data_APS-18_publ

_pd_block_id
  2010-01-22T09:47|APS-18|Matthias_Gottschalk|STOE_Stadi_P

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2010-01-22T09:47
_audit_author_name                     "Matthias Gottschalk"
_audit_update_record
; 2010-01-22T09:47  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                0.01
_refine_ls_shift/su_mean               0.00
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           40
_refine_ls_goodness_of_fit_all         1.04
_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                         9.43536(13)
_cell_length_b                         9.43536
_cell_length_c                         6.86572(11)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           529.338(17)
_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      -0.0002(6)    1.0        Uiso   0.0246(10)    4
Ca
Ca2    -0.0066(4)    0.24627(32)  0.25         1.0        Uiso   0.0282(8)     6
P 
P1      0.3694(4)    0.4007(4)    0.25         1.0        Uiso   0.0280(11)    6
O 
O1      0.4829(8)    0.3272(7)    0.25         1.0        Uiso   0.0154(22)    6
O 
O2      0.4636(9)    0.5875(8)    0.25         1.0        Uiso   0.0210(24)    6
O 
O3      0.2564(6)    0.3420(6)    0.0677(6)    1.0        Uiso   0.0157(17)   12
F 
F1      0.0          0.0          0.25         0.769(21)  Uiso   0.026(4)      2
Cl
Cl1     0.0          0.0          0.376(4)     0.116(11)  Uiso   0.025(12)     4
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ca5 Cl0.23 F0.77 O12 P3"
_chemical_formula_weight               508.11
_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               3.430(8)  .     -2_664  N
  Ca1       Ca1               3.436(8)  .     -2_665  N
  Ca1       Ca2             3.9575(30)  .      1_655  N
  Ca1       Ca2             4.0293(29)  .      2_654  N
  Ca1       Ca2             3.9583(30)  .      3_665  N
  Ca1       Ca2             4.0298(29)  .      4_664  N
  Ca1       Ca2             3.9580(30)  .      5_555  N
  Ca1       Ca2             4.0301(29)  .      6_554  N
  Ca1       P1                3.607(4)  .      1_555  N
  Ca1       P1              3.1946(34)  .      2_654  N
  Ca1       P1                3.606(4)  .      3_655  N
  Ca1       P1              3.1954(34)  .      4_664  N
  Ca1       P1                3.606(4)  .      5_665  N
  Ca1       P1              3.1950(34)  .      6_554  N
  Ca1       O1                2.421(6)  .      1_555  N
  Ca1       O1                2.421(6)  .      3_655  N
  Ca1       O1                2.421(6)  .      5_665  N
  Ca1       O2                2.434(6)  .      2_654  N
  Ca1       O2                2.435(6)  .      4_664  N
  Ca1       O2                2.434(6)  .      6_554  N
  Ca1       O3                2.812(5)  .     -1_665  N
  Ca1       O3                2.812(5)  .     -3_555  N
  Ca1       O3                2.811(5)  .     -5_655  N
  Ca2       Ca1             3.9575(30)  .      1_455  N
  Ca2       Ca1             4.0301(29)  .      2_555  N
  Ca2       Ca1             4.0298(29)  .     -1_665  N
  Ca2       Ca1             3.9583(30)  .     -2_565  N
  Ca2       Ca2             4.1631(14)  .      2_554  N
  Ca2       Ca2             4.1631(14)  .      2_555  N
  Ca2       Ca2               4.079(4)  .      3_555  N
  Ca2       Ca2               4.079(4)  .      5_555  N
  Ca2       Ca2             4.1631(14)  .      6_554  N
  Ca2       Ca2             4.1631(14)  .      6_555  N
  Ca2       P1                3.089(5)  .      1_555  N
  Ca2       P1                3.309(5)  .      3_555  N
  Ca2       P1                3.461(4)  .      5_565  N
  Ca2       O1                2.702(8)  .      3_555  N
  Ca2       O2                2.375(7)  .      5_565  N
  Ca2       O3                2.510(6)  .      1_555  N
  Ca2       O3                2.322(4)  .      2_555  N
  Ca2       O3                2.510(6)  .     -4_555  N
  Ca2       O3                2.322(4)  .     -5_555  N
  Ca2       F1              2.3552(24)  .      1_555  N
  Ca2       Cl1              2.508(10)  .      1_555  N
  Ca2       Cl1              3.486(22)  .      2_554  N
  Ca2       Cl1              3.486(22)  .     -1_556  N
  Ca2       Cl1              2.508(10)  .     -2_555  N
  P1        Ca1               3.607(4)  .      1_555  N
  P1        Ca1             3.1950(34)  .      2_555  N
  P1        Ca1             3.1954(34)  .     -1_665  N
  P1        Ca1               3.606(4)  .     -2_665  N
  P1        Ca2               3.089(5)  .      1_555  N
  P1        Ca2               3.461(4)  .      3_665  N
  P1        Ca2               3.309(5)  .      5_555  N
  P1        O1                1.539(8)  .      1_555  N
  P1        O2                1.526(6)  .      1_555  N
  P1        O3                1.556(5)  .      1_555  N
  P1        O3                1.556(5)  .     -4_555  N
  O1        Ca1               2.421(6)  .      1_555  N
  O1        Ca1               2.421(6)  .     -2_665  N
  O1        Ca2               2.702(8)  .      5_555  N
  O1        P1                1.539(8)  .      1_555  N
  O2        Ca1               2.434(6)  .      2_555  N
  O2        Ca1               2.435(6)  .     -1_665  N
  O2        Ca2               2.375(7)  .      3_665  N
  O2        P1                1.526(6)  .      1_555  N
  O3        Ca1               2.812(5)  .     -1_665  N
  O3        Ca2               2.510(6)  .      1_555  N
  O3        Ca2               2.322(4)  .      6_554  N
  O3        P1                1.556(5)  .      1_555  N
  F1        Ca2             2.3552(24)  .      1_555  N
  F1        Ca2             2.3552(24)  .      3_555  N
  F1        Ca2             2.3552(24)  .      5_555  N
  F1        Cl1              0.863(30)  .      1_555  N
  F1        Cl1              2.570(30)  .      2_554  N
  F1        Cl1              2.570(30)  .     -1_556  N
  F1        Cl1              0.863(30)  .     -2_555  N
  Cl1       Ca2              2.508(10)  .      1_555  N
  Cl1       Ca2              3.486(22)  .      2_555  N
  Cl1       Ca2              2.508(10)  .      3_555  N
  Cl1       Ca2              3.486(22)  .      4_555  N
  Cl1       Ca2              2.508(10)  .      5_555  N
  Cl1       Ca2              3.486(22)  .      6_555  N
  Cl1       F1               0.863(30)  .      1_555  N
  Cl1       F1               2.570(30)  .      2_555  N
  Cl1       Cl1                1.71(6)  .     -1_556  N
  Cl1       Cl1                1.73(6)  .     -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                57.55(8)     -2_664  .      2_654  N
  Ca1       Ca1       P1                57.53(8)     -2_664  .      4_664  N
  Ca1       Ca1       P1                57.53(8)     -2_664  .      6_554  N
  Ca1       Ca1       O1              135.18(13)     -2_665  .      1_555  N
  Ca1       Ca1       O1              135.22(13)     -2_665  .      3_655  N
  Ca1       Ca1       O1              135.21(13)     -2_665  .      5_665  N
  Ca1       Ca1       O2               45.23(14)     -2_665  .      2_654  N
  Ca1       Ca1       O2               45.21(14)     -2_665  .      4_664  N
  Ca1       Ca1       O2               45.21(14)     -2_665  .      6_554  N
  Ca1       Ca1       O3               80.51(12)     -2_665  .     -1_665  N
  Ca1       Ca1       O3               80.51(12)     -2_665  .     -3_555  N
  Ca1       Ca1       O3               80.53(12)     -2_665  .     -5_655  N
  Ca1       Ca1       P1               122.48(8)     -2_665  .      2_654  N
  Ca1       Ca1       P1               122.45(8)     -2_665  .      4_664  N
  Ca1       Ca1       P1               122.46(8)     -2_665  .      6_554  N
  Ca1       Ca1       O1               44.79(13)     -2_666  .      1_555  N
  Ca1       Ca1       O1               44.80(13)     -2_666  .      3_655  N
  Ca1       Ca1       O1               44.80(13)     -2_666  .      5_665  N
  Ca1       Ca1       O2              134.80(14)     -2_666  .      2_654  N
  Ca1       Ca1       O2              134.76(14)     -2_666  .      4_664  N
  Ca1       Ca1       O2              134.79(14)     -2_666  .      6_554  N
  Ca1       Ca1       O3               99.48(12)     -2_666  .     -1_665  N
  Ca1       Ca1       O3               99.47(12)     -2_666  .     -3_555  N
  Ca1       Ca1       O3               99.50(12)     -2_666  .     -5_655  N
  P1        Ca1       P1               93.89(11)      2_654  .      4_664  N
  P1        Ca1       P1               93.90(11)      2_654  .      6_554  N
  P1        Ca1       O1              166.78(18)      2_654  .      1_555  N
  P1        Ca1       O1               97.26(13)      2_654  .      3_655  N
  P1        Ca1       O1               92.49(14)      2_654  .      5_665  N
  P1        Ca1       O2               27.45(15)      2_654  .      2_654  N
  P1        Ca1       O2               98.59(18)      2_654  .      4_664  N
  P1        Ca1       O2               66.67(18)      2_654  .      6_554  N
  P1        Ca1       O3               93.73(13)      2_654  .     -1_665  N
  P1        Ca1       O3              122.91(15)      2_654  .     -3_555  N
  P1        Ca1       O3               29.14(10)      2_654  .     -5_655  N
  P1        Ca1       P1               93.88(11)      4_664  .      6_554  N
  P1        Ca1       O1               92.46(14)      4_664  .      1_555  N
  P1        Ca1       O1              166.76(18)      4_664  .      3_655  N
  P1        Ca1       O1               97.23(13)      4_664  .      5_665  N
  P1        Ca1       O2               66.65(18)      4_664  .      2_654  N
  P1        Ca1       O2               27.44(15)      4_664  .      4_664  N
  P1        Ca1       O2               98.58(18)      4_664  .      6_554  N
  P1        Ca1       O3               29.13(10)      4_664  .     -1_665  N
  P1        Ca1       O3               93.71(13)      4_664  .     -3_555  N
  P1        Ca1       O3              122.90(15)      4_664  .     -5_655  N
  P1        Ca1       O1               97.23(13)      6_554  .      1_555  N
  P1        Ca1       O1               92.49(14)      6_554  .      3_655  N
  P1        Ca1       O1              166.78(18)      6_554  .      5_665  N
  P1        Ca1       O2               98.59(18)      6_554  .      2_654  N
  P1        Ca1       O2               66.66(18)      6_554  .      4_664  N
  P1        Ca1       O2               27.44(15)      6_554  .      6_554  N
  P1        Ca1       O3              122.89(15)      6_554  .     -1_665  N
  P1        Ca1       O3               29.13(10)      6_554  .     -3_555  N
  P1        Ca1       O3               93.74(13)      6_554  .     -5_655  N
  O1        Ca1       O1               75.21(20)      1_555  .      3_655  N
  O1        Ca1       O1               75.20(20)      1_555  .      5_665  N
  O1        Ca1       O2              154.49(23)      1_555  .      2_654  N
  O1        Ca1       O2               92.38(15)      1_555  .      4_664  N
  O1        Ca1       O2              123.72(21)      1_555  .      6_554  N
  O1        Ca1       O3               86.22(17)      1_555  .     -1_665  N
  O1        Ca1       O3               68.12(17)      1_555  .     -3_555  N
  O1        Ca1       O3              142.10(20)      1_555  .     -5_655  N
  O1        Ca1       O1               75.21(20)      3_655  .      5_665  N
  O1        Ca1       O2              123.74(21)      3_655  .      2_654  N
  O1        Ca1       O2              154.51(23)      3_655  .      4_664  N
  O1        Ca1       O2               92.41(15)      3_655  .      6_554  N
  O1        Ca1       O3              142.08(20)      3_655  .     -1_665  N
  O1        Ca1       O3               86.24(17)      3_655  .     -3_555  N
  O1        Ca1       O3               68.14(17)      3_655  .     -5_655  N
  O1        Ca1       O2               92.40(15)      5_665  .      2_654  N
  O1        Ca1       O2              123.70(21)      5_665  .      4_664  N
  O1        Ca1       O2              154.54(23)      5_665  .      6_554  N
  O1        Ca1       O3               68.12(17)      5_665  .     -1_665  N
  O1        Ca1       O3              142.08(20)      5_665  .     -3_555  N
  O1        Ca1       O3               86.24(17)      5_665  .     -5_655  N
  O2        Ca1       O2               75.85(22)      2_654  .      4_664  N
  O2        Ca1       O2               75.87(22)      2_654  .      6_554  N
  O2        Ca1       O3               68.39(19)      2_654  .     -1_665  N
  O2        Ca1       O3              125.14(21)      2_654  .     -3_555  N
  O2        Ca1       O3               56.26(17)      2_654  .     -5_655  N
  O2        Ca1       O2               75.86(22)      4_664  .      6_554  N
  O2        Ca1       O3               56.24(17)      4_664  .     -1_665  N
  O2        Ca1       O3               68.39(19)      4_664  .     -3_555  N
  O2        Ca1       O3              125.15(21)      4_664  .     -5_655  N
  O2        Ca1       O3              125.14(21)      6_554  .     -1_665  N
  O2        Ca1       O3               56.25(17)      6_554  .     -3_555  N
  O2        Ca1       O3               68.41(19)      6_554  .     -5_655  N
  O3        Ca1       O3               117.32(7)     -1_665  .     -3_555  N
  O3        Ca1       O3               117.34(7)     -1_665  .     -5_655  N
  O3        Ca1       O3               117.35(7)     -3_555  .     -5_655  N
  P1        Ca2       O1              171.78(18)      1_555  .      3_555  N
  P1        Ca2       O2               69.21(20)      1_555  .      5_565  N
  P1        Ca2       O3               30.06(11)      1_555  .      1_555  N
  P1        Ca2       O3              107.28(13)      1_555  .      2_555  N
  P1        Ca2       O3               30.06(11)      1_555  .     -4_556  N
  P1        Ca2       O3              107.28(13)      1_555  .     -5_555  N
  P1        Ca2       F1               82.82(10)      1_555  .      1_555  N
  P1        Ca2       Cl1              83.26(10)      1_555  .      1_555  N
  P1        Ca2       Cl1              83.26(10)      1_555  .     -2_556  N
  O1        Ca2       O2              102.58(25)      3_555  .      5_565  N
  O1        Ca2       O3              149.68(10)      3_555  .      1_555  N
  O1        Ca2       O3               71.42(12)      3_555  .      2_555  N
  O1        Ca2       O3              149.68(10)      3_555  .     -4_556  N
  O1        Ca2       O3               71.42(12)      3_555  .     -5_555  N
  O1        Ca2       F1              105.40(18)      3_555  .      1_555  N
  O1        Ca2       Cl1             104.44(18)      3_555  .      1_555  N
  O1        Ca2       Cl1             104.44(18)      3_555  .     -2_556  N
  O2        Ca2       O3               74.69(19)      5_565  .      1_555  N
  O2        Ca2       O3               86.82(16)      5_565  .      2_555  N
  O2        Ca2       O3               74.69(19)      5_565  .     -4_556  N
  O2        Ca2       O3               86.82(16)      5_565  .     -5_555  N
  O2        Ca2       F1              152.02(22)      5_565  .      1_555  N
  O2        Ca2       Cl1               146.0(4)      5_565  .      1_555  N
  O2        Ca2       Cl1               146.0(4)      5_565  .     -2_556  N
  O3        Ca2       O3              137.18(21)      1_555  .      2_555  N
  O3        Ca2       O3               59.83(21)      1_555  .     -4_556  N
  O3        Ca2       O3                78.27(9)      1_555  .     -5_555  N
  O3        Ca2       F1               81.14(12)      1_555  .      1_555  N
  O3        Ca2       Cl1                91.5(4)      1_555  .      1_555  N
  O3        Ca2       Cl1              71.56(29)      1_555  .     -2_556  N
  O3        Ca2       O3                78.27(9)      2_555  .     -4_556  N
  O3        Ca2       O3              139.84(24)      2_555  .     -5_555  N
  O3        Ca2       F1              102.01(15)      2_555  .      1_555  N
  O3        Ca2       Cl1                82.7(6)      2_555  .      1_555  N
  O3        Ca2       Cl1               121.2(6)      2_555  .     -2_556  N
  O3        Ca2       O3              137.18(21)     -4_556  .     -5_555  N
  O3        Ca2       F1               81.14(12)     -4_556  .      1_555  N
  O3        Ca2       Cl1              71.56(29)     -4_556  .      1_555  N
  O3        Ca2       Cl1                91.5(4)     -4_556  .     -2_556  N
  O3        Ca2       F1              102.01(15)     -5_555  .      1_555  N
  O3        Ca2       Cl1               121.2(6)     -5_555  .      1_555  N
  O3        Ca2       Cl1                82.7(6)     -5_555  .     -2_556  N
  F1        Ca2       Cl1                20.1(6)      1_555  .      1_555  N
  F1        Ca2       Cl1                20.1(6)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1               40.3(13)      1_555  .     -2_556  N
  Ca1       P1        Ca1              64.92(16)      2_555  .     -1_665  N
  Ca1       P1        Ca2               79.77(9)      2_555  .      1_555  N
  Ca1       P1        O1              136.46(19)      2_555  .      1_555  N
  Ca1       P1        O2               47.32(21)      2_555  .      1_555  N
  Ca1       P1        O3              112.88(26)      2_555  .      1_555  N
  Ca1       P1        O3               61.63(19)      2_555  .     -4_556  N
  Ca1       P1        Ca2               79.76(9)     -1_665  .      1_555  N
  Ca1       P1        O1              136.48(19)     -1_665  .      1_555  N
  Ca1       P1        O2               47.33(21)     -1_665  .      1_555  N
  Ca1       P1        O3               61.63(19)     -1_665  .      1_555  N
  Ca1       P1        O3              112.87(26)     -1_665  .     -4_556  N
  Ca2       P1        O1              132.92(30)      1_555  .      1_555  N
  Ca2       P1        O2                114.4(4)      1_555  .      1_555  N
  Ca2       P1        O3               53.92(22)      1_555  .      1_555  N
  Ca2       P1        O3               53.92(22)      1_555  .     -4_556  N
  O1        P1        O2                112.7(5)      1_555  .      1_555  N
  O1        P1        O3              110.28(28)      1_555  .      1_555  N
  O1        P1        O3              110.28(28)      1_555  .     -4_556  N
  O2        P1        O3              108.12(27)      1_555  .      1_555  N
  O2        P1        O3              108.12(27)      1_555  .     -4_556  N
  O3        P1        O3                107.2(4)      1_555  .     -4_556  N
  Ca1       O1        Ca1              90.41(25)      1_555  .     -2_665  N
  Ca1       O1        Ca2             101.03(18)      1_555  .      5_555  N
  Ca1       O1        P1              129.84(18)      1_555  .      1_555  N
  Ca1       O1        Ca2             101.03(18)     -2_665  .      5_555  N
  Ca1       O1        P1              129.83(18)     -2_665  .      1_555  N
  Ca2       O1        P1               98.86(35)      5_555  .      1_555  N
  Ca1       O2        Ca1              89.56(28)      2_555  .     -1_665  N
  Ca1       O2        Ca2             113.81(20)      2_555  .      3_665  N
  Ca1       O2        P1              105.23(28)      2_555  .      1_555  N
  Ca1       O2        Ca2             113.83(20)     -1_665  .      3_665  N
  Ca1       O2        P1              105.23(28)     -1_665  .      1_555  N
  Ca2       O2        P1                123.6(4)      3_665  .      1_555  N
  Ca1       O3        Ca2              98.28(14)     -1_665  .      1_555  N
  Ca1       O3        Ca2             100.45(18)     -1_665  .      6_554  N
  Ca1       O3        P1               89.24(23)     -1_665  .      1_555  N
  Ca2       O3        Ca2             118.93(24)      1_555  .      6_554  N
  Ca2       O3        P1               96.03(25)      1_555  .      1_555  N
  Ca2       O3        P1              141.42(32)      6_554  .      1_555  N
  Ca2       F1        Ca2                  120.0      1_555  .      3_555  N
  Ca2       F1        Ca2                  120.0      1_555  .      5_555  N
  Ca2       F1        Cl1                   90.0      1_555  .      1_555  N
  Ca2       F1        Cl1                   90.0      1_555  .      2_554  N
  Ca2       F1        Cl1                   90.0      1_555  .     -1_556  N
  Ca2       F1        Cl1                   90.0      1_555  .     -2_556  N
  Ca2       F1        Ca2                  120.0      3_555  .      5_555  N
  Ca2       F1        Cl1                   90.0      3_555  .      1_555  N
  Ca2       F1        Cl1                   90.0      3_555  .      2_554  N
  Ca2       F1        Cl1                   90.0      3_555  .     -1_556  N
  Ca2       F1        Cl1                   90.0      3_555  .     -2_556  N
  Ca2       F1        Cl1                   90.0      5_555  .      1_555  N
  Ca2       F1        Cl1                   90.0      5_555  .      2_554  N
  Ca2       F1        Cl1                   90.0      5_555  .     -1_556  N
  Ca2       F1        Cl1                   90.0      5_555  .     -2_556  N
  Cl1       F1        Cl1                  180.0      1_555  .      2_554  N
  Cl1       F1        Cl1                    0.0      1_555  .     -1_556  N
  Cl1       F1        Cl1                  180.0      1_555  .     -2_556  N
  Cl1       F1        Cl1               179.9802      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               108.8(7)      1_555  .      3_555  N
  Ca2       Cl1       Ca2               108.8(7)      1_555  .      5_555  N
  Ca2       Cl1       F1                 69.9(6)      1_555  .      1_555  N
  Ca2       Cl1       F1                110.1(6)      1_555  .      2_555  N
  Ca2       Cl1       Cl1               110.1(6)      1_555  .     -1_556  N
  Ca2       Cl1       Cl1                69.9(6)      1_555  .     -2_556  N
  Ca2       Cl1       Ca2               108.8(7)      3_555  .      5_555  N
  Ca2       Cl1       F1                 69.9(6)      3_555  .      1_555  N
  Ca2       Cl1       F1                110.1(6)      3_555  .      2_555  N
  Ca2       Cl1       Cl1               110.1(6)      3_555  .     -1_556  N
  Ca2       Cl1       Cl1                69.9(6)      3_555  .     -2_556  N
  Ca2       Cl1       F1                 69.9(6)      5_555  .      1_555  N
  Ca2       Cl1       F1                110.1(6)      5_555  .      2_555  N
  Ca2       Cl1       Cl1               110.1(6)      5_555  .     -1_556  N
  Ca2       Cl1       Cl1                69.9(6)      5_555  .     -2_556  N
  F1        Cl1       F1                   180.0      1_555  .      2_555  N
  F1        Cl1       Cl1               179.9802      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               179.9604      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          1.538    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         0.462    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              0.0471
_pd_proc_ls_prof_wR_factor             0.0657
_pd_proc_ls_prof_wR_expected           0.0633
_refine_ls_R_Fsqd_factor               0.26975

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  4 terms.
 Shifted Chebyshev function of 1st kind
      1:    225.411     2:   -230.848     3:    136.559     4:   -45.0313    
;

_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)   =   21.218 #2(GV)   =  -27.500 #3(GW)   =   24.877
 #4(LX)   =    2.233 #5(LY)   =    6.735 #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                 2010-01-22T09:47:00
_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              5.00455
_pd_proc_2theta_range_max              124.99455
_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
  1666.0    0.0         747.19452   .
  1673.0    0.0         746.96344   .
  1622.0    0.0         746.73242   .
  1718.0    0.0         746.50159   .
  1753.0    0.0         746.27069   .
  1713.0    0.0         746.03979   .
  1696.0    0.0         745.80908   .
  1663.0    0.0         745.57837   .
  1679.0    0.0         745.34766   .
  1653.0    0.0         745.11700   .
  1589.0    0.0         744.88647   .
  1744.0    0.0         744.65594   .
  1628.0    0.0         744.42554   .
  1624.0    0.0         744.19501   .
  1628.0    0.0         743.96472   .
  1617.0    0.0         743.73444   .
  1660.0    0.0         743.50421   .
  1646.0    0.0         743.27393   .
  1676.0    0.0         743.04382   .
  1638.0    0.0         742.81372   .
  1654.0    0.0         742.58368   .
  1662.0    0.0         742.35364   .
  1664.0    0.0         742.12372   .
  1667.0    0.0         741.89386   .
  1641.0    0.0         741.66394   .
  1641.0    0.0         741.43420   .
  1723.0    0.0         741.20441   .
  1644.0    0.0         740.97479   .
  1658.0    0.0         740.74512   .
  1669.0    0.0         740.51556   .
  1706.0    0.0         740.28607   .
  1641.0    0.0         740.05652   .
  1634.0    0.0         739.82709   .
  1667.0    0.0         739.59778   .
  1666.0    0.0         739.36847   .
  1638.0    0.0         739.13916   .
  1620.0    0.0         738.90991   .
  1669.0    0.0         738.68079   .
  1628.0    0.0         738.45172   .
  1603.0    0.0         738.22253   .
  1587.0    0.0         737.99359   .
  1614.0    0.0         737.76465   .
  1633.0    0.0         737.53571   .
  1646.0    0.0         737.30688   .
  1659.0    0.0         737.07806   .
  1603.0    0.0         736.84930   .
  1581.0    0.0         736.62054   .
  1697.0    0.0         736.39197   .
  1617.0    0.0         736.16333   .
  1676.0    0.0         735.93481   .
  1631.0    0.0         735.70630   .
  1572.0    0.0         735.47791   .
  1606.0    0.0         735.24951   .
  1657.0    0.0         735.02124   .
  1671.0    0.0         734.79285   .
  1739.0    0.0         734.56464   .
  1681.0    0.0         734.33649   .
  1647.0    0.0         734.10828   .
  1658.0    0.0         733.88025   .
  1622.0    0.0         733.65222   .
  1615.0    0.0         733.42426   .
  1634.0    0.0         733.19629   .
  1606.0    0.0         732.96844   .
  1695.0    0.0         732.74066   .
  1661.0    0.0         732.51294   .
  1623.0    0.0         732.28516   .
  1676.0    0.0         732.05750   .
  1663.0    0.0         731.82990   .
  1662.0    0.0         731.60236   .
  1706.0    0.0         731.37482   .
  1691.0    0.0         731.14734   .
  1683.0    0.0         730.91998   .
  1684.0    0.0         730.69257   .
  1600.0    0.0         730.46533   .
  1667.0    0.0         730.23804   .
  1669.0    0.0         730.01086   .
  1666.0    0.0         729.78363   .
  1683.0    0.0         729.55658   .
  1646.0    0.0         729.32959   .
  1659.0    0.0         729.10260   .
  1669.0    0.0         728.87561   .
  1623.0    0.0         728.64874   .
  1596.0    0.0         728.42194   .
  1642.0    0.0         728.19507   .
  1643.0    0.0         727.96838   .
  1639.0    0.0         727.74170   .
  1583.0    0.0         727.51514   .
  1644.0    0.0         727.28845   .
  1577.0    0.0         727.06201   .
  1572.0    0.0         726.83551   .
  1630.0    0.0         726.60907   .
  1579.0    0.0         726.38269   .
  1659.0    0.0         726.15637   .
  1616.0    0.0         725.93011   .
  1675.0    0.0         725.70392   .
  1628.0    0.0         725.47772   .
  1648.0    0.0         725.25159   .
  1594.0    0.0         725.02557   .
  1627.0    0.0         724.79956   .
  1574.0    0.0         724.57355   .
  1617.0    0.0         724.34766   .
  1609.0    0.0         724.12189   .
  1642.0    0.0         723.89600   .
  1601.0    0.0         723.67023   .
  1539.0    0.0         723.44452   .
  1625.0    0.0         723.21893   .
  1604.0    0.0         722.99329   .
  1562.0    0.0         722.76770   .
  1644.0    0.0         722.54224   .
  1598.0    0.0         722.31671   .
  1562.0    0.0         722.09143   .
  1663.0    0.0         721.86603   .
  1579.0    0.0         721.64081   .
  1599.0    0.0         721.41553   .
  1561.0    0.0         721.19037   .
  1540.0    0.0         720.96521   .
  1587.0    0.0         720.74011   .
  1621.0    0.0         720.51508   .
  1547.0    0.0         720.29010   .
  1598.0    0.0         720.06519   .
  1604.0    0.0         719.84033   .
  1562.0    0.0         719.61542   .
  1615.0    0.0         719.39069   .
  1562.0    0.0         719.16595   .
  1506.0    0.0         718.94122   .
  1619.0    0.0         718.71667   .
  1611.0    0.0         718.49213   .
  1539.0    0.0         718.26764   .
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  142.0     0.00704     136.37903   139.75949
  144.0     0.00694     136.33080   139.17952
  116.0     0.00862     136.28258   138.66530
  133.0     0.00752     136.23439   138.20445
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  128.0     0.00781     136.13814   137.40894
  133.0     0.00752     136.09000   137.06229
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  154.0     0.00649     135.94586   136.18011
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  158.0     0.00633     135.51472   134.46010
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  115.0     0.00870     134.94305   133.06760
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  125.0     0.00800     119.81109   121.05343
  124.0     0.00806     119.77197   120.98486
  108.0     0.00926     119.73294   120.96274
  135.0     0.00741     119.69390   120.98341
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  132.0     0.00758     119.61588   121.12287
  137.0     0.00730     119.57691   121.21577
  125.0     0.00800     119.53796   121.29810
  107.0     0.00935     119.49905   121.34401
  134.0     0.00746     119.46017   121.32677
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  111.0     0.00901     119.38244   121.03791
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  108.0     0.00926     119.30478   120.45557
  116.0     0.00862     119.26600   120.11068
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  112.0     0.00893     119.14977   119.13915
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  110.0     0.00909     119.07240   118.60048
  96.0      0.01042     119.03375   118.38013
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  118.0     0.00847     118.87941   117.77139
  112.0     0.00893     118.84088   117.66824
  107.0     0.00935     118.80236   117.57742
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  103.0     0.00971     118.72543   117.42263
  111.0     0.00901     118.68696   117.35489
  113.0     0.00885     118.64856   117.29194
  117.0     0.00855     118.61017   117.23291
  92.0      0.01087     118.57178   117.17725
  123.0     0.00813     118.53342   117.12453
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  99.0      0.01010     118.34201   116.89800
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  95.0      0.01053     117.28060   116.80698
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  119.0     0.00840     116.60765   123.25362
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  171.0     0.00585     116.23694   164.92984
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  183.0     0.00546     116.08930   201.60829
  195.0     0.00513     116.05243   208.91193
  229.0     0.00437     116.01559   213.60571
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  217.0     0.00461     115.94199   212.41121
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  190.0     0.00526     115.86847   198.40666
  180.0     0.00556     115.83177   188.76851
  160.0     0.00625     115.79504   178.63380
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  95.0      0.01053     114.52457   114.13142
  82.0      0.01220     114.48867   114.07179
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  113.0     0.00885     106.40932   116.00003
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  92.0      0.01087     90.56203    92.29697
  97.0      0.01031     90.55163    92.31570
  80.0      0.01250     90.54121    92.33086
  110.0     0.00909     90.53078    92.34044
  88.0      0.01136     90.52034    92.34244
  109.0     0.00917     90.50987    92.33505
  86.0      0.01163     90.49940    92.31711
  89.0      0.01124     90.48891    92.28778
  100.0     0.01000     90.47841    92.24712
  93.0      0.01075     90.46789    92.19582
  91.0      0.01099     90.45737    92.13511
  86.0      0.01163     90.44682    92.06667
  108.0     0.00926     90.43626    91.99231
  94.0      0.01064     90.42568    91.91396
  110.0     0.00909     90.41510    91.83331
  105.0     0.00952     90.40449    91.75195
  113.0     0.00885     90.39388    91.67110
  106.0     0.00943     90.38325    91.59191
  99.0      0.01010     90.37260    91.51505
  82.0      0.01220     90.36195    91.44126
  87.0      0.01149     90.35126    91.37086
  88.0      0.01136     90.34058    91.30425
  91.0      0.01099     90.32987    91.24155
  90.0      0.01111     90.31916    91.18283
  81.0      0.01235     90.30843    91.12814
  98.0      0.01020     90.29768    91.07738
  104.0     0.00962     90.28692    91.03044
  85.0      0.01176     90.27615    90.98717
  98.0      0.01020     90.26536    90.94737
  89.0      0.01124     90.25455    90.91082
  93.0      0.01075     90.24374    90.87733
  98.0      0.01020     90.23291    90.84664
  88.0      0.01136     90.22205    90.81853
  85.0      0.01176     90.21120    90.79279
  76.0      0.01316     90.20032    90.76919
  108.0     0.00926     90.18944    90.74752
  110.0     0.00909     90.17853    90.72758
  101.0     0.00990     90.16761    90.70921
  102.0     0.00980     90.15667    90.69225
  91.0      0.01099     90.14573    90.67657
  105.0     0.00952     90.13477    90.66203
  102.0     0.00980     90.12379    90.64851
  91.0      0.01099     90.11280    90.63596
  91.0      0.01099     90.10180    90.62424
  94.0      0.01064     90.09078    90.61337
  102.0     0.00980     90.07974    90.60323
  98.0      0.01020     90.06870    90.59379
  126.0     0.00794     90.05763    90.58501
  95.0      0.01053     90.04655    90.57687
  100.0     0.01000     90.03546    90.56937
  120.0     0.00833     90.02436    90.56252
  89.0      0.01124     90.01324    90.55620
  99.0      0.01010     90.00209    90.55054
  123.0     0.00813     89.99095    90.54548
  81.0      0.01235     89.97979    90.54102
  107.0     0.00935     89.96860    90.53716
  98.0      0.01020     89.95742    90.53398
  91.0      0.01099     89.94621    90.53141
  89.0      0.01124     89.93498    90.52953
  90.0      0.01111     89.92374    90.52838
  102.0     0.00980     89.91250    90.52791
  94.0      0.01064     89.90122    90.52823
  109.0     0.00917     89.88995    90.52930
  79.0      0.01266     89.87865    90.53123
  100.0     0.01000     89.86734    90.53405
  81.0      0.01235     89.85602    90.53780
  101.0     0.00990     89.84467    90.54253
  98.0      0.01020     89.83333    90.54832
  93.0      0.01075     89.82196    90.55524
  88.0      0.01136     89.81057    90.56339
  97.0      0.01031     89.79917    90.57285
  83.0      0.01205     89.78777    90.58373
  95.0      0.01053     89.77634    90.58890
  103.0     0.00971     89.76489    90.60314
  104.0     0.00962     89.75344    90.61929
  83.0      0.01205     89.74197    90.63754
  103.0     0.00971     89.73048    90.65820
  98.0      0.01020     89.71898    90.68153
  87.0      0.01149     89.70747    90.70789
  87.0      0.01149     89.69594    90.73772
  86.0      0.01163     89.68440    90.77151
  118.0     0.00847     89.67284    90.80981
  102.0     0.00980     89.66127    90.85325
  99.0      0.01010     89.64967    90.90267
  118.0     0.00847     89.63808    90.95889
  100.0     0.01000     89.62646    91.02292
  95.0      0.01053     89.61483    91.09585
  106.0     0.00943     89.60318    91.17897
  105.0     0.00952     89.59151    91.27361
  89.0      0.01124     89.57985    91.38126
  97.0      0.01031     89.56815    91.50352
  92.0      0.01087     89.55644    91.64207
  93.0      0.01075     89.54473    91.79870
  92.0      0.01087     89.53299    91.97514
  100.0     0.01000     89.52124    92.17323
  83.0      0.01205     89.50947    92.39468
  102.0     0.00980     89.49770    92.64111
  97.0      0.01031     89.48590    92.91405
  99.0      0.01010     89.47410    93.21473
  105.0     0.00952     89.46228    93.54414
  106.0     0.00943     89.45044    93.90279
  113.0     0.00885     89.43858    94.28987
  109.0     0.00917     89.42671    94.70689
  110.0     0.00909     89.41484    95.15172
  99.0      0.01010     89.40294    95.62856
  113.0     0.00885     89.39102    96.13364
  102.0     0.00980     89.37910    96.64575
  96.0      0.01042     89.36716    97.17086
  112.0     0.00893     89.35519    97.70162
  104.0     0.00962     89.34322    98.22889
  97.0      0.01031     89.33125    98.74149
  101.0     0.00990     89.31924    99.22633
  104.0     0.00962     89.30722    99.66869
  114.0     0.00877     89.29519    100.05307
  107.0     0.00935     89.28315    100.36406
  90.0      0.01111     89.27109    100.58805
  117.0     0.00855     89.25900    100.71456
  113.0     0.00885     89.24693    100.73789
  112.0     0.00893     89.23481    100.65766
  119.0     0.00840     89.22269    100.47906
  100.0     0.01000     89.21056    100.21217
  104.0     0.00962     89.19841    99.87073
  106.0     0.00943     89.18624    99.47038
  106.0     0.00943     89.17406    99.02748
  104.0     0.00962     89.16187    98.55765
  106.0     0.00943     89.14967    98.07511
  95.0      0.01053     89.13744    97.59240
  88.0      0.01136     89.12520    97.11996
  100.0     0.01000     89.11295    96.66655
  112.0     0.00893     89.10067    96.23911
  98.0      0.01020     89.08839    95.84340
  109.0     0.00917     89.07610    95.48371
  80.0      0.01250     89.06377    95.16355
  85.0      0.01176     89.05145    94.88541
  97.0      0.01031     89.03910    94.65111
  104.0     0.00962     89.02675    94.46181
  102.0     0.00980     89.01437    94.31812
  99.0      0.01010     89.00198    94.22011
  113.0     0.00885     88.98958    94.16737
  106.0     0.00943     88.97717    94.15906
  98.0      0.01020     88.96472    94.18877
  99.0      0.01010     88.95228    94.26498
  98.0      0.01020     88.93982    94.38026
  97.0      0.01031     88.92734    94.53199
  114.0     0.00877     88.91484    94.71680
  92.0      0.01087     88.90234    94.93084
  101.0     0.00990     88.88982    95.17289
  101.0     0.00990     88.87727    95.43038
  100.0     0.01000     88.86471    95.70013
  101.0     0.00990     88.85215    95.97443
  101.0     0.00990     88.83957    96.24421
  93.0      0.01075     88.82697    96.49940
  121.0     0.00826     88.81435    96.72895
  109.0     0.00917     88.80172    96.92152
  106.0     0.00943     88.78907    97.06617
  106.0     0.00943     88.77641    97.15332
  116.0     0.00862     88.76374    97.17591
  101.0     0.00990     88.75105    97.13001
  96.0      0.01042     88.73833    97.01549
  114.0     0.00877     88.72562    96.83600
  84.0      0.01190     88.71289    96.59823
  118.0     0.00847     88.70014    96.31110
  109.0     0.00917     88.68737    95.98486
  90.0      0.01111     88.67459    95.62993
  109.0     0.00917     88.66180    95.25623
  104.0     0.00962     88.64899    94.87265
  105.0     0.00952     88.63615    94.48685
  110.0     0.00909     88.62333    94.10513
  102.0     0.00980     88.61046    93.73255
  101.0     0.00990     88.59760    93.37308
  107.0     0.00935     88.58470    93.02973
  114.0     0.00877     88.57181    92.70464
  99.0      0.01010     88.55889    92.39929
  83.0      0.01205     88.54595    92.11465
  99.0      0.01010     88.53301    91.85122
  95.0      0.01053     88.52005    91.60908
  91.0      0.01099     88.50706    91.38802
  99.0      0.01010     88.49407    91.18760
  115.0     0.00870     88.48107    91.00720
  108.0     0.00926     88.46804    90.84602
  101.0     0.00990     88.45500    90.70320
  104.0     0.00962     88.44195    90.57779
  111.0     0.00901     88.42888    90.46882
  97.0      0.01031     88.41580    90.37531
  96.0      0.01042     88.40269    90.29630
  93.0      0.01075     88.38959    90.23099
  91.0      0.01099     88.37645    90.17839
  108.0     0.00926     88.36330    90.13778
  117.0     0.00855     88.35014    90.10833
  116.0     0.00862     88.33698    90.08846
  96.0      0.01042     88.32378    90.07935
  95.0      0.01053     88.31057    90.07948
  115.0     0.00870     88.29736    90.08815
  107.0     0.00935     88.28411    90.10480
  90.0      0.01111     88.27086    90.12872
  114.0     0.00877     88.25759    90.15918
  105.0     0.00952     88.24432    90.19545
  99.0      0.01010     88.23101    90.23653
  99.0      0.01010     88.21769    90.28137
  80.0      0.01250     88.20438    90.32962
  104.0     0.00962     88.19102    90.37793
  80.0      0.01250     88.17767    90.42551
  98.0      0.01020     88.16429    90.47038
  108.0     0.00926     88.15090    90.51045
  98.0      0.01020     88.13750    90.54340
  93.0      0.01075     88.12407    90.56721
  81.0      0.01235     88.11063    90.57996
  101.0     0.00990     88.09718    90.58030
  93.0      0.01075     88.08372    90.56757
  88.0      0.01136     88.07023    90.54176
  103.0     0.00971     88.05673    90.50373
  96.0      0.01042     88.04322    90.45493
  79.0      0.01266     88.02969    90.39736
  92.0      0.01087     88.01614    90.33325
  103.0     0.00971     88.00259    90.26499
  95.0      0.01053     87.98901    90.19486
  96.0      0.01042     87.97542    90.12497
  81.0      0.01235     87.96181    90.05724
  91.0      0.01099     87.94820    89.99282
  112.0     0.00893     87.93456    89.93427
  103.0     0.00971     87.92089    89.88229
  118.0     0.00847     87.90723    89.83794
  95.0      0.01053     87.89355    89.80222
  99.0      0.01010     87.87985    89.77590
  91.0      0.01099     87.86614    89.75977
  109.0     0.00917     87.85241    89.75439
  103.0     0.00971     87.83866    89.76037
  91.0      0.01099     87.82490    89.77811
  106.0     0.00943     87.81113    89.80805
  100.0     0.01000     87.79733    89.85040
  103.0     0.00971     87.78352    89.90536
  108.0     0.00926     87.76971    89.98039
  113.0     0.00885     87.75587    90.06069
  91.0      0.01099     87.74200    90.15337
  101.0     0.00990     87.72813    90.25812
  103.0     0.00971     87.71426    90.37439
  102.0     0.00980     87.70036    90.50134
  101.0     0.00990     87.68644    90.63797
  91.0      0.01099     87.67250    90.78291
  103.0     0.00971     87.65856    90.93443
  91.0      0.01099     87.64459    91.09032
  102.0     0.00980     87.63062    91.24801
  112.0     0.00893     87.61662    91.40430
  107.0     0.00935     87.60262    91.55552
  112.0     0.00893     87.58858    91.69771
  105.0     0.00952     87.57455    91.82658
  107.0     0.00935     87.56049    91.93819
  75.0      0.01333     87.54642    92.02883
  98.0      0.01020     87.53233    92.09590
  99.0      0.01010     87.51823    92.13816
  93.0      0.01075     87.50411    92.15585
  95.0      0.01053     87.48997    92.15087
  90.0      0.01111     87.47581    92.12656
  100.0     0.01000     87.46166    92.08739
  103.0     0.00971     87.44748    92.03851
  87.0      0.01149     87.43328    91.98535
  98.0      0.01020     87.41907    91.93317
  90.0      0.01111     87.40484    91.88689
  109.0     0.00917     87.39059    91.85080
  116.0     0.00862     87.37633    91.82858
  100.0     0.01000     87.36206    91.82323
  89.0      0.01124     87.34776    91.83707
  91.0      0.01099     87.33346    91.87183
  92.0      0.01087     87.31914    91.92858
  75.0      0.01333     87.30480    92.00773
  94.0      0.01064     87.29044    92.10919
  112.0     0.00893     87.27608    92.23215
  107.0     0.00935     87.26170    92.37512
  98.0      0.01020     87.24729    92.53588
  92.0      0.01087     87.23287    92.71138
  95.0      0.01053     87.21844    92.89767
  108.0     0.00926     87.20399    93.08978
  102.0     0.00980     87.18952    93.28172
  104.0     0.00962     87.17504    93.46667
  112.0     0.00893     87.16056    93.63692
  118.0     0.00847     87.14604    93.79097
  95.0      0.01053     87.13151    93.90725
  97.0      0.01031     87.11697    93.98502
  93.0      0.01075     87.10242    94.01842
  103.0     0.00971     87.08784    94.00349
  97.0      0.01031     87.07324    93.93888
  107.0     0.00935     87.05864    93.82604
  103.0     0.00971     87.04401    93.66875
  103.0     0.00971     87.02937    93.47287
  90.0      0.01111     87.01472    93.24542
  94.0      0.01064     87.00005    92.99395
  103.0     0.00971     86.98537    92.72600
  100.0     0.01000     86.97067    92.44858
  100.0     0.01000     86.95595    92.16790
  107.0     0.00935     86.94122    91.88932
  79.0      0.01266     86.92647    91.61735
  104.0     0.00962     86.91170    91.35551
  102.0     0.00980     86.89693    91.10690
  97.0      0.01031     86.88213    90.87374
  100.0     0.01000     86.86732    90.65791
  115.0     0.00870     86.85249    90.46092
  94.0      0.01064     86.83764    90.28391
  112.0     0.00893     86.82278    90.12770
  98.0      0.01020     86.80791    89.99310
  91.0      0.01099     86.79301    89.88068
  97.0      0.01031     86.77811    89.79091
  101.0     0.00990     86.76318    89.72424
  100.0     0.01000     86.74824    89.68106
  108.0     0.00926     86.73330    89.66178
  93.0      0.01075     86.71832    89.66673
  100.0     0.01000     86.70334    89.69633
  101.0     0.00990     86.68833    89.75084
  84.0      0.01190     86.67331    89.82671
  88.0      0.01136     86.65828    89.93249
  108.0     0.00926     86.64322    90.06426
  108.0     0.00926     86.62817    90.22240
  94.0      0.01064     86.61308    90.40685
  99.0      0.01010     86.59798    90.61758
  97.0      0.01031     86.58286    90.85431
  92.0      0.01087     86.56773    91.11648
  106.0     0.00943     86.55258    91.40312
  111.0     0.00901     86.53741    91.71288
  91.0      0.01099     86.52225    92.04382
  103.0     0.00971     86.50703    92.39333
  101.0     0.00990     86.49184    92.75811
  111.0     0.00901     86.47660    93.13377
  109.0     0.00917     86.46137    93.51485
  96.0      0.01042     86.44611    93.89471
  117.0     0.00855     86.43082    94.26517
  112.0     0.00893     86.41553    94.61703
  86.0      0.01163     86.40022    94.93969
  113.0     0.00885     86.38491    95.22196
  120.0     0.00833     86.36955    95.45258
  116.0     0.00862     86.35421    95.62110
  100.0     0.01000     86.33884    95.71906
  86.0      0.01163     86.32345    95.74063
  92.0      0.01087     86.30805    95.68373
  97.0      0.01031     86.29263    95.54992
  120.0     0.00833     86.27718    95.34450
  109.0     0.00917     86.26173    95.07571
  99.0      0.01010     86.24627    94.75372
  113.0     0.00885     86.23078    94.38966
  105.0     0.00952     86.21528    93.99463
  89.0      0.01124     86.19976    93.57947
  109.0     0.00917     86.18424    93.15347
  104.0     0.00962     86.16869    92.72472
  89.0      0.01124     86.15311    92.30007
  96.0      0.01042     86.13754    91.88497
  97.0      0.01031     86.12193    91.48376
  87.0      0.01149     86.10632    91.09975
  112.0     0.00893     86.09070    90.73537
  100.0    .            .           .
_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  287.811    258.328    180.00   8.17126  14.14 
   0   1   1 o  207.510    176.925     0.00    5.25652   8.60 
   1   1   0 o  337.670    96.071     180.00   4.71768   5.35 
   0   2   0 o  1375.790   568.620    180.00   4.08563  16.50 
   1   1   1 o  678.012    383.590     0.00    3.88823  14.73 
   0   2   1 o  56.740     153.085     0.00    3.51100   1.04 
   0   0   2 o  15975.046  17978.020  180.00   3.43286  47.12 
   0   1   2 o  572.438    877.635    180.00   3.16491   9.19 
   2   1   0 o  59.153     81.311     180.00   3.08845   0.53 
   1   2   0 o  2136.632   2770.008   180.00   3.08845  15.03 
   1   2   1 o  8889.727   9074.006   180.00   2.81659  100.00
   2   1   1 o  3987.094   4070.143   180.00   2.81659  45.07 
   1   1   2 o  5788.614   5867.971    0.00    2.77577  65.80 
   0   3   0 o  17692.494  17806.348   0.00    2.72375  91.81 
   0   2   2 o  4184.988   3797.460   180.00   2.62826  40.22 
   0   3   1 o  1211.571   736.724     0.00    2.53180  10.33 
   2   2   0 o  895.721    213.857     0.00    2.35884   3.27 
   1   2   2 o  1214.062   1025.106   180.00   2.29600   8.34 
   2   1   2 o  320.286    271.389     0.00    2.29600   2.16 
   1   3   0 o  1784.979   1643.894   180.00   2.26630   6.04 
   3   1   0 o  9093.014   8388.553    0.00    2.26630  30.15 
   2   2   1 o  487.606    313.378    180.00   2.23085   3.26 
   0   1   3 o  183.073    90.841      0.00    2.20377   1.17 
   1   3   1 o  546.821    409.027    180.00   2.15209   3.16 
   3   1   1 o  1408.445   1032.042    0.00    2.15209   8.64 
   0   3   2 o  718.155    365.763     0.00    2.13371   4.16 
   1   1   3 o  1990.333   1297.173    0.00    2.05908  11.04 
   0   4   0 o  1092.380   633.714     0.00    2.04281   2.97 
   0   2   3 o  1535.378   1084.839    0.00    1.99666   7.88 
   0   4   1 o  49.790     37.204      0.00    1.95798   0.27 
   2   2   2 o  9356.971   8551.701    0.00    1.94411  46.12 
   3   1   2 o  2314.173   2117.946   180.00   1.89132  10.65 
   1   3   2 o  2137.707   1958.094   180.00   1.89132   9.75 
   3   2   0 o  2575.988   2370.275   180.00   1.87462   5.71 
   2   3   0 o   3.112      2.446     180.00   1.87462   0.02 
   1   2   3 o  7835.553   7732.187    0.00    1.83876  34.52 
   2   1   3 o  3108.122   3066.838    0.00    1.83876  13.79 
   3   2   1 o  2627.096   2722.618    0.00    1.80842  10.98 
   2   3   1 o  2757.684   2857.502    0.00    1.80842  11.48 
   4   1   0 o  4942.500   5015.597    0.00    1.78311  10.02 
   1   4   0 o  4383.152   4446.909    0.00    1.78311   8.74 
   0   4   2 o  4132.488   4275.671   180.00   1.75550  16.37 
   0   3   3 o  465.706    509.026    180.00   1.75217   1.78 
   4   1   1 o  28.773     38.009      0.00    1.72586   0.12 
   1   4   1 o  101.348    131.507     0.00    1.72586   0.38 
   0   0   4 o  28727.994  34099.367   0.00    1.71643  18.46 
   0   1   4 o  178.780    400.193    180.00   1.67977   0.68 
   2   3   2 o  2268.395   3000.163   180.00   1.64528   7.69 
   3   2   2 o  52.860     70.045     180.00   1.64528   0.18 
   2   2   3 o   9.865     11.104     180.00   1.64254   0.03 
   0   5   0 o  -7.295     75.784      0.00    1.63425   0.02 
   1   1   4 o  61.063     83.741      0.00    1.61299   0.19 
   3   1   3 o  515.272    656.094    180.00   1.61033   1.72 
   1   3   3 o  906.036    1144.213   180.00   1.61033   2.90 
   0   5   1 o  385.686    862.429     0.00    1.58983   1.16 
   0   2   4 o  -0.361     58.709     180.00   1.58245   0.06 
   4   1   2 o   0.755      6.286     180.00   1.58238   0.01 
   1   4   2 o  29.342     237.402     0.00    1.58238   0.20 
   3   3   0 o  490.803    772.814     0.00    1.57256   0.77 
   4   2   0 o  2600.439   4188.685   180.00   1.54422   3.87 
   2   4   0 o  10.779     30.626     180.00   1.54422   0.05 
   3   3   1 o  1043.597   1596.792    0.00    1.53286   3.08 
   0   4   3 o  -2.127      1.943     180.00   1.52400   0.00 
   2   4   1 o  231.528    312.103    180.00   1.50659   0.62 
   4   2   1 o  709.516    972.011    180.00   1.50659   2.02 
   2   1   4 o  1077.513   1345.642   180.00   1.50030   3.04 
   1   2   4 o  517.928    658.864    180.00   1.50030   1.60 
   0   5   2 o  4215.494   4620.353   180.00   1.47558  11.14 
   1   5   0 o  823.554    1031.625   180.00   1.46760   1.12 
   5   1   0 o  -0.820      0.614     180.00   1.46760   0.01 
   0   3   4 o  3473.445   3640.881    0.00    1.45214   9.18 
   3   2   3 o  181.312    196.580    180.00   1.45020   0.54 
   2   3   3 o  2679.841   2873.169   180.00   1.45020   6.78 
   5   1   1 o  374.995    407.333    180.00   1.43518   0.96 
   1   5   1 o  3041.137   3294.582   180.00   1.43518   7.54 
   3   3   2 o  457.581    714.552     0.00    1.42969   1.27 
   2   4   2 o  163.294    456.149     0.00    1.40830   0.40 
   4   2   2 o  65.798     199.578     0.00    1.40830   0.18 
   4   1   3 o  49.722     442.412    180.00   1.40658   0.16 
   1   4   3 o  40.007     340.753    180.00   1.40658   0.12 
   2   2   4 o  -1.543      3.721     180.00   1.38788   0.00 
   1   3   4 o -19.319     180.297    180.00   1.36829   0.00 
   3   1   4 o   2.671     132.798     0.00    1.36829   0.00 
   0   6   0 o  169.871    422.850     0.00    1.36188   0.21 
   0   1   5 o  12.161     73.185      0.00    1.35416   0.03 
   5   1   2 o  556.812    703.954    180.00   1.34945   1.20 
   1   5   2 o  600.826    758.412     0.00    1.34945   1.28 
   3   4   0 o  67.851     361.544    180.00   1.34335   0.09 
   4   3   0 o  21.198     106.510     0.00    1.34335   0.03 
   0   6   1 o  24.315     16.673     180.00   1.33585   0.05 
   0   5   3 o  132.158    152.498     0.00    1.32997   0.27 
   1   1   5 o  313.679    292.372     0.00    1.31843   0.64 
   3   4   1 o  2684.910   2505.052    0.00    1.31835   5.37 
   4   3   1 o  141.679    132.268    180.00   1.31835   0.28 
   0   4   4 o  166.454    145.568     0.00    1.31413   0.35 
   5   2   0 o  1373.893   1471.169    0.00    1.30845   1.34 
   2   5   0 o  3995.626   4282.752    0.00    1.30845   3.95 
   0   2   5 o  295.618    172.904     0.00    1.30160   0.58 
   3   3   3 o  223.452    34.344     180.00   1.29608   0.45 
   5   2   1 o  364.446    301.471    180.00   1.28532   0.73 
   2   5   1 o  1106.519   922.220    180.00   1.28532   2.12 
   4   2   3 o  2749.386   2409.083    0.00    1.28007   5.23 
   2   4   3 o  249.774    219.370     0.00    1.28007   0.47 
   2   3   4 o  38.742     25.183      0.00    1.26593   0.08 
   3   2   4 o  1218.329   830.225    180.00   1.26593   2.30 
   0   6   2 o  907.227    604.455     0.00    1.26590   1.76 
   1   2   5 o  2627.240   1925.892   180.00   1.25472   4.96 
   2   1   5 o  1330.601   974.076    180.00   1.25472   2.52 
   4   3   2 o  2310.794   2074.452   180.00   1.25098   4.17 
   3   4   2 o  47.417     41.391     180.00   1.25098   0.11 
   1   6   0 o  1732.632   1363.763   180.00   1.24611   1.55 
   6   1   0 o  928.435    726.226    180.00   1.24611   0.85 
   1   4   4 o  1791.316   1512.960    0.00    1.23660   3.23 
   4   1   4 o  2963.656   2499.247    0.00    1.23660   5.39 
   5   1   3 o   4.857      1.971      0.00    1.23540   0.03 
   1   5   3 o  3144.939   2515.048    0.00    1.23540   5.64 
   0   3   5 o  166.051    122.625     0.00    1.22614   0.29 
   6   1   1 o  519.578    385.962    180.00   1.22607   0.88 
   1   6   1 o  353.365    259.095    180.00   1.22607   0.62 
   5   2   2 o  6157.379   4032.815    0.00    1.22265  10.57 
   2   5   2 o  961.517    624.055     0.00    1.22265   1.68 
   2   2   5 o  1071.281   196.978    180.00   1.18671   1.73 
   0   5   4 o  1016.994   264.457     0.00    1.18358   1.63 
   4   4   0 o  6474.525   2754.468    0.00    1.17942   5.19 
   1   3   5 o  541.360    309.430    180.00   1.17439   0.85 
   3   1   5 o  633.750    350.709     0.00    1.17439   1.04 
   1   6   2 o   0.188      0.031      0.00    1.17132   0.00 
   6   1   2 o  922.079    457.034     0.00    1.17132   1.44 
   0   6   3 o  65.654     26.101     180.00   1.17033   0.10 
   0   7   0 o  49.842     23.621     180.00   1.16732   0.04 
   5   3   0 o  1765.947   824.990     0.00    1.16732   1.37 
   3   5   0 o  303.334    141.044     0.00    1.16732   0.24 
   4   4   1 o  1326.488   881.812    180.00   1.16239   2.04 
   3   3   4 o  798.632    533.400     0.00    1.15950   1.27 
   4   3   3 o   8.307      5.564      0.00    1.15851   0.01 
   3   4   3 o  4234.310   2908.426   180.00   1.15851   6.61 
   3   5   1 o  241.194    103.755    180.00   1.15081   0.37 
   5   3   1 o   2.311      1.037      0.00    1.15081   0.00 
   0   7   1 o  16.853      8.091     180.00   1.15081   0.02 
   2   4   4 o  1575.079   1073.769   180.00   1.14800   2.50 
   4   2   4 o  2608.791   1780.252   180.00   1.14800   4.14 
   0   0   6 o  13393.755  7872.583   180.00   1.14429   3.51 
   0   4   5 o  253.276    44.873      0.00    1.13961   0.39 
   5   2   3 o  520.678    224.277     0.00    1.13590   0.81 
   2   5   3 o  1879.618   834.178     0.00    1.13590   2.84 
   0   1   6 o  923.771    274.197    180.00   1.13323   1.44 
   2   6   0 o  192.953    57.779     180.00   1.13315   0.14 
   6   2   0 o  521.689    143.643    180.00   1.13315   0.40 
   6   2   1 o  201.275    67.150     180.00   1.11802   0.29 
   2   6   1 o  111.458    37.636      0.00    1.11802   0.16 
   5   1   4 o  64.613     37.011     180.00   1.11545   0.11 
   1   5   4 o  2762.289   1713.431   180.00   1.11545   4.18 
   4   4   2 o  479.175    299.389    180.00   1.11542   0.71 
   1   1   6 o  3862.206   2570.774    0.00    1.11204   5.99 
   3   2   5 o  1663.977   1197.166    0.00    1.10775   2.53 
   2   3   5 o  950.265    680.876     0.00    1.10775   1.46 
   0   7   2 o  1477.861   1190.030   180.00   1.10517   2.19 
   5   3   2 o  2729.425   2191.676   180.00   1.10517   4.09 
   3   5   2 o  2533.035   2037.567   180.00   1.10517   3.77 
   0   2   6 o  434.500    182.919    180.00   1.10188   0.65 
   1   6   3 o  20.475      6.203     180.00   1.09439   0.04 
   6   1   3 o  993.500    433.299     0.00    1.09439   1.41 
   1   4   5 o  135.125    19.432      0.00    1.08794   0.19 
   4   1   5 o  10.753      1.224      0.00    1.08794   0.02 
   1   7   0 o  505.148    288.656     0.00    1.08231   0.37 
   7   1   0 o  4841.059   2801.981    0.00    1.08231   3.51 
   2   6   2 o  1452.424   894.131    180.00   1.07604   2.07 
   6   2   2 o  104.221    64.074      0.00    1.07604   0.15 
   1   2   6 o   0.209      0.009     180.00   1.07301   0.00 
   2   1   6 o  564.850    196.627    180.00   1.07301   0.81 
   1   7   1 o  66.785     23.918     180.00   1.06911   0.10 
   7   1   1 o  39.654     15.697      0.00    1.06911   0.05 
   0   6   4 o  880.158    362.112     0.00    1.06685   1.24 
   4   3   4 o  133.557    63.741      0.00    1.05788   0.18 
   3   4   4 o  802.762    372.833    180.00   1.05788   1.13 
   0   3   6 o  114.211    29.200     180.00   1.05497   0.16 
   0   5   5 o  550.134    545.354     0.00    1.05130   0.78 
   4   4   3 o   0.367      0.104     180.00   1.04839   0.00 
   4   5   0 o  -1.176     69.137      0.00    1.04622   0.00 
   5   4   0 o  -6.603     89.418     180.00   1.04622   0.00 
   2   5   4 o  657.735    779.910     0.00    1.04058   0.98 
   5   2   4 o   1.539      1.980      0.00    1.04058   0.00 
   5   3   3 o  13.116     14.848     180.00   1.03986   0.02 
   3   5   3 o  122.106    138.989     0.00    1.03986   0.18 
   0   7   3 o  329.277    374.412    180.00   1.03986   0.47 
   3   3   5 o  687.190    829.433     0.00    1.03432   1.03 
   5   4   1 o  457.568    551.155     0.00    1.03428   0.66 
   4   5   1 o  302.860    366.397    180.00   1.03428   0.45 
   7   1   2 o  216.599    215.701    180.00   1.03222   0.31 
   1   7   2 o  927.015    923.114     0.00    1.03222   1.34 
   2   2   6 o  1725.394   1516.769    0.00    1.02954   2.57 
   6   3   0 o  96.265     86.459     180.00   1.02948   0.07 
   3   6   0 o   0.461      0.092      0.00    1.02948   0.00 
   2   4   5 o  146.242    97.103     180.00   1.02613   0.20 
   4   2   5 o  320.637    207.921    180.00   1.02613   0.47 
   3   1   6 o  1693.022   2122.151   180.00   1.02146   2.49 
   1   3   6 o   8.595     12.240     180.00   1.02146   0.02 
   0   8   0 o  1098.334   1396.968    0.00    1.02141   0.81 
   3   6   1 o  1119.146   1415.701    0.00    1.01810   1.63 
   6   3   1 o  374.762    474.506     0.00    1.01810   0.55 
   2   6   3 o  152.909    220.394     0.00    1.01549   0.21 
   6   2   3 o  32.648     47.715      0.00    1.01549   0.05 
   0   8   1 o  -1.370     22.200     180.00   1.01029   0.00 
   6   1   4 o  779.720    1194.077   180.00   1.00839   1.19 
   1   6   4 o  421.245    650.074    180.00   1.00839   0.66 
   5   1   5 o  218.217    237.343    180.00   1.00269   0.33 
   1   5   5 o  1086.460   1179.918   180.00   1.00269   1.63 
   5   4   2 o  151.016    214.832    180.00   1.00078   0.23 
   4   5   2 o  118.860    171.165    180.00   1.00078   0.19 
   0   4   6 o  439.989    774.352    180.00   0.99833   0.74 
   2   7   0 o  241.481    434.252    180.00   0.99828   0.20 
   7   2   0 o  191.252    340.593    180.00   0.99828   0.15 
   2   7   1 o -43.946     307.181     0.00    0.98789   0.00 
   7   2   1 o  -3.572      8.801      0.00    0.98789   0.00 
   3   6   2 o  606.251    1109.132    0.00    0.98609   0.97 
   6   3   2 o  698.310    1282.041    0.00    0.98609   1.12 
   0   8   2 o  1122.307   2231.311   180.00   0.97899   1.81 
   7   1   3 o  132.999    275.526    180.00   0.97841   0.19 
   1   7   3 o   0.017      0.182     180.00   0.97841   0.00 
   2   3   6 o   4.719     383.321    180.00   0.97670   0.06 
   3   2   6 o   0.521      4.794      0.00    0.97670   0.00 
   0   1   7 o  -0.029      0.049     180.00   0.97383   0.00 
   4   4   4 o  888.547    2035.637    0.00    0.97206   1.52 
   0   6   5 o   0.321     11.787     180.00   0.96695   0.00 
   3   5   4 o   6.504     130.975     0.00    0.96525   0.02 
   5   3   4 o   7.552     267.551     0.00    0.96525   0.04 
   0   7   4 o   0.352      2.583      0.00    0.96525   0.00 
   4   1   6 o   8.043     55.447      0.00    0.96304   0.02 
   1   4   6 o  15.039     136.952     0.00    0.96304   0.05 
   1   1   7 o  -2.195      1.767      0.00    0.96028   0.00 
   3   4   5 o  89.836     779.903     0.00    0.96025   0.21 
   4   3   5 o   9.425     72.862     180.00   0.96025   0.02 
   2   7   2 o  -1.150      2.608      0.00    0.95857   0.00 
   7   2   2 o  -3.783     119.718    180.00   0.95857   0.00 
   1   8   0 o -10.837     365.791     0.00    0.95637   0.00 
   8   1   0 o   0.195     10.721     180.00   0.95637   0.00 
   0   2   7 o  -0.183      7.002      0.00    0.95372   0.00 
   4   5   3 o  92.498     188.565     0.00    0.95151   0.16 
   5   4   3 o  120.843    240.651    180.00   0.95151   0.19 
   5   2   5 o   1.597     113.241    180.00   0.94726   0.03 
   2   5   5 o  21.508     318.545    180.00   0.94726   0.08 
   1   8   1 o   7.220     69.028     180.00   0.94723   0.02 
   8   1   1 o  14.173     100.223    180.00   0.94723   0.02 
   2   6   4 o  -2.921      0.336     180.00   0.94566   0.00 
   6   2   4 o  48.051     508.385    180.00   0.94566   0.15 
   5   5   0 o  242.409    1306.873    0.00    0.94354   0.23 
   6   3   3 o  -3.513      0.427      0.00    0.93886   0.00 
   3   6   3 o  74.694     350.089    180.00   0.93886   0.17 
   0   5   6 o  345.495    522.735    180.00   0.93735   0.60 
   6   4   0 o  187.680    289.966    180.00   0.93731   0.16 
   4   6   0 o  40.945     61.553      0.00    0.93731   0.03 
   2   1   7 o  222.008    457.952     0.00    0.93481   0.39 
   1   2   7 o  500.882    1024.338    0.00    0.93481   0.87 
   5   5   1 o  150.767    307.095    180.00   0.93475   0.25 
   0   8   3 o  -3.023     53.640      0.00    0.93273   0.00 
   6   4   1 o  83.319     291.141     0.00    0.92869   0.16 
   4   6   1 o   1.011      3.374      0.00    0.92869   0.00 
   3   3   6 o  257.102    552.035     0.00    0.92526   0.47 
   0   3   7 o  -2.826     56.943     180.00   0.92281   0.00 
   6   1   5 o  -8.304     107.262    180.00   0.92278   0.00 
   1   6   5 o -19.507     185.979    180.00   0.92278   0.00 
   8   1   2 o  267.748    628.194    180.00   0.92129   0.48 
   1   8   2 o   6.772     20.865     180.00   0.92129   0.02 
   2   4   6 o  69.752     99.269     180.00   0.91938   0.11 
   4   2   6 o  137.909    199.559     0.00    0.91938   0.22 
   7   3   0 o  23.598     36.825     180.00   0.91934   0.02 
   3   7   0 o  408.626    617.303    180.00   0.91934   0.34 
   1   7   4 o  65.906     76.648      0.00    0.91550   0.12 
   7   1   4 o  1528.622   1754.387    0.00    0.91550   2.52 
   2   7   3 o  42.178     72.896     180.00   0.91502   0.09 
   7   2   3 o  76.304     118.279    180.00   0.91502   0.12 
   3   7   1 o  177.940    147.783     0.00    0.91121   0.30 
   7   3   1 o  142.719    118.923     0.00    0.91121   0.24 
   5   5   2 o  260.794    595.859     0.00    0.90980   0.48 
   0   9   0 o  140.271    615.841     0.00    0.90792   0.15 
   2   2   7 o   7.714     12.623      0.00    0.90565   0.02 
   6   4   2 o  -1.666     71.819     180.00   0.90421   0.00 
   4   6   2 o  -4.065     16.322     180.00   0.90421   0.00 
   1   5   6 o   5.087      5.510      0.00    0.90240   0.01 
   5   1   6 o  187.729    201.345    180.00   0.90240   0.31 
   3   1   7 o  235.821    137.994    180.00   0.90013   0.39 
   1   3   7 o  19.521     11.196     180.00   0.90013   0.03 
   0   9   1 o  366.249    217.145     0.00    0.90008   0.58 
   4   4   5 o  741.657    631.543    180.00   0.89470   1.20 
   4   5   4 o  14.605     21.506     180.00   0.89335   0.03 
   5   4   4 o  42.226     61.641     180.00   0.89335   0.08 
   8   2   0 o  426.135    283.790     0.00    0.89156   0.34 
   2   8   0 o  838.426    549.457     0.00    0.89156   0.70 
   3   5   5 o  110.149    33.260     180.00   0.88938   0.18 
   5   3   5 o   0.032      0.007      0.00    0.88938   0.00 
   0   7   5 o  153.939    49.542     180.00   0.88938   0.24 
   7   3   2 o  284.422    37.096     180.00   0.88804   0.45 
   3   7   2 o  36.203      5.579     180.00   0.88804   0.06 
   0   4   7 o  33.251      7.548     180.00   0.88418   0.06 
   2   8   1 o  538.332    140.605     0.00    0.88413   0.86 
   8   2   1 o  723.026    187.113     0.00    0.88413   1.16 
   3   6   4 o  18.707      3.016      0.00    0.88286   0.03 
   6   3   4 o  18.295      3.909     180.00   0.88286   0.03 
   8   1   3 o  172.174    35.940     180.00   0.88242   0.28 
   1   8   3 o  249.075    52.707      0.00    0.88242   0.40 
   0   8   4 o  1285.803   469.170     0.00    0.87775   2.18 
   0   9   2 o  769.633    280.869     0.00    0.87774   1.30 
   0   6   6 o  1536.889   497.146     0.00    0.87609   2.68 
   5   5   3 o  829.938    239.036     0.00    0.87231   1.42 
   6   2   5 o  134.368    29.479     180.00   0.87399   0.23 
   2   6   5 o  373.811    83.657      0.00    0.87399   0.63 
   4   3   6 o  1080.756   382.226    180.00   0.87109   1.91 
   3   4   6 o  60.587     18.179     180.00   0.87109   0.12 
   2   3   7 o  1090.479   411.153    180.00   0.86905   1.97 
   3   2   7 o  501.875    184.724    180.00   0.86905   0.92 
_reflns_number_total                   310
_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              0.869
_reflns_d_resolution_low               8.171
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
