  53.0      0.01887     46.54350    47.65649
  53.0      0.01887     46.53594    47.58015
  56.0      0.01786     46.52839    47.51157
  57.0      0.01754     46.52082    47.45006
  68.0      0.01471     46.51323    47.39496
  42.0      0.02381     46.50565    47.34567
  46.0      0.02174     46.49806    47.30154
  54.0      0.01852     46.49046    47.26205
  38.0      0.02632     46.48285    47.22668
  48.0      0.02083     46.47523    47.19502
  40.0      0.02500     46.46761    47.16658
  56.0      0.01786     46.45998    47.14107
  44.0      0.02273     46.45233    47.11808
  51.0      0.01961     46.44469    47.09743
  49.0      0.02041     46.43703    47.07878
  52.0      0.01923     46.42936    47.06199
  49.0      0.02041     46.42169    47.04690
  46.0      0.02174     46.41401    47.03331
  60.0      0.01667     46.40632    47.02118
  53.0      0.01887     46.39862    47.01041
  48.0      0.02083     46.39092    47.00093
  62.0      0.01613     46.38321    46.99273
  51.0      0.01961     46.37548    46.98579
  63.0      0.01587     46.36776    46.98017
  56.0      0.01786     46.36002    46.97583
  63.0      0.01587     46.35228    46.97291
  56.0      0.01786     46.34452    46.97149
  49.0      0.02041     46.33677    46.97103
  61.0      0.01639     46.32899    46.97292
  50.0      0.02000     46.32121    46.97671
  40.0      0.02500     46.31343    46.98257
  48.0      0.02083     46.30564    46.99072
  51.0      0.01961     46.29783    47.00137
  45.0      0.02222     46.29002    47.01483
  44.0      0.02273     46.28221    47.03135
  42.0      0.02381     46.27438    47.05122
  49.0      0.02041     46.26654    47.07482
  65.0      0.01538     46.25871    47.10245
  60.0      0.01667     46.25086    47.13447
  57.0      0.01754     46.24300    47.17127
  47.0      0.02128     46.23513    47.21911
  43.0      0.02326     46.22726    47.26654
  58.0      0.01724     46.21938    47.31979
  50.0      0.02000     46.21149    47.37921
  48.0      0.02083     46.20358    47.44506
  52.0      0.01923     46.19568    47.51762
  43.0      0.02326     46.18777    47.59712
  47.0      0.02128     46.17984    47.68362
  39.0      0.02564     46.17192    47.77731
  53.0      0.01887     46.16397    47.87811
  49.0      0.02041     46.15602    47.98596
  44.0      0.02273     46.14807    48.10068
  56.0      0.01786     46.14011    48.22202
  62.0      0.01613     46.13214    48.34956
  36.0      0.02778     46.12416    48.48278
  43.0      0.02326     46.11618    48.62103
  51.0      0.01961     46.10818    48.76352
  51.0      0.01961     46.10017    48.90933
  39.0      0.02564     46.09216    49.05732
  50.0      0.02000     46.08414    49.20626
  50.0      0.02000     46.07611    49.35469
  60.0      0.01667     46.06807    49.50104
  62.0      0.01613     46.06003    49.64360
  47.0      0.02128     46.05198    49.78064
  52.0      0.01923     46.04391    49.91042
  42.0      0.02381     46.03585    50.03138
  42.0      0.02381     46.02777    50.14219
  50.0      0.02000     46.01969    50.24196
  40.0      0.02500     46.01159    50.33029
  49.0      0.02041     46.00349    50.40742
  50.0      0.02000     45.99538    50.47421
  53.0      0.01887     45.98727    50.53209
  48.0      0.02083     45.97914    50.58305
  51.0      0.01961     45.97101    50.62943
  59.0      0.01695     45.96286    50.67376
  46.0      0.02174     45.95471    50.71863
  60.0      0.01667     45.94655    50.76657
  35.0      0.02857     45.93839    50.81983
  52.0      0.01923     45.93021    50.88037
  57.0      0.01754     45.92202    50.94980
  59.0      0.01695     45.91384    51.03122
  49.0      0.02041     45.90564    51.12151
  46.0      0.02174     45.89743    51.22284
  55.0      0.01818     45.88921    51.33497
  51.0      0.01961     45.88099    51.45721
  62.0      0.01613     45.87276    51.58834
  42.0      0.02381     45.86451    51.72662
  52.0      0.01923     45.85626    51.86923
  50.0      0.02000     45.84801    52.01448
  63.0      0.01587     45.83974    52.15850
  55.0      0.01818     45.83146    52.29753
  64.0      0.01562     45.82319    52.42735
  51.0      0.01961     45.81490    52.54346
  63.0      0.01587     45.80659    52.64121
  46.0      0.02174     45.79829    52.71609
  56.0      0.01786     45.78998    52.76391
  58.0      0.01724     45.78165    52.78110
  44.0      0.02273     45.77332    52.76496
  54.0      0.01852     45.76498    52.71399
  61.0      0.01639     45.75663    52.62779
  56.0      0.01786     45.74828    52.50728
  60.0      0.01667     45.73991    52.35205
  43.0      0.02326     45.73154    52.16986
  53.0      0.01887     45.72316    51.96191
  56.0      0.01786     45.71477    51.73224
  58.0      0.01724     45.70637    51.48507
  53.0      0.01887     45.69796    51.22456
  59.0      0.01695     45.68955    50.95468
  55.0      0.01818     45.68112    50.67915
  48.0      0.02083     45.67270    50.40129
  39.0      0.02564     45.66426    50.12407
  53.0      0.01887     45.65581    49.85009
  47.0      0.02128     45.64735    49.58157
  52.0      0.01923     45.63889    49.32035
  58.0      0.01724     45.63042    49.06804
  52.0      0.01923     45.62193    48.82587
  51.0      0.01961     45.61345    48.59485
  49.0      0.02041     45.60495    48.37572
  56.0      0.01786     45.59645    48.16899
  48.0      0.02083     45.58793    47.97494
  53.0      0.01887     45.57941    47.79369
  55.0      0.01818     45.57088    47.62520
  42.0      0.02381     45.56234    47.46925
  46.0      0.02174     45.55379    47.32550
  43.0      0.02326     45.54524    47.19353
  56.0      0.01786     45.53667    47.07283
  58.0      0.01724     45.52810    46.96276
  55.0      0.01818     45.51952    46.86273
  56.0      0.01786     45.51093    46.77205
  43.0      0.02326     45.50233    46.69003
  64.0      0.01562     45.49373    46.61600
  59.0      0.01695     45.48511    46.54926
  58.0      0.01724     45.47649    46.48917
  44.0      0.02273     45.46786    46.43509
  53.0      0.01887     45.45922    46.38644
  43.0      0.02326     45.45057    46.34267
  51.0      0.01961     45.44191    46.30323
  55.0      0.01818     45.43325    46.26769
  47.0      0.02128     45.42458    46.23561
  56.0      0.01786     45.41589    46.20662
  44.0      0.02273     45.40720    46.18034
  56.0      0.01786     45.39851    46.15656
  56.0      0.01786     45.38980    46.13494
  56.0      0.01786     45.38109    46.11530
  46.0      0.02174     45.37237    46.09743
  48.0      0.02083     45.36363    46.08122
  44.0      0.02273     45.35489    46.06646
  48.0      0.02083     45.34615    46.05310
  49.0      0.02041     45.33739    46.04108
  48.0      0.02083     45.32863    46.03030
  57.0      0.01754     45.31985    46.02071
  52.0      0.01923     45.31107    46.01230
  61.0      0.01639     45.30228    46.00506
  60.0      0.01667     45.29348    45.99900
  53.0      0.01887     45.28467    45.99411
  49.0      0.02041     45.27586    45.99047
  36.0      0.02778     45.26703    45.98804
  54.0      0.01852     45.25820    45.98691
  48.0      0.02083     45.24936    45.98711
  45.0      0.02222     45.24051    45.98874
  41.0      0.02439     45.23166    45.99179
  59.0      0.01695     45.22279    45.99640
  52.0      0.01923     45.21391    46.00260
  53.0      0.01887     45.20503    46.01049
  63.0      0.01587     45.19614    46.02013
  54.0      0.01852     45.18723    46.03162
  41.0      0.02439     45.17833    46.04506
  50.0      0.02000     45.16941    46.06054
  54.0      0.01852     45.16048    46.07812
  50.0      0.02000     45.15155    46.09797
  66.0      0.01515     45.14262    46.12018
  44.0      0.02273     45.13366    46.14486
  57.0      0.01754     45.12470    46.17215
  51.0      0.01961     45.11573    46.20221
  53.0      0.01887     45.10676    46.23448
  64.0      0.01562     45.09777    46.27052
  51.0      0.01961     45.08877    46.31577
  42.0      0.02381     45.07978    46.35862
  61.0      0.01639     45.07076    46.40517
  52.0      0.01923     45.06174    46.45568
  55.0      0.01818     45.05272    46.51041
  56.0      0.01786     45.04368    46.56961
  44.0      0.02273     45.03463    46.63363
  44.0      0.02273     45.02558    46.70278
  44.0      0.02273     45.01653    46.77747
  57.0      0.01754     45.00745    46.85809
  61.0      0.01639     44.99837    46.94516
  47.0      0.02128     44.98928    47.03921
  49.0      0.02041     44.98019    47.14089
  52.0      0.01923     44.97108    47.25087
  50.0      0.02000     44.96197    47.36992
  39.0      0.02564     44.95285    47.49881
  56.0      0.01786     44.94373    47.63833
  50.0      0.02000     44.93458    47.78970
  48.0      0.02083     44.92543    47.95260
  48.0      0.02083     44.91628    48.12829
  53.0      0.01887     44.90711    48.31708
  53.0      0.01887     44.89794    48.51920
  55.0      0.01818     44.88876    48.73470
  63.0      0.01587     44.87957    48.96331
  60.0      0.01667     44.87038    49.20457
  65.0      0.01538     44.86116    49.45762
  38.0      0.02632     44.85195    49.72140
  61.0      0.01639     44.84273    49.99438
  52.0      0.01923     44.83349    50.27475
  54.0      0.01852     44.82426    50.56023
  52.0      0.01923     44.81500    50.84819
  55.0      0.01818     44.80574    51.13549
  51.0      0.01961     44.79647    51.41861
  58.0      0.01724     44.78720    51.69353
  58.0      0.01724     44.77792    51.95583
  51.0      0.01961     44.76862    52.20071
  65.0      0.01538     44.75932    52.42327
  44.0      0.02273     44.75002    52.61845
  64.0      0.01562     44.74070    52.78138
  78.0      0.01282     44.73137    52.90768
  62.0      0.01613     44.72203    52.99377
  54.0      0.01852     44.71268    53.03698
  55.0      0.01818     44.70333    53.03596
  65.0      0.01538     44.69397    52.99068
  59.0      0.01695     44.68460    52.90250
  52.0      0.01923     44.67522    52.77404
  54.0      0.01852     44.66583    52.60895
  61.0      0.01639     44.65644    52.42035
  55.0      0.01818     44.64703    52.19579
  61.0      0.01639     44.63761    51.94909
  57.0      0.01754     44.62819    51.68538
  53.0      0.01887     44.61877    51.40965
  55.0      0.01818     44.60933    51.12651
  53.0      0.01887     44.59988    50.84034
  47.0      0.02128     44.59042    50.55504
  62.0      0.01613     44.58096    50.27412
  56.0      0.01786     44.57148    50.00079
  54.0      0.01852     44.56200    49.73785
  63.0      0.01587     44.55251    49.48785
  52.0      0.01923     44.54301    49.25299
  57.0      0.01754     44.53350    49.03526
  58.0      0.01724     44.52397    48.83642
  47.0      0.02128     44.51445    48.65806
  54.0      0.01852     44.50491    48.50153
  54.0      0.01852     44.49537    48.36808
  61.0      0.01639     44.48582    48.25887
  51.0      0.01961     44.47626    48.17482
  53.0      0.01887     44.46669    48.11686
  42.0      0.02381     44.45711    48.08583
  41.0      0.02439     44.44752    48.08246
  62.0      0.01613     44.43792    48.10738
  53.0      0.01887     44.42832    48.16125
  50.0      0.02000     44.41871    48.24455
  48.0      0.02083     44.40908    48.35773
  53.0      0.01887     44.39945    48.50118
  55.0      0.01818     44.38981    48.67508
  63.0      0.01587     44.38017    48.87960
  55.0      0.01818     44.37051    49.11469
  55.0      0.01818     44.36084    49.38012
  64.0      0.01562     44.35118    49.67547
  55.0      0.01818     44.34149    50.00005
  43.0      0.02326     44.33179    50.35294
  50.0      0.02000     44.32209    50.73289
  60.0      0.01667     44.31238    51.13370
  59.0      0.01695     44.30267    51.56260
  50.0      0.02000     44.29293    52.01257
  57.0      0.01754     44.28319    52.48077
  56.0      0.01786     44.27346    52.96382
  61.0      0.01639     44.26370    53.45777
  65.0      0.01538     44.25394    53.95815
  63.0      0.01587     44.24417    54.45980
  66.0      0.01515     44.23439    54.95690
  62.0      0.01613     44.22459    55.44296
  55.0      0.01818     44.21479    55.91087
  54.0      0.01852     44.20500    56.35291
  64.0      0.01562     44.19519    56.76094
  54.0      0.01852     44.18536    57.12670
  50.0      0.02000     44.17553    57.44201
  49.0      0.02041     44.16569    57.69924
  66.0      0.01515     44.15583    57.89180
  66.0      0.01515     44.14597    58.01448
  50.0      0.02000     44.13611    58.06401
  50.0      0.02000     44.12623    58.03920
  58.0      0.01724     44.11634    57.94112
  46.0      0.02174     44.10645    57.77305
  50.0      0.02000     44.09655    57.54015
  44.0      0.02273     44.08663    57.24920
  58.0      0.01724     44.07671    56.90806
  49.0      0.02041     44.06678    56.52526
  50.0      0.02000     44.05684    56.10955
  65.0      0.01538     44.04690    55.66965
  56.0      0.01786     44.03694    55.21384
  64.0      0.01562     44.02698    54.75001
  54.0      0.01852     44.01701    54.28536
  48.0      0.02083     44.00702    53.82655
  56.0      0.01786     43.99703    53.37952
  52.0      0.01923     43.98703    52.94963
  58.0      0.01724     43.97702    52.55014
  51.0      0.01961     43.96700    52.16837
  66.0     .            .           .
_pd_meas_number_of_points              12000
_pd_proc_number_of_points              12000

loop_
      _refln_index_h
      _refln_index_k
      _refln_index_l
      _refln_observed_status
      _refln_F_squared_meas
      _refln_F_squared_calc
      _refln_phase_calc
      _refln_d_spacing
      _gsas_i100_meas
   0   1   0 o  280.487    262.381    180.00   8.23688  13.50
   0   1   1 o  244.090    191.616     0.00    5.25866  10.03
   1   1   0 o  96.216     45.696     180.00   4.75557   1.53
   0   2   0 o  800.645    272.407    180.00   4.11844   9.51
   1   1   1 o  492.482    314.354     0.00    3.90315  10.68
   0   2   1 o  159.330    240.006     0.00    3.52718   2.83
   0   0   2 o  14001.805  15265.777  180.00   3.41613  40.94
   0   1   2 o  278.838    331.374    180.00   3.15551   4.51
   1   2   0 o  2132.968   2358.313   180.00   3.11325  14.67
   2   1   0 o   7.657      9.607     180.00   3.11325   0.13
   2   1   1 o  4029.932   4142.553   180.00   2.83300  45.24
   1   2   1 o  8870.619   9117.377   180.00   2.83300  99.13
   1   1   2 o  7517.023   7551.905    0.00    2.77448  84.50
   0   3   0 o  19373.838  19561.934   0.00    2.74563 100.00
   0   2   2 o  3054.767   2790.525   180.00   2.62933  29.14
   0   3   1 o  1066.518   641.204     0.00    2.54761   9.05
   2   2   0 o  477.333    222.803     0.00    2.37778   1.78
   1   2   2 o  672.552    565.781    180.00   2.30104   4.54
   2   1   2 o  837.548    703.044     0.00    2.30104   5.72
   1   3   0 o  1326.079   1245.364   180.00   2.28450   4.43
   3   1   0 o  8670.230   8148.576    0.00    2.28450  28.63
   2   2   1 o  163.339    141.042    180.00   2.24567   1.11
   0   1   3 o  83.694     77.517      0.00    2.19506   0.53
   1   3   1 o  300.265    258.560    180.00   2.16659   1.70
   3   1   1 o  1494.638   1269.797    0.00    2.16659   9.17
   0   3   2 o  800.327    575.786     0.00    2.14008   4.63
   0   4   0 o  1023.089   548.288     0.00    2.05922   2.78
   1   1   3 o  2076.106   1383.379    0.00    2.05403  11.45
   0   2   3 o  1292.123   957.110     0.00    1.99300   6.58
   0   4   1 o  121.425    81.518      0.00    1.97162   0.62
   2   2   2 o  9981.020   9562.783    0.00    1.95157  49.03
   1   3   2 o  1758.017   1608.540   180.00   1.89900   7.97
   3   1   2 o  1850.663   1692.426   180.00   1.89900   8.44
   2   3   0 o  15.992     15.791      0.00    1.88967   0.05
   3   2   0 o  2790.774   2765.500   180.00   1.88967   6.15
   2   1   3 o  3276.882   3119.454    0.00    1.83811  14.41
   1   2   3 o  7063.231   6725.626    0.00    1.83811  30.90
   3   2   1 o  2770.652   2872.003    0.00    1.82129  11.52
   2   3   1 o  2697.067   2795.258    0.00    1.82129  11.16
   1   4   0 o  5799.094   5151.665    0.00    1.79743  11.42
   4   1   0 o  4639.059   4110.490    0.00    1.79743   9.32
   0   4   2 o  3217.653   3548.365   180.00   1.76359  12.75
   0   3   3 o  420.734    527.197    180.00   1.75289   1.61
   1   4   1 o  39.637     60.330      0.00    1.73829   0.15
   4   1   1 o  11.105     17.749      0.00    1.73829   0.05
   0   0   4 o  26173.906  31801.955   0.00    1.70806  16.72
   0   1   4 o  455.481    567.205    180.00   1.67248   1.64
   2   3   2 o  2068.699   2406.029   180.00   1.65355   6.92
   3   2   2 o   3.401      3.934     180.00   1.65355   0.01
   0   5   0 o  39.484     53.153      0.00    1.64738   0.08
   2   2   3 o  22.779     59.884     180.00   1.64472   0.06
   1   3   3 o  1222.179   1330.511   180.00   1.61288   3.87
   3   1   3 o  783.090    854.757    180.00   1.61288   2.56
   1   1   4 o  21.067     32.657      0.00    1.60752   0.07
   0   5   1 o  720.651    875.517     0.00    1.60148   2.13
   4   1   2 o  51.195     45.809      0.00    1.59068   0.18
   1   4   2 o  569.078    514.367     0.00    1.59068   1.81
   3   3   0 o  1182.498   901.525     0.00    1.58519   1.76
   0   2   4 o   5.436     77.830     180.00   1.57775   0.08
   4   2   0 o  2582.870   3645.372   180.00   1.55662   3.77
   2   4   0 o  10.638     22.537     180.00   1.55662   0.04
   3   3   1 o  1131.138   1419.653    0.00    1.54417   3.26
   0   4   3 o  -2.121      1.396     180.00   1.52742   0.00
   4   2   1 o  1091.965   1048.833   180.00   1.51773   3.00
   2   4   1 o  457.820    440.398    180.00   1.51773   1.21
   2   1   4 o  1391.212   1517.822   180.00   1.49749   3.84
   1   2   4 o  663.799    728.627    180.00   1.49749   1.97
   0   5   2 o  3518.668   3520.342   180.00   1.48385   9.19
   5   1   0 o   2.199      0.572      0.00    1.47939   0.01
   1   5   0 o  1447.147   1177.746   180.00   1.47939   1.86
   2   3   3 o  2332.245   2507.939   180.00   1.45425   5.88
   3   2   3 o  115.965    126.801    180.00   1.45425   0.36
   0   3   4 o  3842.229   3502.715    0.00    1.45032   9.99
   5   1   1 o  483.535    483.444    180.00   1.44588   1.22
   1   5   1 o  3875.944   3875.235   180.00   1.44588   9.47
   3   3   2 o  842.316    989.910     0.00    1.43792   2.18
   4   2   2 o  384.030    418.942     0.00    1.41650   0.91
   2   4   2 o  762.928    829.873     0.00    1.41650   1.75
   4   1   3 o  279.610    400.328    180.00   1.41093   0.66
   1   4   3 o  104.954    149.661    180.00   1.41093   0.24
   2   2   4 o  -1.471     15.076     180.00   1.38724   0.00
   0   6   0 o  246.434    439.083     0.00    1.37281   0.28
   1   3   4 o  29.458     168.270    180.00   1.36798   0.10
   3   1   4 o  21.570     76.567      0.00    1.36798   0.04
   1   5   2 o  753.313    1137.662    0.00    1.35756   1.63
   5   1   2 o  188.875    285.373    180.00   1.35756   0.41
   3   4   0 o  236.247    302.865    180.00   1.35413   0.24
   4   3   0 o  293.792    378.156     0.00    1.35413   0.31
   0   1   5 o  -0.106     54.986      0.00    1.34803   0.01
   0   6   1 o   1.801      2.207     180.00   1.34591   0.00
   0   5   3 o  25.246     137.902     0.00    1.33478   0.06
   4   3   1 o  141.928    150.741    180.00   1.32830   0.28
   3   4   1 o  1932.995   2054.839    0.00    1.32830   3.87
   5   2   0 o  1438.217   1630.346    0.00    1.31896   1.40
   2   5   0 o  3620.362   4110.739    0.00    1.31896   3.58
   0   4   4 o  67.683     99.404      0.00    1.31466   0.16
   1   1   5 o  212.683    261.037     0.00    1.31331   0.44
   3   3   3 o  165.671    44.732     180.00   1.30105   0.34
   0   2   5 o  283.100    209.031     0.00    1.29693   0.55
   2   5   1 o  924.225    811.820    180.00   1.29505   1.77
   5   2   1 o  278.980    243.945    180.00   1.29505   0.55
   4   2   3 o  2604.876   2242.555    0.00    1.28512   4.92
   2   4   3 o  378.083    326.034     0.00    1.28512   0.71
   0   6   2 o  951.588    783.081     0.00    1.27381   1.85
   3   2   4 o  1123.154   953.949    180.00   1.26714   2.13
   2   3   4 o  32.109     26.743      0.00    1.26714   0.07
   3   4   2 o  45.169     40.914     180.00   1.25884   0.10
   4   3   2 o  2538.903   2347.788   180.00   1.25884   4.56
   6   1   0 o  731.895    647.006    180.00   1.25611   0.67
   1   6   0 o  1438.487   1276.220   180.00   1.25611   1.28
   2   1   5 o  1226.208   957.502    180.00   1.25123   2.31
   1   2   5 o  2579.433   2016.089   180.00   1.25123   4.85
   5   1   3 o  44.308     36.216      0.00    1.24062   0.11
   1   5   3 o  3027.589   2610.450    0.00    1.24062   5.41
   1   4   4 o  1489.545   1309.587    0.00    1.23817   2.68
   4   1   4 o  2254.048   1979.040    0.00    1.23817   4.09
   6   1   1 o  335.278    316.311    180.00   1.23541   0.57
   1   6   1 o  140.370    131.928    180.00   1.23541   0.25
   2   5   2 o  609.945    514.945     0.00    1.23043   1.09
   5   2   2 o  5135.193   4362.455    0.00    1.23043   8.85
   0   3   5 o  313.013    90.493      0.00    1.22332   0.53
   4   4   0 o  6753.445   2834.226    0.00    1.18889   5.36
   0   5   4 o  475.776    175.161     0.00    1.18575   0.77
   2   2   5 o  261.675    110.288    180.00   1.18475   0.43
   6   1   2 o  943.510    497.223     0.00    1.17894   1.46
   1   6   2 o   1.484      0.705      0.00    1.17894   0.00
   0   7   0 o   0.296      0.059      0.00    1.17670   0.00
   5   3   0 o  1051.251   704.127     0.00    1.17670   0.82
   3   5   0 o  80.950     53.931      0.00    1.17670   0.06
   0   6   3 o  221.561    149.326    180.00   1.17573   0.35
   1   3   5 o  234.443    188.146    180.00   1.17268   0.36
   3   1   5 o  507.029    399.747     0.00    1.17268   0.84
   4   4   1 o  1362.931   924.052    180.00   1.17129   2.08
   4   3   3 o   0.475      0.339     180.00   1.16393   0.00
   3   4   3 o  3719.921   2782.100   180.00   1.16393   5.77
   3   3   4 o  690.325    460.339     0.00    1.16191   1.09
   3   5   1 o  173.210    78.006     180.00   1.15962   0.26
   5   3   1 o  82.349     37.605      0.00    1.15962   0.12
   0   7   1 o   1.747      0.968     180.00   1.15962   0.00
   2   4   4 o  1719.738   1240.566   180.00   1.15052   2.71
   4   2   4 o  2540.103   1831.856   180.00   1.15052   4.01
   2   6   0 o  130.522    66.996     180.00   1.14225   0.10
   6   2   0 o  465.880    229.888    180.00   1.14225   0.36
   5   2   3 o  269.236    166.859     0.00    1.14136   0.42
   2   5   3 o  1321.943   835.963     0.00    1.14136   2.01
   0   0   6 o  12022.872  7994.872   180.00   1.13871   3.16
   0   4   5 o  110.800    72.281      0.00    1.13858   0.18
   0   1   6 o  841.992    302.034    180.00   1.12798   1.32
   2   6   1 o  228.379    94.137      0.00    1.12661   0.33
   6   2   1 o  47.889     19.925     180.00   1.12661   0.07
   4   4   2 o  395.393    167.940    180.00   1.12284   0.57
   5   1   4 o  118.077    90.566     180.00   1.11826   0.19
   1   5   4 o  2436.077   1911.192   180.00   1.11826   3.70
   5   3   2 o  2242.199   1949.476   180.00   1.11255   3.34
   0   7   2 o  1293.422   1126.015   180.00   1.11255   1.91
   3   5   2 o  1610.795   1402.582   180.00   1.11255   2.37
   1   1   6 o  2961.206   2224.582    0.00    1.10741   4.61
   2   3   5 o  850.564    637.771     0.00    1.10728   1.30
   3   2   5 o  1656.902   1246.064    0.00    1.10728   2.52
   1   6   3 o  32.489     28.919     180.00   1.09990   0.05
   6   1   3 o  352.577    316.276     0.00    1.09990   0.51
   0   2   6 o  740.991    282.881    180.00   1.09753   1.10
   1   7   0 o  1026.811   572.792     0.00    1.09100   0.73
   7   1   0 o  4832.939   2700.068    0.00    1.09100   3.44
   4   1   5 o   1.026      0.128      0.00    1.08780   0.00
   1   4   5 o  38.449      8.625      0.00    1.08780   0.05
   2   6   2 o  1473.063   691.038    180.00   1.08330   2.04
   6   2   2 o  133.918    61.963      0.00    1.08330   0.19
   1   7   1 o  232.772    30.270     180.00   1.07735   0.32
   7   1   1 o  178.319    25.779      0.00    1.07735   0.24
   0   6   4 o  838.896    320.175     0.00    1.07004   1.16
   2   1   6 o  694.010    289.945    180.00   1.06942   1.00
   1   2   6 o  17.315      7.503     180.00   1.06942   0.02
   3   4   4 o  416.536    310.102    180.00   1.06112   0.59
   4   3   4 o  222.299    166.618     0.00    1.06112   0.31
   5   4   0 o  36.410     85.814     180.00   1.05462   0.03
   4   5   0 o  33.511     71.718      0.00    1.05462   0.02
   4   4   3 o   6.821      6.979      0.00    1.05393   0.01
   0   3   6 o  109.054    93.912     180.00   1.05184   0.16
   0   5   5 o  600.136    518.678     0.00    1.05173   0.84
   0   7   3 o  401.418    337.522    180.00   1.04540   0.56
   5   3   3 o  38.279     32.229     180.00   1.04540   0.05
   3   5   3 o  212.220    178.479     0.00    1.04540   0.29
   5   2   4 o   0.351      0.340      0.00    1.04394   0.00
   2   5   4 o  838.222    831.693     0.00    1.04394   1.21
   4   5   1 o  310.670    328.024    180.00   1.04228   0.44
   5   4   1 o  536.263    565.375     0.00    1.04228   0.75
   7   1   2 o  220.136    194.231    180.00   1.03929   0.31
   1   7   2 o  1112.444   980.149     0.00    1.03929   1.56
   6   3   0 o  73.928     98.984     180.00   1.03775   0.05
   3   6   0 o   4.901      6.936     180.00   1.03775   0.00
   3   3   5 o  669.422    672.183     0.00    1.03499   0.98
   0   8   0 o  1874.083   1617.390    0.00    1.02961   1.30
   2   2   6 o  1419.843   1296.723    0.00    1.02701   2.11
   4   2   5 o  295.711    272.862    180.00   1.02692   0.44
   2   4   5 o  127.152    117.822    180.00   1.02692   0.18
   3   6   1 o  1441.308   1611.213    0.00    1.02598   2.04
   6   3   1 o  406.083    454.200     0.00    1.02598   0.58
   2   6   3 o  143.368    145.431     0.00    1.02102   0.19
   6   2   3 o  18.514     18.788      0.00    1.02102   0.03
   3   1   6 o  1396.287   2016.515   180.00   1.01912   2.08
   1   3   6 o  23.913     38.644     180.00   1.01912   0.05
   0   8   1 o   2.286      6.176     180.00   1.01811   0.00
   1   6   4 o  559.269    570.008    180.00   1.01194   0.82
   6   1   4 o  1086.506   1107.119   180.00   1.01194   1.57
   4   5   2 o  22.186     26.757     180.00   1.00770   0.04
   5   4   2 o  73.933     86.980     180.00   1.00770   0.11
   7   2   0 o  325.069    368.226    180.00   1.00630   0.24
   2   7   0 o  349.368    396.199    180.00   1.00630   0.26
   5   1   5 o  231.143    215.114    180.00   1.00378   0.35
   1   5   5 o  1539.780   1435.658   180.00   1.00378   2.25
   0   4   6 o  575.028    763.624    180.00   0.99650   0.92
   2   7   1 o  84.507     243.869     0.00    0.99555   0.16
   7   2   1 o   6.334     21.625      0.00    0.99555   0.02
   3   6   2 o  1300.248   1567.363    0.00    0.99294   1.90
   6   3   2 o  1158.513   1398.920    0.00    0.99294   1.71
   0   8   2 o  1389.762   1975.722   180.00   0.98581   2.08
   7   1   3 o  282.682    411.117    180.00   0.98393   0.39
   1   7   3 o   2.535      4.399      0.00    0.98393   0.01
   4   4   4 o  1480.689   1854.784    0.00    0.97579   2.26
   2   3   6 o  360.469    538.059    180.00   0.97532   0.56
   3   2   6 o   3.094      4.339      0.00    0.97532   0.00
   0   1   7 o   0.138      0.940     180.00   0.96926   0.00
   5   3   4 o  81.709     248.572     0.00    0.96901   0.14
   0   7   4 o   4.796     13.051      0.00    0.96901   0.01
   3   5   4 o  20.709     58.523      0.00    0.96901   0.03
   0   6   5 o   3.043      4.948     180.00   0.96847   0.00
   7   2   2 o   0.479     31.522     180.00   0.96529   0.00
   2   7   2 o  -3.839     24.652      0.00    0.96529   0.00
   8   1   0 o   6.855     66.957     180.00   0.96405   0.01
   1   8   0 o  30.255     320.366     0.00    0.96405   0.03
   1   4   6 o  61.615     70.752      0.00    0.96192   0.10
   4   1   6 o  55.319     62.776      0.00    0.96192   0.08
   3   4   5 o  503.359    581.325     0.00    0.96184   0.75
   4   3   5 o  70.744     81.397     180.00   0.96184   0.10
   4   5   3 o  210.699    190.561     0.00    0.95699   0.31
   5   4   3 o  190.926    172.994    180.00   0.95699   0.28
   1   1   7 o  -0.218      0.258      0.00    0.95611   0.00
   1   8   1 o  34.889     96.242     180.00   0.95460   0.06
   8   1   1 o  37.454     95.355     180.00   0.95460   0.05
   5   5   0 o  380.544    1101.078    0.00    0.95111   0.31
   0   2   7 o   2.662      4.085      0.00    0.94973   0.00
   6   2   4 o  274.648    482.680    180.00   0.94950   0.45
   2   6   4 o  -0.972      0.779     180.00   0.94950   0.00
   2   5   5 o  92.091     258.507    180.00   0.94899   0.17
   5   2   5 o  29.634     90.199     180.00   0.94899   0.06
   6   4   0 o  197.196    300.038    180.00   0.94484   0.16
   4   6   0 o  37.334     55.883      0.00    0.94484   0.03
   6   3   3 o   0.023      1.795      0.00    0.94433   0.01
   3   6   3 o  417.421    588.225    180.00   0.94433   0.66
   5   5   1 o  287.824    395.765    180.00   0.94203   0.44
   0   8   3 o   1.832     48.862      0.00    0.93819   0.01
   4   6   1 o  -0.024      0.154      0.00    0.93593   0.00
   6   4   1 o  66.359     115.333     0.00    0.93593   0.11
   0   5   6 o  383.202    533.680    180.00   0.93671   0.65
   1   2   7 o  782.138    868.630     0.00    0.93134   1.27
   2   1   7 o  439.724    488.650     0.00    0.93134   0.72
   1   8   2 o   7.178      8.295     180.00   0.92782   0.02
   8   1   2 o  244.723    272.066    180.00   0.92782   0.38
   3   7   0 o  210.515    438.078    180.00   0.92672   0.18
   7   3   0 o  -0.338      0.974      0.00    0.92672   0.00
   3   3   6 o  308.901    426.683     0.00    0.92483   0.52
   1   6   5 o  63.138     89.211     180.00   0.92476   0.10
   6   1   5 o  59.206     82.640     180.00   0.92476   0.09
   2   7   3 o  76.376     100.444    180.00   0.92045   0.14
   7   2   3 o  111.838    142.242    180.00   0.92045   0.18
   0   3   7 o  33.635     45.479     180.00   0.91966   0.05
   1   7   4 o  67.355     101.093     0.00    0.91945   0.12
   7   1   4 o  1191.627   1725.403    0.00    0.91945   1.97
   4   2   6 o  80.076     126.631     0.00    0.91905   0.13
   2   4   6 o  76.509     119.349    180.00   0.91905   0.12
   7   3   1 o  50.964     83.860      0.00    0.91831   0.09
   3   7   1 o  54.296     91.228      0.00    0.91831   0.10
   5   5   2 o  556.782    649.068     0.00    0.91626   0.89
   0   9   0 o  233.492    309.214     0.00    0.91521   0.19
   4   6   2 o  41.680     19.718     180.00   0.91065   0.07
   6   4   2 o  53.753     27.996     180.00   0.91065   0.08
   0   9   1 o  201.917    191.023     0.00    0.90711   0.32
   2   2   7 o   9.085      3.079      0.00    0.90293   0.02
   5   1   6 o  375.850    225.424    180.00   0.90236   0.60
   1   5   6 o  11.176      6.488      0.00    0.90236   0.02
   2   8   0 o  650.120    522.926     0.00    0.89872   0.53
   8   2   0 o  324.655    263.912     0.00    0.89872   0.25
   1   3   7 o  16.126     12.783     180.00   0.89755   0.03
   3   1   7 o  237.793    190.235    180.00   0.89755   0.40
   5   4   4 o  107.168    86.173     180.00   0.89736   0.18
   4   5   4 o  79.300     63.747     180.00   0.89736   0.13
   4   4   5 o  761.484    586.481    180.00   0.89693   1.21
   3   7   2 o  71.509     19.690     180.00   0.89440   0.11
   7   3   2 o  176.075    42.954     180.00   0.89440   0.27
   5   3   5 o  42.158     13.846      0.00    0.89165   0.07
   0   7   5 o  68.563     23.687     180.00   0.89165   0.11
   3   5   5 o  52.271     16.673     180.00   0.89165   0.08
   8   2   1 o  550.288    182.414     0.00    0.89104   0.85
   2   8   1 o  198.759    67.168      0.00    0.89104   0.30
   1   8   3 o  230.966    65.509      0.00    0.88779   0.36
   8   1   3 o  15.783      4.297     180.00   0.88779   0.03
   3   6   4 o  29.748      4.050     180.00   0.88689   0.05
   6   3   4 o  41.401      6.007     180.00   0.88689   0.07
   0   9   2 o  1146.976   432.864     0.00    0.88403   1.85
   0   4   7 o  44.560     19.510     180.00   0.88198   0.08
   0   8   4 o  1043.849   476.426     0.00    0.88179   1.73
   5   5   3 o  465.288    268.250     0.00    0.87765   0.79
   0   6   6 o  793.093    391.393     0.00    0.87644   1.40
   6   2   5 o  14.217      7.095     180.00   0.87638   0.02
   2   6   5 o  230.926    115.007     0.00    0.87638   0.39
   4   6   3 o  14.616      3.763     180.00   0.87271   0.02
   6   4   3 o  148.093    35.430     180.00   0.87271   0.25
   4   3   6 o  1329.695   593.727    180.00   0.87152   2.35
   3   4   6 o  80.792     32.386     180.00   0.87152   0.15
   2   8   2 o  139.656    103.056     0.00    0.86914   0.25
   8   2   2 o  1363.804   1013.304    0.00    0.86914   2.43
_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                    7
_reflns_d_resolution_high              0.869
_reflns_d_resolution_low               8.237
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
