data_APS-20_publ

_pd_block_id
  2010-01-22T09:48|APS-20|Matthias_Gottschalk|STOE_Stadi_P

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2010-01-22T09:48
_audit_author_name                     "Matthias Gottschalk"
_audit_update_record
; 2010-01-22T09:48  Initial CIF as created by GSAS2CIF
;

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

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

_publ_contact_letter
; ?
;

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

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

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?

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

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;

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

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

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

# 4. TEXT

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

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

_refine_special_details
; ?
;
_pd_proc_ls_special_details
; ?
;

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

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

_refine_ls_restrained_S_all       ?
_refine_ls_restrained_S_obs       ?

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

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

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

_pd_prep_cool_rate                ?
_pd_prep_pressure                 ?
_pd_prep_temperature              ?

_pd_char_colour                   ?       # use ICDD colour descriptions
_refine_ls_shift/su_max                0.03
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           40
_refine_ls_goodness_of_fit_all         0.99
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

_chemical_name_systematic
; ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and
                                          # natural products
_symmetry_space_group_name_Hall   ?

_exptl_crystal_F_000               ?
_exptl_crystal_density_diffrn      ?
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     ?

_cell_special_details
; ?
;

_geom_special_details             ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution     ?

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

# 8. Phase information from GSAS

_pd_phase_name
    "from /Users/matthias/Samples/Strukturen/cif/Apatit(F,Cl).cif"
_cell_length_a                         9.41871(7)
_cell_length_b                         9.41871
_cell_length_c                         6.87095(6)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           527.874(9)
_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       0.00032(34)  1.0        Uiso   0.0226(6)     4
Ca
Ca2    -0.00623(23)  0.24520(18)  0.25         1.0        Uiso   0.0252(5)     6
P 
P1      0.36868(24)  0.39930(24)  0.25         1.0        Uiso   0.0228(6)     6
O 
O1      0.4837(5)    0.3273(5)    0.25         1.0        Uiso   0.0186(13)    6
O 
O2      0.4661(5)    0.5880(5)    0.25         1.0        Uiso   0.0242(14)    6
O 
O3      0.2571(4)    0.34163(34)  0.0689(4)    1.0        Uiso   0.0181(10)   12
F 
F1      0.0          0.0          0.25         0.829(12)  Uiso   0.0269(25)    2
Cl
Cl1     0.0          0.0          0.3580(33)   0.085(6)   Uiso   0.010(8)      4
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ca5 Cl0.17 F0.83 O12 P3"
_chemical_formula_weight               507.12
_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               3.440(5)  .     -2_664  N
  Ca1       Ca1               3.431(5)  .     -2_665  N
  Ca1       Ca2             3.9595(17)  .      1_655  N
  Ca1       Ca2             4.0306(17)  .      2_654  N
  Ca1       Ca2             3.9604(17)  .      3_665  N
  Ca1       Ca2             4.0311(17)  .      4_664  N
  Ca1       Ca2             3.9601(17)  .      5_555  N
  Ca1       Ca2             4.0314(17)  .      6_554  N
  Ca1       P1              3.5991(20)  .      1_555  N
  Ca1       P1              3.2010(19)  .      2_654  N
  Ca1       P1              3.5983(20)  .      3_655  N
  Ca1       P1              3.2018(19)  .      4_664  N
  Ca1       P1              3.5986(20)  .      5_665  N
  Ca1       P1              3.2013(19)  .      6_554  N
  Ca1       O1              2.4122(32)  .      1_555  N
  Ca1       O1              2.4115(32)  .      3_655  N
  Ca1       O1              2.4119(32)  .      5_665  N
  Ca1       O2              2.4486(33)  .      2_654  N
  Ca1       O2              2.4492(33)  .      4_664  N
  Ca1       O2              2.4485(33)  .      6_554  N
  Ca1       O3              2.8139(28)  .     -1_665  N
  Ca1       O3              2.8136(28)  .     -3_555  N
  Ca1       O3              2.8130(28)  .     -5_655  N
  Ca2       Ca1             3.9595(17)  .      1_455  N
  Ca2       Ca1             4.0314(17)  .      2_555  N
  Ca2       Ca1             4.0311(17)  .     -1_665  N
  Ca2       Ca1             3.9604(17)  .     -2_565  N
  Ca2       Ca2              4.1563(8)  .      2_554  N
  Ca2       Ca2              4.1563(8)  .      2_555  N
  Ca2       Ca2             4.0519(23)  .      3_555  N
  Ca2       Ca2             4.0519(23)  .      5_555  N
  Ca2       Ca2              4.1563(8)  .      6_554  N
  Ca2       Ca2              4.1563(8)  .      6_555  N
  Ca2       P1              3.0742(27)  .      1_555  N
  Ca2       P1              3.2920(27)  .      3_555  N
  Ca2       P1              3.4762(24)  .      5_565  N
  Ca2       O1                2.705(4)  .      3_555  N
  Ca2       O2                2.360(4)  .      5_565  N
  Ca2       O3              2.5045(34)  .      1_555  N
  Ca2       O3              2.3323(27)  .      2_555  N
  Ca2       O3              2.5045(34)  .     -4_555  N
  Ca2       O3              2.3323(27)  .     -5_555  N
  Ca2       F1              2.3393(13)  .      1_555  N
  Ca2       Cl1               2.454(7)  .      1_555  N
  Ca2       Cl1              3.568(17)  .      2_554  N
  Ca2       Cl1              3.568(17)  .     -1_556  N
  Ca2       Cl1               2.454(7)  .     -2_555  N
  P1        Ca1             3.5991(20)  .      1_555  N
  P1        Ca1             3.2013(19)  .      2_555  N
  P1        Ca1             3.2018(19)  .     -1_665  N
  P1        Ca1             3.5983(20)  .     -2_665  N
  P1        Ca2             3.0742(27)  .      1_555  N
  P1        Ca2             3.4762(24)  .      3_665  N
  P1        Ca2             3.2920(27)  .      5_555  N
  P1        O1                1.539(4)  .      1_555  N
  P1        O2                1.539(4)  .      1_555  N
  P1        O3              1.5419(27)  .      1_555  N
  P1        O3              1.5419(27)  .     -4_555  N
  O1        Ca1             2.4122(32)  .      1_555  N
  O1        Ca1             2.4115(32)  .     -2_665  N
  O1        Ca2               2.705(4)  .      5_555  N
  O1        P1                1.539(4)  .      1_555  N
  O2        Ca1             2.4485(33)  .      2_555  N
  O2        Ca1             2.4492(33)  .     -1_665  N
  O2        Ca2               2.360(4)  .      3_665  N
  O2        P1                1.539(4)  .      1_555  N
  O3        Ca1             2.8139(28)  .     -1_665  N
  O3        Ca2             2.5045(34)  .      1_555  N
  O3        Ca2             2.3323(27)  .      6_554  N
  O3        P1              1.5419(27)  .      1_555  N
  F1        Ca2             2.3393(13)  .      1_555  N
  F1        Ca2             2.3393(13)  .      3_555  N
  F1        Ca2             2.3393(13)  .      5_555  N
  F1        Cl1              0.742(22)  .      1_555  N
  F1        Cl1              2.694(22)  .      2_554  N
  F1        Cl1              2.694(22)  .     -1_556  N
  F1        Cl1              0.742(22)  .     -2_555  N
  Cl1       Ca2               2.454(7)  .      1_555  N
  Cl1       Ca2              3.568(17)  .      2_555  N
  Cl1       Ca2               2.454(7)  .      3_555  N
  Cl1       Ca2              3.568(17)  .      4_555  N
  Cl1       Ca2               2.454(7)  .      5_555  N
  Cl1       Ca2              3.568(17)  .      6_555  N
  Cl1       F1               0.742(22)  .      1_555  N
  Cl1       F1               2.694(22)  .      2_555  N
  Cl1       Cl1                1.95(4)  .     -1_556  N
  Cl1       Cl1                1.48(4)  .     -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                57.51(4)     -2_664  .      2_654  N
  Ca1       Ca1       P1                57.50(4)     -2_664  .      4_664  N
  Ca1       Ca1       P1                57.50(4)     -2_664  .      6_554  N
  Ca1       Ca1       O1               135.32(8)     -2_665  .      1_555  N
  Ca1       Ca1       O1               135.36(8)     -2_665  .      3_655  N
  Ca1       Ca1       O1               135.35(8)     -2_665  .      5_665  N
  Ca1       Ca1       O2                45.39(9)     -2_665  .      2_654  N
  Ca1       Ca1       O2                45.38(9)     -2_665  .      4_664  N
  Ca1       Ca1       O2                45.38(9)     -2_665  .      6_554  N
  Ca1       Ca1       O3                80.27(7)     -2_665  .     -1_665  N
  Ca1       Ca1       O3                80.26(7)     -2_665  .     -3_555  N
  Ca1       Ca1       O3                80.29(7)     -2_665  .     -5_655  N
  Ca1       Ca1       P1               122.52(4)     -2_665  .      2_654  N
  Ca1       Ca1       P1               122.48(4)     -2_665  .      4_664  N
  Ca1       Ca1       P1               122.49(4)     -2_665  .      6_554  N
  Ca1       Ca1       O1                44.65(8)     -2_666  .      1_555  N
  Ca1       Ca1       O1                44.66(8)     -2_666  .      3_655  N
  Ca1       Ca1       O1                44.67(8)     -2_666  .      5_665  N
  Ca1       Ca1       O2               134.63(9)     -2_666  .      2_654  N
  Ca1       Ca1       O2               134.59(9)     -2_666  .      4_664  N
  Ca1       Ca1       O2               134.63(9)     -2_666  .      6_554  N
  Ca1       Ca1       O3                99.72(7)     -2_666  .     -1_665  N
  Ca1       Ca1       O3                99.72(7)     -2_666  .     -3_555  N
  Ca1       Ca1       O3                99.75(7)     -2_666  .     -5_655  N
  P1        Ca1       P1                93.84(6)      2_654  .      4_664  N
  P1        Ca1       P1                93.85(6)      2_654  .      6_554  N
  P1        Ca1       O1              166.71(11)      2_654  .      1_555  N
  P1        Ca1       O1                97.29(8)      2_654  .      3_655  N
  P1        Ca1       O1                92.68(8)      2_654  .      5_665  N
  P1        Ca1       O2                27.76(9)      2_654  .      2_654  N
  P1        Ca1       O2               98.86(11)      2_654  .      4_664  N
  P1        Ca1       O2               66.36(11)      2_654  .      6_554  N
  P1        Ca1       O3                93.82(8)      2_654  .     -1_665  N
  P1        Ca1       O3               122.52(9)      2_654  .     -3_555  N
  P1        Ca1       O3                28.80(6)      2_654  .     -5_655  N
  P1        Ca1       P1                93.84(6)      4_664  .      6_554  N
  P1        Ca1       O1                92.65(8)      4_664  .      1_555  N
  P1        Ca1       O1              166.68(11)      4_664  .      3_655  N
  P1        Ca1       O1                97.26(8)      4_664  .      5_665  N
  P1        Ca1       O2               66.35(11)      4_664  .      2_654  N
  P1        Ca1       O2                27.75(9)      4_664  .      4_664  N
  P1        Ca1       O2               98.86(11)      4_664  .      6_554  N
  P1        Ca1       O3                28.79(6)      4_664  .     -1_665  N
  P1        Ca1       O3                93.81(8)      4_664  .     -3_555  N
  P1        Ca1       O3               122.51(9)      4_664  .     -5_655  N
  P1        Ca1       O1                97.27(8)      6_554  .      1_555  N
  P1        Ca1       O1                92.68(8)      6_554  .      3_655  N
  P1        Ca1       O1              166.71(11)      6_554  .      5_665  N
  P1        Ca1       O2               98.87(11)      6_554  .      2_654  N
  P1        Ca1       O2               66.35(11)      6_554  .      4_664  N
  P1        Ca1       O2                27.75(9)      6_554  .      6_554  N
  P1        Ca1       O3               122.50(9)      6_554  .     -1_665  N
  P1        Ca1       O3                28.79(6)      6_554  .     -3_555  N
  P1        Ca1       O3                93.83(8)      6_554  .     -5_655  N
  O1        Ca1       O1               75.00(12)      1_555  .      3_655  N
  O1        Ca1       O1               74.99(12)      1_555  .      5_665  N
  O1        Ca1       O2              154.21(14)      1_555  .      2_654  N
  O1        Ca1       O2               92.27(10)      1_555  .      4_664  N
  O1        Ca1       O2              123.94(12)      1_555  .      6_554  N
  O1        Ca1       O3               86.34(11)      1_555  .     -1_665  N
  O1        Ca1       O3               68.50(10)      1_555  .     -3_555  N
  O1        Ca1       O3              142.25(12)      1_555  .     -5_655  N
  O1        Ca1       O1               75.00(12)      3_655  .      5_665  N
  O1        Ca1       O2              123.96(12)      3_655  .      2_654  N
  O1        Ca1       O2              154.22(14)      3_655  .      4_664  N
  O1        Ca1       O2               92.30(10)      3_655  .      6_554  N
  O1        Ca1       O3              142.23(12)      3_655  .     -1_665  N
  O1        Ca1       O3               86.36(11)      3_655  .     -3_555  N
  O1        Ca1       O3               68.52(10)      3_655  .     -5_655  N
  O1        Ca1       O2               92.29(10)      5_665  .      2_654  N
  O1        Ca1       O2              123.92(12)      5_665  .      4_664  N
  O1        Ca1       O2              154.25(14)      5_665  .      6_554  N
  O1        Ca1       O3               68.50(10)      5_665  .     -1_665  N
  O1        Ca1       O3              142.23(12)      5_665  .     -3_555  N
  O1        Ca1       O3               86.36(11)      5_665  .     -5_655  N
  O2        Ca1       O2               76.11(13)      2_654  .      4_664  N
  O2        Ca1       O2               76.12(13)      2_654  .      6_554  N
  O2        Ca1       O3               68.02(12)      2_654  .     -1_665  N
  O2        Ca1       O3              125.09(12)      2_654  .     -3_555  N
  O2        Ca1       O3               56.17(10)      2_654  .     -5_655  N
  O2        Ca1       O2               76.11(13)      4_664  .      6_554  N
  O2        Ca1       O3               56.16(10)      4_664  .     -1_665  N
  O2        Ca1       O3               68.02(12)      4_664  .     -3_555  N
  O2        Ca1       O3              125.10(12)      4_664  .     -5_655  N
  O2        Ca1       O3              125.09(12)      6_554  .     -1_665  N
  O2        Ca1       O3               56.16(10)      6_554  .     -3_555  N
  O2        Ca1       O3               68.04(12)      6_554  .     -5_655  N
  O3        Ca1       O3               117.19(4)     -1_665  .     -3_555  N
  O3        Ca1       O3               117.21(4)     -1_665  .     -5_655  N
  O3        Ca1       O3               117.22(4)     -3_555  .     -5_655  N
  P1        Ca2       O1              171.39(11)      1_555  .      3_555  N
  P1        Ca2       O2               69.57(12)      1_555  .      5_565  N
  P1        Ca2       O3                29.92(6)      1_555  .      1_555  N
  P1        Ca2       O3               107.07(8)      1_555  .      2_555  N
  P1        Ca2       O3                29.92(6)      1_555  .     -4_556  N
  P1        Ca2       O3               107.07(8)      1_555  .     -5_555  N
  P1        Ca2       F1                82.89(6)      1_555  .      1_555  N
  P1        Ca2       Cl1               83.22(6)      1_555  .      1_555  N
  P1        Ca2       Cl1               83.22(6)      1_555  .     -2_556  N
  O1        Ca2       O2              101.82(15)      3_555  .      5_565  N
  O1        Ca2       O3               149.72(6)      3_555  .      1_555  N
  O1        Ca2       O3                71.54(7)      3_555  .      2_555  N
  O1        Ca2       O3               149.72(6)      3_555  .     -4_556  N
  O1        Ca2       O3                71.54(7)      3_555  .     -5_555  N
  O1        Ca2       F1              105.72(11)      3_555  .      1_555  N
  O1        Ca2       Cl1             104.96(11)      3_555  .      1_555  N
  O1        Ca2       Cl1             104.96(11)      3_555  .     -2_556  N
  O2        Ca2       O3               74.87(11)      5_565  .      1_555  N
  O2        Ca2       O3                86.36(9)      5_565  .      2_555  N
  O2        Ca2       O3               74.87(11)      5_565  .     -4_556  N
  O2        Ca2       O3                86.36(9)      5_565  .     -5_555  N
  O2        Ca2       F1              152.46(13)      5_565  .      1_555  N
  O2        Ca2       Cl1             147.70(27)      5_565  .      1_555  N
  O2        Ca2       Cl1             147.70(27)      5_565  .     -2_556  N
  O3        Ca2       O3              136.80(12)      1_555  .      2_555  N
  O3        Ca2       O3               59.59(13)      1_555  .     -4_556  N
  O3        Ca2       O3                78.19(6)      1_555  .     -5_555  N
  O3        Ca2       F1                81.31(7)      1_555  .      1_555  N
  O3        Ca2       Cl1              90.35(28)      1_555  .      1_555  N
  O3        Ca2       Cl1              72.89(23)      1_555  .     -2_556  N
  O3        Ca2       O3                78.19(6)      2_555  .     -4_556  N
  O3        Ca2       O3              139.91(15)      2_555  .     -5_555  N
  O3        Ca2       F1               102.24(9)      2_555  .      1_555  N
  O3        Ca2       Cl1                85.3(5)      2_555  .      1_555  N
  O3        Ca2       Cl1               119.1(5)      2_555  .     -2_556  N
  O3        Ca2       O3              136.80(12)     -4_556  .     -5_555  N
  O3        Ca2       F1                81.31(7)     -4_556  .      1_555  N
  O3        Ca2       Cl1              72.89(23)     -4_556  .      1_555  N
  O3        Ca2       Cl1              90.35(28)     -4_556  .     -2_556  N
  O3        Ca2       F1               102.24(9)     -5_555  .      1_555  N
  O3        Ca2       Cl1               119.1(5)     -5_555  .      1_555  N
  O3        Ca2       Cl1                85.3(5)     -5_555  .     -2_556  N
  F1        Ca2       Cl1                17.6(5)      1_555  .      1_555  N
  F1        Ca2       Cl1                17.6(5)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1               35.2(10)      1_555  .     -2_556  N
  Ca1       P1        Ca1               64.99(9)      2_555  .     -1_665  N
  Ca1       P1        Ca2               79.91(5)      2_555  .      1_555  N
  Ca1       P1        O1              136.01(12)      2_555  .      1_555  N
  Ca1       P1        O2               47.78(13)      2_555  .      1_555  N
  Ca1       P1        O3              112.97(16)      2_555  .      1_555  N
  Ca1       P1        O3               61.51(12)      2_555  .     -4_556  N
  Ca1       P1        Ca2               79.90(5)     -1_665  .      1_555  N
  Ca1       P1        O1              136.02(12)     -1_665  .      1_555  N
  Ca1       P1        O2               47.79(13)     -1_665  .      1_555  N
  Ca1       P1        O3               61.50(12)     -1_665  .      1_555  N
  Ca1       P1        O3              112.96(16)     -1_665  .     -4_556  N
  Ca2       P1        O1              133.44(18)      1_555  .      1_555  N
  Ca2       P1        O2              115.20(21)      1_555  .      1_555  N
  Ca2       P1        O3               54.13(13)      1_555  .      1_555  N
  Ca2       P1        O3               54.13(13)      1_555  .     -4_556  N
  O1        P1        O2              111.36(27)      1_555  .      1_555  N
  O1        P1        O3              110.54(17)      1_555  .      1_555  N
  O1        P1        O3              110.54(17)      1_555  .     -4_556  N
  O2        P1        O3              108.33(16)      1_555  .      1_555  N
  O2        P1        O3              108.33(16)      1_555  .     -4_556  N
  O3        P1        O3              107.63(26)      1_555  .     -4_556  N
  Ca1       O1        Ca1              90.68(15)      1_555  .     -2_665  N
  Ca1       O1        Ca2             101.26(11)      1_555  .      5_555  N
  Ca1       O1        P1              129.93(11)      1_555  .      1_555  N
  Ca1       O1        Ca2             101.25(11)     -2_665  .      5_555  N
  Ca1       O1        P1              129.92(11)     -2_665  .      1_555  N
  Ca2       O1        P1               97.95(20)      5_555  .      1_555  N
  Ca1       O2        Ca1              89.23(17)      2_555  .     -1_665  N
  Ca1       O2        Ca2             113.89(12)      2_555  .      3_665  N
  Ca1       O2        P1              104.47(17)      2_555  .      1_555  N
  Ca1       O2        Ca2             113.90(12)     -1_665  .      3_665  N
  Ca1       O2        P1              104.46(17)     -1_665  .      1_555  N
  Ca2       O2        P1              124.77(27)      3_665  .      1_555  N
  Ca1       O3        Ca2               98.40(9)     -1_665  .      1_555  N
  Ca1       O3        Ca2             100.21(11)     -1_665  .      6_554  N
  Ca1       O3        P1               89.71(14)     -1_665  .      1_555  N
  Ca2       O3        Ca2             118.44(14)      1_555  .      6_554  N
  Ca2       O3        P1               95.95(15)      1_555  .      1_555  N
  Ca2       O3        P1              141.88(19)      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_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_556  N
  Ca2       F1        Cl1                   90.0      5_555  .      1_555  N
  Ca2       F1        Cl1                   90.0      5_555  .     -2_556  N
  Cl1       F1        Cl1                  180.0      1_555  .     -2_556  N
  Ca2       Cl1       Ca2               111.3(5)      1_555  .      3_555  N
  Ca2       Cl1       Ca2               111.3(5)      1_555  .      5_555  N
  Ca2       Cl1       F1                 72.4(5)      1_555  .      1_555  N
  Ca2       Cl1       Cl1               107.6(5)      1_555  .     -1_556  N
  Ca2       Cl1       Cl1                72.4(5)      1_555  .     -2_556  N
  Ca2       Cl1       Ca2               111.3(5)      3_555  .      5_555  N
  Ca2       Cl1       F1                 72.4(5)      3_555  .      1_555  N
  Ca2       Cl1       Cl1               107.6(5)      3_555  .     -1_556  N
  Ca2       Cl1       Cl1                72.4(5)      3_555  .     -2_556  N
  Ca2       Cl1       F1                 72.4(5)      5_555  .      1_555  N
  Ca2       Cl1       Cl1               107.6(5)      5_555  .     -1_556  N
  Ca2       Cl1       Cl1                72.4(5)      5_555  .     -2_556  N
  F1        Cl1       Cl1                  180.0      1_555  .     -1_556  N
  F1        Cl1       Cl1                    0.0      1_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          1.658    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         0.342    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              0.0603
_pd_proc_ls_prof_wR_factor             0.0821
_pd_proc_ls_prof_wR_expected           0.0829
_refine_ls_R_Fsqd_factor               0.09814

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  4 terms.
 Shifted Chebyshev function of 1st kind
      1:    110.833     2:   -109.165     3:    54.0616     4:   -18.4520    
;

_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)   =   16.796 #2(GV)   =  -22.872 #3(GW)   =   24.772
 #4(LX)   =    1.552 #5(LY)   =    4.562 #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                 2010-01-22T09:48:09
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              3.0
_pd_meas_2theta_range_max              129.99001
_pd_meas_2theta_range_inc              0.01
_pd_proc_2theta_range_min              2.98929
_pd_proc_2theta_range_max              129.97929
_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
  615.0     0.0         357.47330   .
  607.0     0.0         357.37326   .
  611.0     0.0         357.27319   .
  578.0     0.0         357.17325   .
  626.0     0.0         357.07327   .
  650.0     0.0         356.97333   .
  621.0     0.0         356.87341   .
  623.0     0.0         356.77353   .
  633.0     0.0         356.67368   .
  663.0     0.0         356.57376   .
  625.0     0.0         356.47391   .
  640.0     0.0         356.37411   .
  670.0     0.0         356.27432   .
  625.0     0.0         356.17456   .
  648.0     0.0         356.07483   .
  606.0     0.0         355.97510   .
  647.0     0.0         355.87537   .
  624.0     0.0         355.77567   .
  670.0     0.0         355.67603   .
  655.0     0.0         355.57639   .
  644.0     0.0         355.47675   .
  620.0     0.0         355.37717   .
  628.0     0.0         355.27762   .
  633.0     0.0         355.17804   .
  624.0     0.0         355.07849   .
  648.0     0.0         354.97897   .
  625.0     0.0         354.87949   .
  625.0     0.0         354.78000   .
  621.0     0.0         354.68057   .
  638.0     0.0         354.58115   .
  691.0     0.0         354.48172   .
  675.0     0.0         354.38235   .
  641.0     0.0         354.28296   .
  647.0     0.0         354.18362   .
  589.0     0.0         354.08435   .
  651.0     0.0         353.98505   .
  671.0     0.0         353.88577   .
  649.0     0.0         353.78650   .
  609.0     0.0         353.68726   .
  654.0     0.0         353.58804   .
  636.0     0.0         353.48886   .
  631.0     0.0         353.38968   .
  624.0     0.0         353.29056   .
  671.0     0.0         353.19141   .
  634.0     0.0         353.09229   .
  652.0     0.0         352.99323   .
  664.0     0.0         352.89417   .
  668.0     0.0         352.79510   .
  696.0     0.0         352.69611   .
  683.0     0.0         352.59711   .
  625.0     0.0         352.49814   .
  646.0     0.0         352.39917   .
  693.0     0.0         352.30023   .
  623.0     0.0         352.20135   .
  656.0     0.0         352.10245   .
  654.0     0.0         352.00360   .
  636.0     0.0         351.90475   .
  650.0     0.0         351.80591   .
  676.0     0.0         351.70706   .
  700.0     0.0         351.60831   .
  665.0     0.0         351.50955   .
  666.0     0.0         351.41083   .
  645.0     0.0         351.31210   .
  676.0     0.0         351.21341   .
  658.0     0.0         351.11472   .
  645.0     0.0         351.01605   .
  674.0     0.0         350.91742   .
  651.0     0.0         350.81882   .
  692.0     0.0         350.72021   .
  708.0     0.0         350.62167   .
  679.0     0.0         350.52313   .
  662.0     0.0         350.42459   .
  654.0     0.0         350.32605   .
  647.0     0.0         350.22757   .
  672.0     0.0         350.12912   .
  681.0     0.0         350.03070   .
  703.0     0.0         349.93228   .
  670.0     0.0         349.83389   .
  663.0     0.0         349.73550   .
  685.0     0.0         349.63712   .
  729.0     0.0         349.53882   .
  651.0     0.0         349.44049   .
  671.0     0.0         349.34219   .
  694.0     0.0         349.24396   .
  683.0     0.0         349.14569   .
  642.0     0.0         349.04745   .
  708.0     0.0         348.94925   .
  722.0     0.0         348.85107   .
  697.0     0.0         348.75290   .
  730.0     0.0         348.65475   .
  710.0     0.0         348.55664   .
  690.0     0.0         348.45856   .
  651.0     0.0         348.36047   .
  692.0     0.0         348.26242   .
  630.0     0.0         348.16437   .
  706.0     0.0         348.06638   .
  687.0     0.0         347.96838   .
  660.0     0.0         347.87039   .
  697.0     0.0         347.77249   .
  724.0     0.0         347.67453   .
  688.0     0.0         347.57660   .
  692.0     0.0         347.47873   .
  699.0     0.0         347.38086   .
  667.0     0.0         347.28305   .
  697.0     0.0         347.18524   .
  637.0     0.0         347.08746   .
  660.0     0.0         346.98965   .
  641.0     0.0         346.89188   .
  682.0     0.0         346.79413   .
  655.0     0.0         346.69641   .
  680.0     0.0         346.59875   .
  742.0     0.0         346.50110   .
  680.0     0.0         346.40341   .
  709.0     0.0         346.30582   .
  710.0     0.0         346.20816   .
  726.0     0.0         346.11060   .
  669.0     0.0         346.01303   .
  723.0     0.0         345.91550   .
  707.0     0.0         345.81796   .
  715.0     0.0         345.72046   .
  692.0     0.0         345.62299   .
  669.0     0.0         345.52551   .
  697.0     0.0         345.42807   .
  682.0     0.0         345.33069   .
  688.0     0.0         345.23328   .
  659.0     0.0         345.13593   .
  692.0     0.0         345.03857   .
  701.0     0.0         344.94122   .
  698.0     0.0         344.84390   .
  692.0     0.0         344.74661   .
  705.0     0.0         344.64935   .
  682.0     0.0         344.55212   .
  697.0     0.0         344.45493   .
  719.0     0.0         344.35770   .
  686.0     0.0         344.26050   .
  768.0     0.0         344.16333   .
  711.0     0.0         344.06619   .
  687.0     0.0         343.96909   .
  706.0     0.0         343.87201   .
  704.0     0.0         343.77490   .
  747.0     0.0         343.67786   .
  752.0     0.0         343.58084   .
  692.0     0.0         343.48380   .
  705.0     0.0         343.38684   .
  679.0     0.0         343.28983   .
  689.0     0.0         343.19293   .
  699.0     0.0         343.09601   .
  691.0     0.0         342.99908   .
  688.0     0.0         342.90222   .
  709.0     0.0         342.80536   .
  719.0     0.0         342.70847   .
  682.0     0.0         342.61163   .
  716.0     0.0         342.51486   .
  702.0     0.0         342.41809   .
  720.0     0.0         342.32132   .
  734.0     0.0         342.22461   .
  686.0     0.0         342.12790   .
  700.0     0.0         342.03119   .
  743.0     0.0         341.93451   .
  756.0     0.0         341.83786   .
  680.0     0.0         341.74124   .
  693.0     0.0         341.64462   .
  715.0     0.0         341.54803   .
  695.0     0.0         341.45145   .
  737.0     0.0         341.35495   .
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  125.0     0.00800     129.41096   122.81358
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  133.0     0.00752     129.16493   122.49515
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  116.0     0.00862     129.08304   122.39058
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  139.0     0.00719     129.00117   122.28676
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  93.0      0.01075     127.57775   120.47067
  107.0     0.00935     127.53732   120.42457
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  94.0      0.01064     126.89243   119.69528
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  113.0     0.00885     114.64420   115.12015
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  108.0     0.00926     114.50063   114.16091
  123.0     0.00813     114.46476   113.99694
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  100.0     0.01000     114.35725   113.70673
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  105.0     0.00952     114.24986   113.89470
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  122.0     0.00820     114.07114   118.33512
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  145.0     0.00690     113.92839   134.66992
  139.0     0.00719     113.89272   141.87239
  139.0     0.00719     113.85709   150.25642
  158.0     0.00633     113.82147   159.51855
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  192.0     0.00521     113.67907   192.22685
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  183.0     0.00546     113.60795   193.86275
  166.0     0.00602     113.57240   189.42047
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  185.0     0.00541     113.50137   173.28960
  179.0     0.00559     113.46586   163.55103
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  55.0      0.01818     37.48143    55.99753
  53.0      0.01887     37.47131    56.04118
  61.0      0.01639     37.46118    55.85291
  56.0      0.01786     37.45103    55.44310
  52.0      0.01923     37.44088    54.83578
  54.0      0.01852     37.43074    54.06461
  47.0      0.02128     37.42057    53.16774
  46.0      0.02174     37.41040    52.18357
  56.0      0.01786     37.40023    51.14756
  61.0      0.01639     37.39005    50.09042
  45.0      0.02222     37.37986    49.03762
  46.0      0.02174     37.36966    48.00950
  46.0      0.02174     37.35946    47.02178
  48.0      0.02083     37.34925    46.08611
  44.0      0.02273     37.33904    45.21070
  55.0      0.01818     37.32881    44.40082
  54.0      0.01852     37.31858    43.65924
  36.0      0.02778     37.30835    42.98664
  48.0      0.02083     37.29811    42.38190
  29.0      0.03448     37.28785    41.84257
  44.0      0.02273     37.27760    41.36507
  40.0     .            .           .
  32.0     .            .           .
  48.0     .            .           .
  36.0     .            .           .
  37.0     .            .           .
  41.0     .            .           .
  46.0     .            .           .
  38.0     .            .           .
  39.0     .            .           .
  47.0     .            .           .
  42.0     .            .           .
  40.0     .            .           .
  30.0     .            .           .
  34.0     .            .           .
  53.0     .            .           .
  44.0     .            .           .
  36.0     .            .           .
  43.0     .            .           .
  49.0     .            .           .
  47.0     .            .           .
  46.0     .            .           .
  49.0     .            .           .
  50.0     .            .           .
  46.0     .            .           .
  50.0     .            .           .
  44.0     .            .           .
  45.0     .            .           .
  39.0     .            .           .
  53.0     .            .           .
  47.0     .            .           .
  42.0     .            .           .
  47.0     .            .           .
  37.0     .            .           .
  41.0     .            .           .
  39.0     .            .           .
  58.0     .            .           .
  50.0     .            .           .
  51.0     .            .           .
  42.0     .            .           .
  30.0     .            .           .
  54.0     .            .           .
  55.0     .            .           .
  47.0     .            .           .
  48.0     .            .           .
  45.0     .            .           .
  54.0     .            .           .
  46.0     .            .           .
  46.0     .            .           .
  49.0     .            .           .
  54.0     .            .           .
  55.0     .            .           .
  54.0     .            .           .
  39.0     .            .           .
  50.0     .            .           .
  54.0     .            .           .
  49.0     .            .           .
  52.0     .            .           .
  47.0     .            .           .
  54.0     .            .           .
  51.0     .            .           .
  49.0     .            .           .
  44.0     .            .           .
  47.0     .            .           .
  53.0     .            .           .
  48.0     .            .           .
  45.0     .            .           .
  42.0     .            .           .
  41.0     .            .           .
  37.0     .            .           .
  39.0     .            .           .
  43.0     .            .           .
  36.0     .            .           .
  46.0     .            .           .
  28.0     .            .           .
  52.0     .            .           .
  60.0     .            .           .
  55.0     .            .           .
  57.0     .            .           .
  42.0     .            .           .
  32.0     .            .           .
  56.0     .            .           .
  44.0     .            .           .
  37.0     .            .           .
  39.0     .            .           .
  41.0     .            .           .
  41.0     .            .           .
  50.0     .            .           .
  36.0     .            .           .
  47.0     .            .           .
  39.0     .            .           .
  43.0     .            .           .
  52.0     .            .           .
  56.0     .            .           .
  44.0     .            .           .
  48.0     .            .           .
  42.0     .            .           .
  38.0     .            .           .
  39.0     .            .           .
  41.0     .            .           .
  41.0     .            .           .
  47.0     .            .           .
  57.0     .            .           .
  47.0     .            .           .
  41.0     .            .           .
  40.0     .            .           .
  47.0     .            .           .
  50.0     .            .           .
  51.0     .            .           .
  44.0     .            .           .
  47.0     .            .           .
  45.0     .            .           .
  52.0     .            .           .
  45.0     .            .           .
  33.0     .            .           .
  45.0     .            .           .
  52.0     .            .           .
  41.0     .            .           .
  37.0     .            .           .
  41.0     .            .           .
  51.0     .            .           .
  38.0     .            .           .
  44.0     .            .           .
  48.0     .            .           .
  45.0     .            .           .
  35.0     .            .           .
  44.0     .            .           .
  50.0     .            .           .
  42.0     .            .           .
  47.0     .            .           .
  49.0     .            .           .
  44.0     .            .           .
  45.0     .            .           .
  44.0     .            .           .
  52.0     .            .           .
  53.0     .            .           .
  44.0     .            .           .
  39.0     .            .           .
  54.0     .            .           .
  47.0     .            .           .
  53.0     .            .           .
  42.0     .            .           .
  39.0     .            .           .
  47.0     .            .           .
  43.0     .            .           .
  47.0     .            .           .
  40.0     .            .           .
  47.0     .            .           .
  53.0     .            .           .
  47.0     .            .           .
  50.0     .            .           .
  46.0     .            .           .
  59.0     .            .           .
  57.0     .            .           .
  41.0     .            .           .
  54.0     .            .           .
  46.0     .            .           .
  58.0     .            .           .
  59.0     .            .           .
  49.0     .            .           .
  57.0     .            .           .
  72.0     .            .           .
  55.0     .            .           .
  58.0     .            .           .
  54.0     .            .           .
  65.0     .            .           .
  50.0     .            .           .
  69.0     .            .           .
  62.0     .            .           .
  74.0     .            .           .
  58.0     .            .           .
  54.0     .            .           .
  63.0     .            .           .
  73.0     .            .           .
  71.0     .            .           .
  74.0     .            .           .
  64.0     .            .           .
  67.0     .            .           .
  62.0     .            .           .
  65.0     .            .           .
  55.0     .            .           .
  46.0     .            .           .
  63.0     .            .           .
  72.0     .            .           .
  58.0     .            .           .
  66.0     .            .           .
  62.0     .            .           .
  62.0     .            .           .
  59.0     .            .           .
  46.0     .            .           .
  64.0     .            .           .
  66.0     .            .           .
  62.0     .            .           .
  66.0     .            .           .
  69.0     .            .           .
  60.0     .            .           .
  56.0     .            .           .
  55.0     .            .           .
  48.0     .            .           .
  51.0     .            .           .
  52.0     .            .           .
  59.0     .            .           .
  53.0     .            .           .
  46.0     .            .           .
  45.0     .            .           .
  42.0     .            .           .
  64.0     .            .           .
  49.0     .            .           .
  53.0     .            .           .
  54.0     .            .           .
  49.0     .            .           .
  41.0     .            .           .
  39.0     .            .           .
  42.0     .            .           .
  44.0     .            .           .
  48.0     .            .           .
  43.0     .            .           .
  43.0     .            .           .
  43.0     .            .           .
  45.0     .            .           .
  45.0     .            .           .
  48.0     .            .           .
  42.0     .            .           .
  38.0     .            .           .
  59.0     .            .           .
  52.0     .            .           .
  47.0     .            .           .
  34.0     .            .           .
  41.0     .            .           .
  34.0     .            .           .
  38.0     .            .           .
  49.0     .            .           .
  50.0     .            .           .
  44.0     .            .           .
  53.0     .            .           .
  40.0     .            .           .
  39.0     .            .           .
  45.0     .            .           .
  55.0     .            .           .
  55.0     .            .           .
  43.0     .            .           .
  54.0     .            .           .
  50.0     .            .           .
  44.0     .            .           .
  49.0     .            .           .
  47.0     .            .           .
  57.0     .            .           .
  48.0     .            .           .
  62.0     .            .           .
  55.0     .            .           .
  55.0     .            .           .
  64.0     .            .           .
  62.0     .            .           .
  62.0     .            .           .
  50.0     .            .           .
  49.0     .            .           .
  53.0     .            .           .
  55.0     .            .           .
  44.0     .            .           .
  43.0     .            .           .
  57.0     .            .           .
  51.0     .            .           .
  48.0     .            .           .
  48.0     .            .           .
  58.0     .            .           .
  53.0     .            .           .
  39.0     .            .           .
  46.0     .            .           .
  44.0     .            .           .
  41.0     .            .           .
  41.0     .            .           .
  38.0     .            .           .
  46.0     .            .           .
  56.0     .            .           .
  49.0     .            .           .
  41.0     .            .           .
  46.0     .            .           .
  47.0     .            .           .
  52.0     .            .           .
  51.0     .            .           .
  46.0     .            .           .
  34.0     .            .           .
  30.0     .            .           .
  39.0     .            .           .
  41.0     .            .           .
  37.0     .            .           .
  38.0     .            .           .
  44.0     .            .           .
  52.0     .            .           .
  36.0     .            .           .
  44.0     .            .           .
  37.0     .            .           .
  47.0     .            .           .
  46.0     .            .           .
  43.0     .            .           .
  42.0     .            .           .
  35.0     .            .           .
  58.0     .            .           .
  39.0     .            .           .
  42.0     .            .           .
  41.0     .            .           .
  42.0     .            .           .
  47.0     .            .           .
  41.0     .            .           .
  41.0     .            .           .
  43.0     .            .           .
  36.0     .            .           .
  35.0     .            .           .
  50.0     .            .           .
  42.0     .            .           .
  39.0     .            .           .
  36.0     .            .           .
  37.0     .            .           .
  43.0     .            .           .
  40.0     .            .           .
  45.0     .            .           .
  37.0     .            .           .
  45.0     .            .           .
  45.0     .            .           .
  42.0     .            .           .
  43.0     .            .           .
  51.0     .            .           .
  49.0     .            .           .
  58.0     .            .           .
  55.0     .            .           .
  41.0     .            .           .
  41.0     .            .           .
  52.0     .            .           .
  37.0     .            .           .
  42.0     .            .           .
  45.0     .            .           .
  48.0     .            .           .
  47.0     .            .           .
  50.0     .            .           .
  48.0     .            .           .
  50.0     .            .           .
  55.0     .            .           .
  44.0     .            .           .
  56.0     .            .           .
  51.0     .            .           .
  39.0     .            .           .
  56.0     .            .           .
  48.0     .            .           .
  43.0     .            .           .
  50.0     .            .           .
  55.0     .            .           .
  48.0     .            .           .
  44.0     .            .           .
  44.0     .            .           .
  46.0     .            .           .
  57.0     .            .           .
  60.0     .            .           .
  42.0     .            .           .
  42.0     .            .           .
  51.0     .            .           .
  52.0     .            .           .
  42.0     .            .           .
  50.0     .            .           .
  47.0     .            .           .
  48.0     .            .           .
  48.0     .            .           .
  49.0     .            .           .
  47.0     .            .           .
  52.0     .            .           .
  59.0     .            .           .
  44.0     .            .           .
  45.0     .            .           .
  41.0     .            .           .
  58.0     .            .           .
  49.0     .            .           .
  41.0     .            .           .
  45.0     .            .           .
  42.0     .            .           .
  44.0     .            .           .
  44.0     .            .           .
  47.0     .            .           .
  37.0     .            .           .
  47.0     .            .           .
  45.0     .            .           .
  42.0     .            .           .
  54.0     .            .           .
  52.0     .            .           .
  43.0     .            .           .
  41.0     .            .           .
  40.0     .            .           .
  52.0     .            .           .
  45.0     .            .           .
  41.0     .            .           .
  41.0     .            .           .
  43.0     .            .           .
  48.0     .            .           .
  44.0     .            .           .
  35.0     .            .           .
  38.0     .            .           .
  38.0     .            .           .
  51.0     .            .           .
  51.0     .            .           .
  46.0     .            .           .
  43.0     .            .           .
  41.0     .            .           .
  38.0     .            .           .
  47.0     .            .           .
  48.0     .            .           .
  37.0     .            .           .
  43.0     .            .           .
  37.0     .            .           .
  39.0     .            .           .
  40.0     .            .           .
  43.0     .            .           .
  46.0     .            .           .
  44.0     .            .           .
  47.0     .            .           .
  42.0     .            .           .
  52.0     .            .           .
  33.0     .            .           .
  54.0     .            .           .
  34.0     .            .           .
  33.0     .            .           .
  48.0     .            .           .
  41.0     .            .           .
  36.0     .            .           .
  51.0     .            .           .
  49.0     .            .           .
  40.0     .            .           .
  49.0     .            .           .
  52.0     .            .           .
  40.0     .            .           .
  54.0     .            .           .
  39.0     .            .           .
  49.0     .            .           .
  49.0     .            .           .
  37.0     .            .           .
  36.0     .            .           .
  51.0     .            .           .
  53.0     .            .           .
  42.0     .            .           .
  45.0     .            .           .
  61.0     .            .           .
  54.0     .            .           .
  60.0     .            .           .
  45.0     .            .           .
  55.0     .            .           .
  54.0     .            .           .
  58.0     .            .           .
  55.0     .            .           .
  49.0     .            .           .
  49.0     .            .           .
  61.0     .            .           .
  46.0     .            .           .
  52.0     .            .           .
  48.0     .            .           .
  45.0     .            .           .
  38.0     .            .           .
  53.0     .            .           .
  47.0     .            .           .
  55.0     .            .           .
  52.0     .            .           .
  43.0     .            .           .
  41.0     .            .           .
  47.0     .            .           .
  56.0     .            .           .
  47.0     .            .           .
  49.0     .            .           .
  49.0     .            .           .
  49.0     .            .           .
  35.0     .            .           .
  41.0     .            .           .
  27.0     .            .           .
  47.0     .            .           .
  42.0     .            .           .
  58.0     .            .           .
  44.0     .            .           .
  42.0     .            .           .
  44.0     .            .           .
  49.0     .            .           .
  48.0     .            .           .
  39.0     .            .           .
  43.0     .            .           .
  47.0     .            .           .
  49.0     .            .           .
  37.0     .            .           .
  49.0     .            .           .
  44.0     .            .           .
  49.0     .            .           .
  36.0     .            .           .
  33.0     .            .           .
  42.0     .            .           .
  48.0     .            .           .
  49.0     .            .           .
  54.0     .            .           .
  55.0     .            .           .
  50.0     .            .           .
  42.0     .            .           .
  44.0     .            .           .
  49.0     .            .           .
  49.0     .            .           .
  38.0     .            .           .
  50.0     .            .           .
  47.0     .            .           .
  43.0     .            .           .
  37.0     .            .           .
_pd_meas_number_of_points              12700
_pd_proc_number_of_points              12700

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  273.085    257.216    180.00   8.15684  13.37 
   0   1   1 o  185.455    159.294     0.00    5.25502   7.50 
   1   1   0 o  107.772    114.664    180.00   4.70935   1.73 
   0   2   0 o  777.101    601.381    180.00   4.07842   9.49 
   1   1   1 o  447.842    414.737     0.00    3.88451   9.67 
   0   2   1 o  176.562    179.463     0.00    3.50712   3.06 
   0   0   2 o  17728.117  18908.928  180.00   3.43547  50.21 
   0   1   2 o  1064.026   1060.170   180.00   3.16611  15.75 
   2   1   0 o  122.617    124.868    180.00   3.08300   0.96 
   1   2   0 o  2819.384   2864.835   180.00   3.08300  19.36 
   2   1   1 o  4027.824   4091.237   180.00   2.81282  44.99 
   1   2   1 o  8998.014   9138.945   180.00   2.81282  100.00
   1   1   2 o  5811.993   5793.350    0.00    2.77545  64.21 
   0   3   0 o  17876.258  18016.492   0.00    2.71895  92.11 
   0   2   2 o  4102.304   3943.522   180.00   2.62751  38.52 
   0   3   1 o  890.002    708.892     0.00    2.52820   7.53 
   2   2   0 o  370.011    175.838     0.00    2.35468   1.37 
   2   1   2 o  234.348    216.600     0.00    2.29454   1.54 
   1   2   2 o  1173.836   1082.391   180.00   2.29454   7.91 
   1   3   0 o  1837.853   1756.646   180.00   2.26230   6.19 
   3   1   0 o  8366.248   8004.824    0.00    2.26230  27.55 
   2   2   1 o  489.057    448.505    180.00   2.22750   3.29 
   0   1   3 o  133.676    84.043      0.00    2.20504   0.82 
   3   1   1 o  1108.836   1005.658    0.00    2.14882   6.81 
   1   3   1 o  494.072    451.202    180.00   2.14882   2.83 
   0   3   2 o  328.946    294.860     0.00    2.13202   1.86 
   1   1   3 o  1483.716   1274.114    0.00    2.05966   8.01 
   0   4   0 o  890.245    685.307     0.00    2.03921   2.43 
   0   2   3 o  1344.627   1039.662    0.00    1.99698   6.70 
   0   4   1 o  73.391     61.046      0.00    1.95493   0.39 
   2   2   2 o  8987.657   8402.072    0.00    1.94225  43.63 
   3   1   2 o  2371.095   2239.636   180.00   1.88943  10.75 
   1   3   2 o  2055.204   1942.205   180.00   1.88943   9.24 
   3   2   0 o  2352.707   2353.992   180.00   1.87131   5.21 
   2   3   0 o   1.036      1.039     180.00   1.87131   0.01 
   1   2   3 o  8055.107   7838.898    0.00    1.83851  34.52 
   2   1   3 o  3323.509   3233.685    0.00    1.83851  14.34 
   3   2   1 o  2841.950   2836.334    0.00    1.80554  11.75 
   2   3   1 o  2878.574   2872.915    0.00    1.80554  11.84 
   4   1   0 o  5266.638   5076.031    0.00    1.77997  10.57 
   1   4   0 o  4775.770   4605.625    0.00    1.77997   9.43 
   0   4   2 o  4403.786   4570.022   180.00   1.75356  17.17 
   0   3   3 o  464.705    476.837    180.00   1.75167   1.73 
   1   4   1 o  149.948    172.283     0.00    1.72309   0.56 
   4   1   1 o  75.461     87.147      0.00    1.72309   0.29 
   0   0   4 o  32674.678  35086.28    0.00    1.71774  20.11 
   0   1   4 o  317.424    326.889    180.00   1.68087   1.10 
   3   2   2 o  95.121     104.534    180.00   1.64333   0.32 
   2   3   2 o  2922.522   3210.262   180.00   1.64333   9.66 
   2   2   3 o   0.145      0.245     180.00   1.64178   0.00 
   0   5   0 o  71.500     121.546     0.00    1.63137   0.15 
   1   1   4 o  109.980    107.668     0.00    1.61374   0.34 
   3   1   3 o  653.984    683.481    180.00   1.60950   2.10 
   1   3   3 o  1009.555   1053.649   180.00   1.60950   3.13 
   0   5   1 o  738.004    860.435     0.00    1.58724   2.17 
   0   2   4 o  17.228     42.399     180.00   1.58306   0.10 
   1   4   2 o  205.211    190.656     0.00    1.58044   0.68 
   4   1   2 o   7.893      7.363     180.00   1.58044   0.02 
   3   3   0 o  765.027    809.557     0.00    1.56978   1.15 
   4   2   0 o  3623.389   4372.063   180.00   1.54150   5.23 
   2   4   0 o  37.568     50.431     180.00   1.54150   0.09 
   3   3   1 o  1746.566   1778.279    0.00    1.53035   4.94 
   0   4   3 o   2.305     10.154     180.00   1.52301   0.02 
   2   4   1 o  306.107    310.644    180.00   1.50411   0.81 
   4   2   1 o  1006.931   1022.527   180.00   1.50411   2.77 
   2   1   4 o  1357.634   1337.747   180.00   1.50055   3.65 
   1   2   4 o  669.232    658.710    180.00   1.50055   1.93 
   0   5   2 o  5454.844   5143.193   180.00   1.47366  14.09 
   1   5   0 o  1165.792   1155.617   180.00   1.46501   1.53 
   5   1   0 o   0.962      0.904      0.00    1.46501   0.01 
   0   3   4 o  4367.943   4030.190    0.00    1.45221  11.09 
   3   2   3 o  238.555    237.068    180.00   1.44911   0.67 
   2   3   3 o  3031.226   3014.600   180.00   1.44911   7.49 
   1   5   1 o  3616.698   3442.296   180.00   1.43280   8.81 
   5   1   1 o  468.375    445.167    180.00   1.43280   1.17 
   3   3   2 o  665.249    747.159     0.00    1.42779   1.73 
   2   4   2 o  293.655    415.372     0.00    1.40641   0.67 
   4   2   2 o  135.379    195.183     0.00    1.40641   0.33 
   4   1   3 o  351.737    518.240    180.00   1.40543   0.82 
   1   4   3 o  253.762    373.163    180.00   1.40543   0.59 
   2   2   4 o  -1.680      1.267     180.00   1.38772   0.00 
   3   1   4 o  75.519     106.548     0.00    1.36807   0.15 
   1   3   4 o  118.206    176.627    180.00   1.36807   0.28 
   0   6   0 o  452.104    476.026     0.00    1.35947   0.49 
   0   1   5 o  36.902     60.343      0.00    1.35509   0.08 
   5   1   2 o  709.953    856.329    180.00   1.34760   1.51 
   1   5   2 o  556.465    670.247     0.00    1.34760   1.17 
   3   4   0 o  466.092    390.247    180.00   1.34098   0.48 
   4   3   0 o  78.472     65.989      0.00    1.34098   0.08 
   0   6   1 o  14.754      9.389     180.00   1.33362   0.03 
   0   5   3 o  140.635    159.074     0.00    1.32875   0.28 
   1   1   5 o  260.222    288.656     0.00    1.31917   0.52 
   3   4   1 o  2640.637   2599.091    0.00    1.31614   5.26 
   4   3   1 o  106.217    104.563    180.00   1.31614   0.21 
   0   4   4 o  206.656    190.352     0.00    1.31376   0.43 
   2   5   0 o  3441.871   4085.491    0.00    1.30614   3.40 
   5   2   0 o  1129.025   1336.630    0.00    1.30614   1.10 
   0   2   5 o  173.241    175.486     0.00    1.30225   0.33 
   3   3   3 o  202.854    78.925     180.00   1.29484   0.42 
   2   5   1 o  1023.114   1016.079   180.00   1.28316   1.97 
   5   2   1 o  368.966    366.329    180.00   1.28316   0.74 
   4   2   3 o  2638.754   2504.569    0.00    1.27882   4.96 
   2   4   3 o  236.761    224.916     0.00    1.27882   0.44 
   3   2   4 o  884.306    770.550    180.00   1.26544   1.66 
   2   3   4 o  54.260     46.936      0.00    1.26544   0.11 
   0   6   2 o  726.210    605.935     0.00    1.26410   1.43 
   2   1   5 o  1325.751   1047.555   180.00   1.25515   2.44 
   1   2   5 o  2726.979   2157.144   180.00   1.25515   5.00 
   4   3   2 o  2300.991   2049.167   180.00   1.24919   4.11 
   3   4   2 o  47.500     41.100     180.00   1.24919   0.10 
   6   1   0 o  1023.974   851.693    180.00   1.24391   0.94 
   1   6   0 o  1759.889   1470.395   180.00   1.24391   1.57 
   4   1   4 o  2963.463   2692.173    0.00    1.23604   5.30 
   1   4   4 o  1836.636   1669.973    0.00    1.23604   3.25 
   1   5   3 o  2921.802   2670.705    0.00    1.23413   5.20 
   5   1   3 o  14.314     12.069      0.00    1.23413   0.05 
   0   3   5 o  135.865    113.789     0.00    1.22645   0.23 
   1   6   1 o  268.646    276.704    180.00   1.22401   0.48 
   6   1   1 o  343.070    352.864    180.00   1.22401   0.59 
   2   5   2 o  767.637    663.634     0.00    1.22088   1.36 
   5   2   2 o  4664.103   4046.030    0.00    1.22088   8.06 
   2   2   5 o  705.184    274.236    180.00   1.18686   1.13 
   0   5   4 o  983.497    398.005     0.00    1.18291   1.56 
   4   4   0 o  3756.774   2949.973    0.00    1.17734   3.12 
   3   1   5 o  470.580    373.587     0.00    1.17449   0.76 
   1   3   5 o  312.683    252.095    180.00   1.17449   0.48 
   1   6   2 o   0.082      0.013      0.00    1.16960   0.00 
   6   1   2 o  690.098    499.286     0.00    1.16960   1.08 
   0   6   3 o  44.729     32.397     180.00   1.16904   0.07 
   5   3   0 o  1245.866   966.642     0.00    1.16526   0.98 
   0   7   0 o  71.822     55.938     180.00   1.16526   0.06 
   3   5   0 o  222.631    172.500     0.00    1.16526   0.18 
   4   4   1 o  1036.276   858.977    180.00   1.16043   1.60 
   3   3   4 o  744.800    587.017     0.00    1.15879   1.17 
   3   4   3 o  3548.886   3004.063   180.00   1.15722   5.52 
   4   3   3 o   2.860      2.367      0.00    1.15722   0.01 
   5   3   1 o   0.189      0.112     180.00   1.14886   0.00 
   3   5   1 o  123.085    89.546     180.00   1.14886   0.19 
   0   7   1 o   3.065      2.437     180.00   1.14886   0.00 
   4   2   4 o  2081.271   1851.835   180.00   1.14727   3.29 
   2   4   4 o  1295.189   1152.206   180.00   1.14727   2.05 
   0   0   6 o  9983.646   7995.685   180.00   1.14516   2.55 
   0   4   5 o  121.336    67.298      0.00    1.13959   0.19 
   5   2   3 o  423.611    278.236     0.00    1.13460   0.66 
   2   5   3 o  1374.521   917.040     0.00    1.13460   2.09 
   0   1   6 o  421.025    273.943    180.00   1.13404   0.66 
   6   2   0 o  574.358    202.971    180.00   1.13115   0.44 
   2   6   0 o  95.882     35.405     180.00   1.13115   0.07 
   2   6   1 o  25.734     14.192      0.00    1.11613   0.04 
   6   2   1 o  133.344    72.242     180.00   1.11613   0.19 
   1   5   4 o  2236.763   1779.212   180.00   1.11467   3.37 
   5   1   4 o  27.548     20.395     180.00   1.11467   0.05 
   4   4   2 o  358.117    312.189    180.00   1.11375   0.54 
   1   1   6 o  3542.931   2949.497    0.00    1.11273   5.38 
   2   3   5 o  843.052    709.543     0.00    1.10762   1.28 
   3   2   5 o  1536.857   1296.120    0.00    1.10762   2.30 
   5   3   2 o  2873.367   2643.522   180.00   1.10351   4.31 
   0   7   2 o  1147.539   1056.808   180.00   1.10351   1.70 
   3   5   2 o  2411.036   2219.531   180.00   1.10351   3.59 
   0   2   6 o  206.777    163.933    180.00   1.10252   0.31 
   1   6   3 o   5.290      3.531     180.00   1.09309   0.02 
   6   1   3 o  430.523    363.950     0.00    1.09309   0.62 
   1   4   5 o  112.314    34.960      0.00    1.08774   0.16 
   4   1   5 o  49.428     14.772      0.00    1.08774   0.07 
   1   7   0 o  354.115    308.281     0.00    1.08040   0.27 
   7   1   0 o  3552.326   3104.262    0.00    1.08040   2.63 
   2   6   2 o  1185.929   1025.005   180.00   1.07441   1.71 
   6   2   2 o  76.168     65.813      0.00    1.07441   0.11 
   1   2   6 o   6.819      5.216      0.00    1.07349   0.01 
   2   1   6 o  216.875    172.602    180.00   1.07349   0.31 
   1   7   1 o  99.515     45.639     180.00   1.06729   0.14 
   7   1   1 o  13.303      6.561      0.00    1.06729   0.02 
   0   6   4 o  777.024    411.359     0.00    1.06601   1.08 
   3   4   4 o  647.880    402.278    180.00   1.05702   0.91 
   4   3   4 o  79.300     50.339      0.00    1.05702   0.11 
   0   3   6 o  19.211     35.458     180.00   1.05537   0.03 
   0   5   5 o  581.664    500.404     0.00    1.05100   0.80 
   4   4   3 o   0.589      0.025      0.00    1.04709   0.00 
   5   4   0 o  52.571     53.736     180.00   1.04438   0.04 
   4   5   0 o  68.314     69.747      0.00    1.04438   0.05 
   5   2   4 o   1.088      0.935      0.00    1.03971   0.00 
   2   5   4 o  840.981    773.948     0.00    1.03971   1.20 
   0   7   3 o  371.982    396.148    180.00   1.03857   0.53 
   3   5   3 o  139.496    148.625     0.00    1.03857   0.20 
   5   3   3 o  10.122     10.749     180.00   1.03857   0.01 
   3   3   5 o  880.647    902.769     0.00    1.03398   1.27 
   5   4   1 o  527.930    542.050     0.00    1.03252   0.75 
   4   5   1 o  418.522    429.952    180.00   1.03252   0.61 
   1   7   2 o  1065.698   947.961     0.00    1.03064   1.52 
   7   1   2 o  281.691    251.015    180.00   1.03064   0.40 
   6   3   0 o  74.382     63.984     180.00   1.02767   0.05 
   3   6   0 o   1.259      0.567      0.00    1.02767   0.00 
   2   2   6 o  1934.736   1774.332    0.00    1.02983   2.80 
   4   2   5 o  480.686    283.608    180.00   1.02577   0.68 
   2   4   5 o  155.946    94.272     180.00   1.02577   0.21 
   3   1   6 o  1797.507   1932.207   180.00   1.02172   2.53 
   1   3   6 o   4.074      4.749     180.00   1.02172   0.01 
   0   8   0 o  1546.347   1608.861    0.00    1.01961   1.11 
   6   3   1 o  434.755    458.324     0.00    1.01636   0.62 
   3   6   1 o  1388.831   1463.863    0.00    1.01636   1.99 
   2   6   3 o  236.896    239.450     0.00    1.01420   0.32 
   6   2   3 o  59.883     60.549      0.00    1.01420   0.08 
   0   8   1 o  24.301     23.674     180.00   1.00856   0.03 
   6   1   4 o  1422.269   1358.224   180.00   1.00748   2.04 
   1   6   4 o  731.097    697.670    180.00   1.00748   1.06 
   1   5   5 o  1319.509   1361.593   180.00   1.00227   1.92 
   5   1   5 o  245.641    253.615    180.00   1.00227   0.36 
   5   4   2 o  277.486    291.561    180.00   0.99923   0.41 
   4   5   2 o  219.499    230.886    180.00   0.99923   0.33 
   0   4   6 o  815.569    807.439    180.00   0.99849   1.22 
   2   7   0 o  478.429    493.924    180.00   0.99652   0.36 
   7   2   0 o  409.521    422.586    180.00   0.99652   0.30 
   2   7   1 o  277.246    336.142     0.00    0.98620   0.43 
   7   2   1 o   4.994      6.495      0.00    0.98620   0.01 
   3   6   2 o  1006.331   1144.962    0.00    0.98456   1.49 
   6   3   2 o  1159.834   1320.469    0.00    0.98456   1.73 
   0   8   2 o  2333.629   2732.123   180.00   0.97746   3.47 
   7   1   3 o  190.523    224.858    180.00   0.97714   0.26 
   1   7   3 o   1.061      1.517      0.00    0.97714   0.00 
   3   2   6 o   6.069      7.040      0.00    0.97678   0.01 
   2   3   6 o  353.918    416.400    180.00   0.97678   0.52 
   0   1   7 o   0.257      1.185     180.00   0.97453   0.00 
   4   4   4 o  1811.795   2267.381    0.00    0.97113   2.76 
   0   6   5 o   0.360      3.980     180.00   0.96645   0.00 
   0   7   4 o   0.050      0.133     180.00   0.96432   0.00 
   5   3   4 o  330.880    380.925     0.00    0.96432   0.49 
   3   5   4 o  138.954    159.484     0.00    0.96432   0.20 
   4   1   6 o  65.876     77.909      0.00    0.96306   0.10 
   1   4   6 o  159.222    189.461     0.00    0.96306   0.25 
   1   1   7 o   0.094      0.011     180.00   0.96091   0.00 
   3   4   5 o  818.974    869.593     0.00    0.95974   1.20 
   4   3   5 o  52.613     55.801     180.00   0.95974   0.08 
   2   7   2 o   2.011      6.906      0.00    0.95707   0.01 
   7   2   2 o  36.678     86.276     180.00   0.95707   0.05 
   1   8   0 o  175.524    309.114     0.00    0.95469   0.12 
   8   1   0 o   0.196      0.775     180.00   0.95469   0.00 
   0   2   7 o   3.478      3.676      0.00    0.95431   0.00 
   4   5   3 o  286.930    243.444     0.00    0.95025   0.43 
   5   4   3 o  300.520    255.773    180.00   0.95025   0.44 
   1   8   1 o  61.286     76.462     180.00   0.94560   0.09 
   8   1   1 o  55.989     68.929     180.00   0.94560   0.08 
   2   5   5 o  322.603    377.640    180.00   0.94672   0.50 
   5   2   5 o  126.550    149.348    180.00   0.94672   0.21 
   6   2   4 o  699.155    596.911    180.00   0.94471   1.05 
   2   6   4 o   1.598      0.929      0.00    0.94471   0.01 
   5   5   0 o  970.032    1383.358    0.00    0.94187   0.74 
   3   6   3 o  408.800    395.777    180.00   0.93761   0.64 
   6   3   3 o   0.242      0.072      0.00    0.93761   0.01 
   0   5   6 o  668.077    647.475    180.00   0.93729   1.05 
   4   6   0 o  34.411     46.117      0.00    0.93565   0.03 
   6   4   0 o  283.637    384.070    180.00   0.93565   0.23 
   2   1   7 o  444.814    547.434     0.00    0.93530   0.70 
   1   2   7 o  920.450    1130.708    0.00    0.93530   1.44 
   5   5   1 o  240.528    284.445    180.00   0.93314   0.37 
   0   8   3 o  103.331    62.768      0.00    0.93147   0.15 
   4   6   1 o   4.624      4.453      0.00    0.92710   0.01 
   6   4   1 o  408.275    392.514     0.00    0.92710   0.63 
   3   3   6 o  564.096    652.166     0.00    0.92515   0.91 
   0   3   7 o  39.442     49.148     180.00   0.92324   0.06 
   6   1   5 o  78.673     93.371     180.00   0.92220   0.12 
   1   6   5 o  152.080    181.226    180.00   0.92220   0.24 
   1   8   2 o  33.032     34.818     180.00   0.91983   0.06 
   8   1   2 o  744.804    780.353    180.00   0.91983   1.18 
   2   4   6 o  56.895     66.575     180.00   0.91926   0.08 
   4   2   6 o  222.929    263.438     0.00    0.91926   0.35 
   7   3   0 o  43.990     44.181     180.00   0.91772   0.04 
   3   7   0 o  715.770    718.690    180.00   0.91772   0.56 
   7   1   4 o  1793.302   2016.142    0.00    0.91454   2.91 
   1   7   4 o  78.593     89.259      0.00    0.91454   0.14 
   2   7   3 o  82.629     94.973     180.00   0.91377   0.15 
   7   2   3 o  80.500     90.750     180.00   0.91377   0.13 
   3   7   1 o  300.808    281.674     0.00    0.90964   0.50 
   7   3   1 o  157.296    147.244     0.00    0.90964   0.26 
   5   5   2 o  421.091    570.707     0.00    0.90835   0.71 
   0   9   0 o  723.602    647.005     0.00    0.90632   0.58 
   2   2   7 o  51.038     39.444      0.00    0.90600   0.08 
   6   4   2 o  73.985     37.900     180.00   0.90277   0.11 
   4   6   2 o  80.658     38.029     180.00   0.90277   0.13 
   1   5   6 o  33.285     20.139      0.00    0.90223   0.05 
   5   1   6 o  351.680    218.924    180.00   0.90223   0.55 
   1   3   7 o  10.211      7.776     180.00   0.90046   0.02 
   3   1   7 o  233.641    180.684    180.00   0.90046   0.38 
   0   9   1 o  265.564    269.282     0.00    0.89853   0.44 
   4   4   5 o  680.885    574.880    180.00   0.89408   1.09 
   5   4   4 o  83.107     44.070     180.00   0.89238   0.14 
   4   5   4 o  38.052     20.020     180.00   0.89238   0.06 
   8   2   0 o  353.775    276.631     0.00    0.88998   0.29 
   2   8   0 o  918.811    711.771     0.00    0.88998   0.77 
   0   7   5 o  32.771     25.581     180.00   0.88875   0.05 
   5   3   5 o   1.575      1.179     180.00   0.88875   0.00 
   3   5   5 o  37.298     28.260     180.00   0.88875   0.06 
   3   7   2 o   3.045      0.982     180.00   0.88663   0.00 
   7   3   2 o  209.569    54.973     180.00   0.88663   0.34 
   0   4   7 o  134.774    24.784     180.00   0.88444   0.22 
   8   2   1 o  462.434    255.691     0.00    0.88261   0.77 
   2   8   1 o  270.733    150.403     0.00    0.88261   0.45 
   3   6   4 o  12.664      5.482      0.00    0.88189   0.02 
   6   3   4 o   2.904      1.249     180.00   0.88189   0.01 
   8   1   3 o  127.639    48.492     180.00   0.88120   0.21 
   1   8   3 o  145.432    55.804      0.00    0.88120   0.24 
   0   8   4 o  874.644    619.611     0.00    0.87678   1.52 
   0   9   2 o  341.240    267.895     0.00    0.87633   0.60 
   0   6   6 o  852.546    599.974     0.00    0.87584   1.52 
   2   6   5 o  125.905    44.525      0.00    0.87334   0.21 
   6   2   5 o  84.326     29.054     180.00   0.87334   0.14 
   5   5   3 o  347.684    220.665     0.00    0.87109   0.61 
   4   3   6 o  491.180    328.084    180.00   0.87083   0.87 
   3   4   6 o  18.606     11.039     180.00   0.87083   0.04 
   2   3   7 o  521.441    455.692    180.00   0.86924   0.96 
   3   2   7 o  282.313    245.813    180.00   0.86924   0.53 
_reflns_number_total                   310
_reflns_limit_h_min                    0
_reflns_limit_h_max                    8
_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               8.157
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
