data_APS-5_publ

_pd_block_id
  2010-01-22T09:04|APS-5|Matthias_Gottschalk|STOE_Stadi_P

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2010-01-22T09:04
_audit_author_name                     "Matthias Gottschalk"
_audit_update_record
; 2010-01-22T09:04  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                0.04
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           39
_refine_ls_goodness_of_fit_all         1.00
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

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

_exptl_crystal_F_000               ?
_exptl_crystal_density_diffrn      ?
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     ?

_cell_special_details
; ?
;

_geom_special_details             ?

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

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

# 8. Phase information from GSAS

_pd_phase_name
    "from /Users/matthias/Samples/Strukturen/cif/Apatit(F,Cl).cif"
_cell_length_a                         9.36989(7)
_cell_length_b                         9.36989
_cell_length_c                         6.88494(6)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           523.479(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       0.0005(4)    1.0        Uiso   0.0235(6)     4
Ca
Ca2    -0.00736(24)  0.24198(19)  0.25         1.0        Uiso   0.0209(5)     6
P 
P1      0.36864(26)  0.39827(25)  0.25         1.0        Uiso   0.0220(6)     6
O 
O1      0.4836(5)    0.3252(5)    0.25         1.0        Uiso   0.0154(14)    6
O 
O2      0.4660(6)    0.5877(5)    0.25         1.0        Uiso   0.0184(15)    6
O 
O3      0.2552(4)    0.3398(4)    0.0700(4)    1.0        Uiso   0.0180(11)   12
F 
F1      0.0          0.0          0.25         0.963(12)  Uiso   0.032(4)      2
Cl
Cl1     0.0          0.0          0.308(27)    0.019(6)   Uiso   0.025         4
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ca5 Cl0.04 F0.96 O12 P3"
_chemical_formula_weight               504.92
_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               3.450(5)  .     -2_664  N
  Ca1       Ca1               3.435(5)  .     -2_665  N
  Ca1       Ca2             3.9525(18)  .      1_655  N
  Ca1       Ca2             4.0366(19)  .      2_654  N
  Ca1       Ca2             3.9533(18)  .      3_665  N
  Ca1       Ca2             4.0372(19)  .      4_664  N
  Ca1       Ca2             3.9530(18)  .      5_555  N
  Ca1       Ca2             4.0375(19)  .      6_554  N
  Ca1       P1              3.5805(22)  .      1_555  N
  Ca1       P1              3.1999(21)  .      2_654  N
  Ca1       P1              3.5797(22)  .      3_655  N
  Ca1       P1              3.2006(21)  .      4_664  N
  Ca1       P1              3.5800(22)  .      5_665  N
  Ca1       P1              3.2002(21)  .      6_554  N
  Ca1       O1              2.4018(34)  .      1_555  N
  Ca1       O1              2.4012(34)  .      3_655  N
  Ca1       O1              2.4015(34)  .      5_665  N
  Ca1       O2                2.447(4)  .      2_654  N
  Ca1       O2                2.448(4)  .      4_664  N
  Ca1       O2                2.447(4)  .      6_554  N
  Ca1       O3              2.8133(29)  .     -1_665  N
  Ca1       O3              2.8131(29)  .     -3_555  N
  Ca1       O3              2.8124(29)  .     -5_655  N
  Ca2       Ca1             3.9525(18)  .      1_455  N
  Ca2       Ca1             4.0375(19)  .      2_555  N
  Ca2       Ca1             4.0372(19)  .     -1_665  N
  Ca2       Ca1             3.9533(18)  .     -2_565  N
  Ca2       Ca2              4.1416(8)  .      2_554  N
  Ca2       Ca2              4.1416(8)  .      2_555  N
  Ca2       Ca2             3.9882(24)  .      3_555  N
  Ca2       Ca2             3.9882(24)  .      5_555  N
  Ca2       Ca2              4.1416(8)  .      6_554  N
  Ca2       Ca2              4.1416(8)  .      6_555  N
  Ca2       P1              3.0655(30)  .      1_555  N
  Ca2       P1              3.2513(29)  .      3_555  N
  Ca2       P1              3.4881(26)  .      5_565  N
  Ca2       O1                2.674(5)  .      3_555  N
  Ca2       O2                2.375(4)  .      5_565  N
  Ca2       O3                2.485(4)  .      1_555  N
  Ca2       O3              2.3412(29)  .      2_555  N
  Ca2       O3                2.485(4)  .     -4_555  N
  Ca2       O3              2.3412(29)  .     -5_555  N
  Ca2       F1              2.3026(14)  .      1_555  N
  Ca2       Cl1              2.337(31)  .      1_555  N
  Ca2       Cl1               3.82(15)  .      2_554  N
  Ca2       Cl1               3.82(15)  .     -1_556  N
  Ca2       Cl1              2.337(31)  .     -2_555  N
  P1        Ca1             3.5805(22)  .      1_555  N
  P1        Ca1             3.2002(21)  .      2_555  N
  P1        Ca1             3.2006(21)  .     -1_665  N
  P1        Ca1             3.5797(22)  .     -2_665  N
  P1        Ca2             3.0655(30)  .      1_555  N
  P1        Ca2             3.4881(26)  .      3_665  N
  P1        Ca2             3.2513(29)  .      5_555  N
  P1        O1                1.538(5)  .      1_555  N
  P1        O2                1.537(4)  .      1_555  N
  P1        O3              1.5438(30)  .      1_555  N
  P1        O3              1.5438(30)  .     -4_555  N
  O1        Ca1             2.4018(34)  .      1_555  N
  O1        Ca1             2.4012(34)  .     -2_665  N
  O1        Ca2               2.674(5)  .      5_555  N
  O1        P1                1.538(5)  .      1_555  N
  O2        Ca1               2.447(4)  .      2_555  N
  O2        Ca1               2.448(4)  .     -1_665  N
  O2        Ca2               2.375(4)  .      3_665  N
  O2        P1                1.537(4)  .      1_555  N
  O3        Ca1             2.8133(29)  .     -1_665  N
  O3        Ca2               2.485(4)  .      1_555  N
  O3        Ca2             2.3412(29)  .      6_554  N
  O3        P1              1.5438(30)  .      1_555  N
  F1        Ca2             2.3026(14)  .      1_555  N
  F1        Ca2             2.3026(14)  .      3_555  N
  F1        Ca2             2.3026(14)  .      5_555  N
  F1        Cl1               0.40(18)  .      1_555  N
  F1        Cl1               0.40(18)  .     -2_555  N
  Cl1       Ca2              2.337(31)  .      1_555  N
  Cl1       Ca2               3.82(15)  .      2_555  N
  Cl1       Ca2              2.337(31)  .      3_555  N
  Cl1       Ca2               3.82(15)  .      4_555  N
  Cl1       Ca2              2.337(31)  .      5_555  N
  Cl1       Ca2               3.82(15)  .      6_555  N
  Cl1       F1                0.40(18)  .      1_555  N
  Cl1       Cl1                 2.6(4)  .     -1_556  N
  Cl1       Cl1                 0.8(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               179.9604     -2_664  .     -2_665  N
  Ca1       Ca1       P1                57.39(5)     -2_664  .      2_654  N
  Ca1       Ca1       P1                57.38(5)     -2_664  .      4_664  N
  Ca1       Ca1       P1                57.38(5)     -2_664  .      6_554  N
  Ca1       Ca1       O1               135.63(8)     -2_665  .      1_555  N
  Ca1       Ca1       O1               135.67(8)     -2_665  .      3_655  N
  Ca1       Ca1       O1               135.66(8)     -2_665  .      5_665  N
  Ca1       Ca1       O2                45.19(9)     -2_665  .      2_654  N
  Ca1       Ca1       O2                45.18(9)     -2_665  .      4_664  N
  Ca1       Ca1       O2                45.18(9)     -2_665  .      6_554  N
  Ca1       Ca1       O3                80.06(8)     -2_665  .     -1_665  N
  Ca1       Ca1       O3                80.05(8)     -2_665  .     -3_555  N
  Ca1       Ca1       O3                80.07(8)     -2_665  .     -5_655  N
  Ca1       Ca1       P1               122.64(5)     -2_665  .      2_654  N
  Ca1       Ca1       P1               122.60(5)     -2_665  .      4_664  N
  Ca1       Ca1       P1               122.61(5)     -2_665  .      6_554  N
  Ca1       Ca1       O1                44.34(8)     -2_666  .      1_555  N
  Ca1       Ca1       O1                44.34(8)     -2_666  .      3_655  N
  Ca1       Ca1       O1                44.35(8)     -2_666  .      5_665  N
  Ca1       Ca1       O2               134.83(9)     -2_666  .      2_654  N
  Ca1       Ca1       O2               134.80(9)     -2_666  .      4_664  N
  Ca1       Ca1       O2               134.83(9)     -2_666  .      6_554  N
  Ca1       Ca1       O3                99.94(8)     -2_666  .     -1_665  N
  Ca1       Ca1       O3                99.93(8)     -2_666  .     -3_555  N
  Ca1       Ca1       O3                99.96(8)     -2_666  .     -5_655  N
  P1        Ca1       P1                93.68(7)      2_654  .      4_664  N
  P1        Ca1       P1                93.69(7)      2_654  .      6_554  N
  P1        Ca1       O1              166.64(11)      2_654  .      1_555  N
  P1        Ca1       O1                97.25(8)      2_654  .      3_655  N
  P1        Ca1       O1                93.31(9)      2_654  .      5_665  N
  P1        Ca1       O2                27.72(9)      2_654  .      2_654  N
  P1        Ca1       O2               98.56(12)      2_654  .      4_664  N
  P1        Ca1       O2               66.23(11)      2_654  .      6_554  N
  P1        Ca1       O3                93.48(8)      2_654  .     -1_665  N
  P1        Ca1       O3              122.43(10)      2_654  .     -3_555  N
  P1        Ca1       O3                28.85(6)      2_654  .     -5_655  N
  P1        Ca1       P1                93.67(7)      4_664  .      6_554  N
  P1        Ca1       O1                93.29(9)      4_664  .      1_555  N
  P1        Ca1       O1              166.61(11)      4_664  .      3_655  N
  P1        Ca1       O1                97.23(8)      4_664  .      5_665  N
  P1        Ca1       O2               66.21(11)      4_664  .      2_654  N
  P1        Ca1       O2                27.71(9)      4_664  .      4_664  N
  P1        Ca1       O2               98.55(12)      4_664  .      6_554  N
  P1        Ca1       O3                28.84(6)      4_664  .     -1_665  N
  P1        Ca1       O3                93.46(8)      4_664  .     -3_555  N
  P1        Ca1       O3              122.42(10)      4_664  .     -5_655  N
  P1        Ca1       O1                97.23(8)      6_554  .      1_555  N
  P1        Ca1       O1                93.31(9)      6_554  .      3_655  N
  P1        Ca1       O1              166.63(11)      6_554  .      5_665  N
  P1        Ca1       O2               98.56(12)      6_554  .      2_654  N
  P1        Ca1       O2               66.21(11)      6_554  .      4_664  N
  P1        Ca1       O2                27.71(9)      6_554  .      6_554  N
  P1        Ca1       O3              122.41(10)      6_554  .     -1_665  N
  P1        Ca1       O3                28.84(6)      6_554  .     -3_555  N
  P1        Ca1       O3                93.49(8)      6_554  .     -5_655  N
  O1        Ca1       O1               74.50(13)      1_555  .      3_655  N
  O1        Ca1       O1               74.50(13)      1_555  .      5_665  N
  O1        Ca1       O2              154.78(14)      1_555  .      2_654  N
  O1        Ca1       O2               92.90(10)      1_555  .      4_664  N
  O1        Ca1       O2              123.82(13)      1_555  .      6_554  N
  O1        Ca1       O3               87.17(11)      1_555  .     -1_665  N
  O1        Ca1       O3               68.44(11)      1_555  .     -3_555  N
  O1        Ca1       O3              141.91(13)      1_555  .     -5_655  N
  O1        Ca1       O1               74.51(13)      3_655  .      5_665  N
  O1        Ca1       O2              123.84(13)      3_655  .      2_654  N
  O1        Ca1       O2              154.79(14)      3_655  .      4_664  N
  O1        Ca1       O2               92.93(10)      3_655  .      6_554  N
  O1        Ca1       O3              141.90(13)      3_655  .     -1_665  N
  O1        Ca1       O3               87.19(11)      3_655  .     -3_555  N
  O1        Ca1       O3               68.46(11)      3_655  .     -5_655  N
  O1        Ca1       O2               92.92(10)      5_665  .      2_654  N
  O1        Ca1       O2              123.81(13)      5_665  .      4_664  N
  O1        Ca1       O2              154.82(14)      5_665  .      6_554  N
  O1        Ca1       O3               68.44(11)      5_665  .     -1_665  N
  O1        Ca1       O3              141.89(13)      5_665  .     -3_555  N
  O1        Ca1       O3               87.19(11)      5_665  .     -5_655  N
  O2        Ca1       O2               75.80(14)      2_654  .      4_664  N
  O2        Ca1       O2               75.81(14)      2_654  .      6_554  N
  O2        Ca1       O3               67.76(12)      2_654  .     -1_665  N
  O2        Ca1       O3              124.71(14)      2_654  .     -3_555  N
  O2        Ca1       O3               56.23(10)      2_654  .     -5_655  N
  O2        Ca1       O2               75.80(14)      4_664  .      6_554  N
  O2        Ca1       O3               56.21(10)      4_664  .     -1_665  N
  O2        Ca1       O3               67.76(12)      4_664  .     -3_555  N
  O2        Ca1       O3              124.72(14)      4_664  .     -5_655  N
  O2        Ca1       O3              124.70(14)      6_554  .     -1_665  N
  O2        Ca1       O3               56.22(10)      6_554  .     -3_555  N
  O2        Ca1       O3               67.77(12)      6_554  .     -5_655  N
  O3        Ca1       O3               117.07(4)     -1_665  .     -3_555  N
  O3        Ca1       O3               117.09(4)     -1_665  .     -5_655  N
  O3        Ca1       O3               117.10(4)     -3_555  .     -5_655  N
  P1        Ca2       O1              170.25(11)      1_555  .      3_555  N
  P1        Ca2       O2               69.40(13)      1_555  .      5_565  N
  P1        Ca2       O3                30.04(7)      1_555  .      1_555  N
  P1        Ca2       O3               106.63(8)      1_555  .      2_555  N
  P1        Ca2       O3                30.04(7)      1_555  .     -4_556  N
  P1        Ca2       O3               106.63(8)      1_555  .     -5_555  N
  P1        Ca2       F1                82.95(6)      1_555  .      1_555  N
  P1        Ca2       Cl1              83.05(12)      1_555  .      1_555  N
  P1        Ca2       Cl1              83.05(12)      1_555  .     -2_556  N
  O1        Ca2       O2              100.85(16)      3_555  .      5_565  N
  O1        Ca2       O3               149.36(7)      3_555  .      1_555  N
  O1        Ca2       O3                71.78(8)      3_555  .      2_555  N
  O1        Ca2       O3               149.36(7)      3_555  .     -4_556  N
  O1        Ca2       O3                71.78(8)      3_555  .     -5_555  N
  O1        Ca2       F1              106.79(11)      3_555  .      1_555  N
  O1        Ca2       Cl1             106.54(25)      3_555  .      1_555  N
  O1        Ca2       Cl1             106.54(25)      3_555  .     -2_556  N
  O2        Ca2       O3               74.66(12)      5_565  .      1_555  N
  O2        Ca2       O3               86.09(10)      5_565  .      2_555  N
  O2        Ca2       O3               74.66(12)      5_565  .     -4_556  N
  O2        Ca2       O3               86.09(10)      5_565  .     -5_555  N
  O2        Ca2       F1              152.35(14)      5_565  .      1_555  N
  O2        Ca2       Cl1              150.8(14)      5_565  .      1_555  N
  O2        Ca2       Cl1              150.8(14)      5_565  .     -2_556  N
  O3        Ca2       O3              136.46(13)      1_555  .      2_555  N
  O3        Ca2       O3               59.83(14)      1_555  .     -4_556  N
  O3        Ca2       O3                77.66(6)      1_555  .     -5_555  N
  O3        Ca2       F1                81.45(8)      1_555  .      1_555  N
  O3        Ca2       Cl1               86.5(23)      1_555  .      1_555  N
  O3        Ca2       Cl1               76.6(21)      1_555  .     -2_556  N
  O3        Ca2       O3                77.66(6)      2_555  .     -4_556  N
  O3        Ca2       O3              140.44(16)      2_555  .     -5_555  N
  O3        Ca2       F1               102.37(9)      2_555  .      1_555  N
  O3        Ca2       Cl1                  93(4)      2_555  .      1_555  N
  O3        Ca2       Cl1                 112(4)      2_555  .     -2_556  N
  O3        Ca2       O3              136.46(13)     -4_556  .     -5_555  N
  O3        Ca2       F1                81.45(8)     -4_556  .      1_555  N
  O3        Ca2       Cl1               76.6(21)     -4_556  .      1_555  N
  O3        Ca2       Cl1               86.5(23)     -4_556  .     -2_556  N
  O3        Ca2       F1               102.37(9)     -5_555  .      1_555  N
  O3        Ca2       Cl1                 112(4)     -5_555  .      1_555  N
  O3        Ca2       Cl1                  93(4)     -5_555  .     -2_556  N
  F1        Ca2       Cl1                  10(4)      1_555  .      1_555  N
  F1        Ca2       Cl1                  10(4)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1                  20(9)      1_555  .     -2_556  N
  Ca1       P1        Ca1              65.23(10)      2_555  .     -1_665  N
  Ca1       P1        Ca2               80.21(6)      2_555  .      1_555  N
  Ca1       P1        O1              136.07(12)      2_555  .      1_555  N
  Ca1       P1        O2               47.74(14)      2_555  .      1_555  N
  Ca1       P1        O3              112.87(17)      2_555  .      1_555  N
  Ca1       P1        O3               61.52(12)      2_555  .     -4_556  N
  Ca1       P1        Ca2               80.19(6)     -1_665  .      1_555  N
  Ca1       P1        O1              136.08(12)     -1_665  .      1_555  N
  Ca1       P1        O2               47.75(14)     -1_665  .      1_555  N
  Ca1       P1        O3               61.52(12)     -1_665  .      1_555  N
  Ca1       P1        O3              112.86(17)     -1_665  .     -4_556  N
  Ca2       P1        O1              132.89(19)      1_555  .      1_555  N
  Ca2       P1        O2              115.37(22)      1_555  .      1_555  N
  Ca2       P1        O3               53.68(14)      1_555  .      1_555  N
  Ca2       P1        O3               53.68(14)      1_555  .     -4_556  N
  O1        P1        O2              111.74(29)      1_555  .      1_555  N
  O1        P1        O3              110.65(18)      1_555  .      1_555  N
  O1        P1        O3              110.65(18)      1_555  .     -4_556  N
  O2        P1        O3              108.41(17)      1_555  .      1_555  N
  O2        P1        O3              108.41(17)      1_555  .     -4_556  N
  O3        P1        O3              106.80(29)      1_555  .     -4_556  N
  Ca1       O1        Ca1              91.31(16)      1_555  .     -2_665  N
  Ca1       O1        Ca2             102.17(12)      1_555  .      5_555  N
  Ca1       O1        P1              129.34(11)      1_555  .      1_555  N
  Ca1       O1        Ca2             102.17(12)     -2_665  .      5_555  N
  Ca1       O1        P1              129.33(11)     -2_665  .      1_555  N
  Ca2       O1        P1               97.37(21)      5_555  .      1_555  N
  Ca1       O2        Ca1              89.64(18)      2_555  .     -1_665  N
  Ca1       O2        Ca2             113.68(13)      2_555  .      3_665  N
  Ca1       O2        P1              104.55(18)      2_555  .      1_555  N
  Ca1       O2        Ca2             113.69(13)     -1_665  .      3_665  N
  Ca1       O2        P1              104.54(18)     -1_665  .      1_555  N
  Ca2       O2        P1              124.77(28)      3_665  .      1_555  N
  Ca1       O3        Ca2              99.09(10)     -1_665  .      1_555  N
  Ca1       O3        Ca2              99.76(12)     -1_665  .      6_554  N
  Ca1       O3        P1               89.64(15)     -1_665  .      1_555  N
  Ca2       O3        Ca2             118.18(15)      1_555  .      6_554  N
  Ca2       O3        P1               96.28(17)      1_555  .      1_555  N
  Ca2       O3        P1              141.86(21)      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              117.2(25)      1_555  .      3_555  N
  Ca2       Cl1       Ca2              117.2(25)      1_555  .      5_555  N
  Ca2       Cl1       F1                   80(4)      1_555  .      1_555  N
  Ca2       Cl1       Cl1                 100(4)      1_555  .     -1_556  N
  Ca2       Cl1       Cl1                  80(4)      1_555  .     -2_556  N
  Ca2       Cl1       Ca2              117.2(25)      3_555  .      5_555  N
  Ca2       Cl1       F1                   80(4)      3_555  .      1_555  N
  Ca2       Cl1       Cl1                 100(4)      3_555  .     -1_556  N
  Ca2       Cl1       Cl1                  80(4)      3_555  .     -2_556  N
  Ca2       Cl1       F1                   80(4)      5_555  .      1_555  N
  Ca2       Cl1       Cl1                 100(4)      5_555  .     -1_556  N
  Ca2       Cl1       Cl1                  80(4)      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          1.926    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         0.074    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              0.0591
_pd_proc_ls_prof_wR_factor             0.0811
_pd_proc_ls_prof_wR_expected           0.0817
_refine_ls_R_Fsqd_factor               0.10956

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  4 terms.
 Shifted Chebyshev function of 1st kind
      1:    119.791     2:   -122.888     3:    63.3470     4:   -21.6430    
;

_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)   =    9.156 #2(GV)   =  -12.726 #3(GW)   =   21.763
 #4(LX)   =    2.019 #5(LY)   =    4.030 #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                 2010-01-22T09:04:35
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              5.0
_pd_meas_2theta_range_max              124.99
_pd_meas_2theta_range_inc              0.01
_pd_proc_2theta_range_min              4.98547
_pd_proc_2theta_range_max              124.97547
_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
  705.0     0.0         369.03799   .
  712.0     0.0         368.93005   .
  716.0     0.0         368.82220   .
  716.0     0.0         368.71436   .
  676.0     0.0         368.60651   .
  765.0     0.0         368.49869   .
  748.0     0.0         368.39093   .
  718.0     0.0         368.28314   .
  707.0     0.0         368.17545   .
  761.0     0.0         368.06769   .
  745.0     0.0         367.96002   .
  742.0     0.0         367.85236   .
  748.0     0.0         367.74472   .
  699.0     0.0         367.63712   .
  737.0     0.0         367.52951   .
  703.0     0.0         367.42197   .
  732.0     0.0         367.31439   .
  717.0     0.0         367.20685   .
  784.0     0.0         367.09940   .
  710.0     0.0         366.99191   .
  681.0     0.0         366.88446   .
  721.0     0.0         366.77704   .
  734.0     0.0         366.66965   .
  758.0     0.0         366.56229   .
  707.0     0.0         366.45496   .
  691.0     0.0         366.34760   .
  764.0     0.0         366.24030   .
  709.0     0.0         366.13303   .
  717.0     0.0         366.02576   .
  674.0     0.0         365.91852   .
  719.0     0.0         365.81131   .
  687.0     0.0         365.70413   .
  734.0     0.0         365.59695   .
  698.0     0.0         365.48984   .
  683.0     0.0         365.38272   .
  730.0     0.0         365.27563   .
  688.0     0.0         365.16855   .
  702.0     0.0         365.06152   .
  719.0     0.0         364.95453   .
  698.0     0.0         364.84753   .
  701.0     0.0         364.74060   .
  699.0     0.0         364.63364   .
  748.0     0.0         364.52667   .
  693.0     0.0         364.41980   .
  687.0     0.0         364.31293   .
  744.0     0.0         364.20605   .
  740.0     0.0         364.09924   .
  713.0     0.0         363.99246   .
  768.0     0.0         363.88568   .
  751.0     0.0         363.77890   .
  724.0     0.0         363.67218   .
  729.0     0.0         363.56549   .
  697.0     0.0         363.45880   .
  724.0     0.0         363.35217   .
  678.0     0.0         363.24551   .
  704.0     0.0         363.13892   .
  673.0     0.0         363.03235   .
  714.0     0.0         362.92578   .
  673.0     0.0         362.81921   .
  716.0     0.0         362.71274   .
  689.0     0.0         362.60623   .
  682.0     0.0         362.49973   .
  723.0     0.0         362.39334   .
  687.0     0.0         362.28690   .
  716.0     0.0         362.18051   .
  732.0     0.0         362.07413   .
  721.0     0.0         361.96780   .
  705.0     0.0         361.86148   .
  667.0     0.0         361.75516   .
  702.0     0.0         361.64890   .
  711.0     0.0         361.54266   .
  688.0     0.0         361.43640   .
  682.0     0.0         361.33023   .
  713.0     0.0         361.22403   .
  676.0     0.0         361.11789   .
  675.0     0.0         361.01178   .
  690.0     0.0         360.90564   .
  702.0     0.0         360.79953   .
  693.0     0.0         360.69351   .
  723.0     0.0         360.58749   .
  713.0     0.0         360.48145   .
  691.0     0.0         360.37546   .
  690.0     0.0         360.26950   .
  732.0     0.0         360.16357   .
  703.0     0.0         360.05765   .
  712.0     0.0         359.95175   .
  744.0     0.0         359.84589   .
  712.0     0.0         359.74002   .
  711.0     0.0         359.63425   .
  701.0     0.0         359.52841   .
  648.0     0.0         359.42261   .
  681.0     0.0         359.31693   .
  682.0     0.0         359.21118   .
  685.0     0.0         359.10547   .
  725.0     0.0         358.99979   .
  725.0     0.0         358.89413   .
  708.0     0.0         358.78851   .
  733.0     0.0         358.68292   .
  683.0     0.0         358.57730   .
  701.0     0.0         358.47174   .
  708.0     0.0         358.36621   .
  736.0     0.0         358.26071   .
  719.0     0.0         358.15521   .
  689.0     0.0         358.04974   .
  717.0     0.0         357.94434   .
  700.0     0.0         357.83890   .
  665.0     0.0         357.73349   .
  676.0     0.0         357.62817   .
  701.0     0.0         357.52277   .
  691.0     0.0         357.41745   .
  631.0     0.0         357.31219   .
  678.0     0.0         357.20691   .
  692.0     0.0         357.10162   .
  723.0     0.0         356.99643   .
  672.0     0.0         356.89124   .
  637.0     0.0         356.78601   .
  707.0     0.0         356.68091   .
  723.0     0.0         356.57574   .
  718.0     0.0         356.47064   .
  677.0     0.0         356.36554   .
  650.0     0.0         356.26053   .
  697.0     0.0         356.15543   .
  696.0     0.0         356.05045   .
  698.0     0.0         355.94547   .
  699.0     0.0         355.84048   .
  683.0     0.0         355.73553   .
  680.0     0.0         355.63062   .
  684.0     0.0         355.52573   .
  674.0     0.0         355.42087   .
  662.0     0.0         355.31604   .
  665.0     0.0         355.21118   .
  672.0     0.0         355.10641   .
  644.0     0.0         355.00159   .
  674.0     0.0         354.89685   .
  669.0     0.0         354.79214   .
  671.0     0.0         354.68741   .
  650.0     0.0         354.58276   .
  695.0     0.0         354.47809   .
  663.0     0.0         354.37344   .
  727.0     0.0         354.26886   .
  640.0     0.0         354.16425   .
  700.0     0.0         354.05969   .
  693.0     0.0         353.95520   .
  665.0     0.0         353.85065   .
  638.0     0.0         353.74612   .
  645.0     0.0         353.64172   .
  712.0     0.0         353.53726   .
  679.0     0.0         353.43280   .
  647.0     0.0         353.32846   .
  618.0     0.0         353.22406   .
  667.0     0.0         353.11969   .
  635.0     0.0         353.01538   .
  662.0     0.0         352.91107   .
  652.0     0.0         352.80679   .
  631.0     0.0         352.70251   .
  627.0     0.0         352.59833   .
  660.0     0.0         352.49411   .
  647.0     0.0         352.38989   .
  634.0     0.0         352.28577   .
  604.0     0.0         352.18161   .
  651.0     0.0         352.07751   .
  661.0     0.0         351.97345   .
  674.0     0.0         351.86935   .
  682.0     0.0         351.76529   .
  649.0     0.0         351.66132   .
  656.0     0.0         351.55731   .
  681.0     0.0         351.45331   .
  685.0     0.0         351.34940   .
  648.0     0.0         351.24545   .
  649.0     0.0         351.14154   .
  679.0     0.0         351.03766   .
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  115.0     0.00870     128.70659   119.95894
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  144.0     0.00694     128.61996   119.87402
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  96.0      0.01042     113.17472   106.92171
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  96.0      0.01042     112.79904   106.95121
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  56.0      0.01786     41.16592    44.88739
  36.0      0.02778     41.15675    45.25317
  45.0      0.02222     41.14757    45.67499
  38.0      0.02632     41.13837    46.15932
  46.0      0.02174     41.12918    46.71125
  48.0      0.02083     41.11998    47.33388
  52.0      0.01923     41.11077    48.02780
  55.0      0.01818     41.10155    48.79070
  54.0      0.01852     41.09233    49.61650
  56.0      0.01786     41.08310    50.49477
  73.0      0.01370     41.07385    51.40965
  71.0      0.01408     41.06461    52.33884
  66.0      0.01515     41.05536    53.25261
  60.0      0.01667     41.04610    54.11361
  57.0      0.01754     41.03683    54.87818
  65.0      0.01538     41.02756    55.49997
  54.0      0.01852     41.01827    55.93630
  59.0      0.01695     41.00898    56.16124
  62.0      0.01613     40.99968    56.15144
  55.0      0.01818     40.99038    55.92078
  59.0      0.01695     40.98106    55.49721
  65.0      0.01538     40.97174    54.92145
  53.0      0.01887     40.96242    54.23889
  44.0      0.02273     40.95309    53.49271
  43.0      0.02326     40.94374    52.71947
  59.0      0.01695     40.93440    51.94715
  52.0      0.01923     40.92505    51.19502
  43.0      0.02326     40.91568    50.47450
  56.0      0.01786     40.90631    49.79050
  52.0      0.01923     40.89693    49.14315
  37.0      0.02703     40.88755    48.52980
  62.0      0.01613     40.87815    47.94699
  60.0      0.01667     40.86876    47.39222
  46.0      0.02174     40.85935    46.86475
  43.0      0.02326     40.84993    46.36557
  48.0      0.02083     40.84051    45.89679
  41.0      0.02439     40.83109    45.46064
  55.0      0.01818     40.82165    45.05868
  43.0      0.02326     40.81220    44.69160
  42.0      0.02381     40.80276    44.35909
  44.0      0.02273     40.79330    44.05999
  37.0      0.02703     40.78383    43.79262
  44.0      0.02273     40.77436    43.55499
  58.0      0.01724     40.76488    43.34497
  54.0      0.01852     40.75539    43.16030
  54.0      0.01852     40.74590    42.99881
  48.0      0.02083     40.73639    42.85840
  48.0      0.02083     40.72688    42.73710
  45.0      0.02222     40.71736    42.63295
  50.0      0.02000     40.70784    42.54421
  41.0      0.02439     40.69831    42.46923
  49.0      0.02041     40.68877    42.40651
  56.0      0.01786     40.67922    42.35474
  52.0      0.01923     40.66966    42.31271
  46.0      0.02174     40.66011    42.27950
  45.0      0.02222     40.65054    42.25419
  54.0      0.01852     40.64096    42.23612
  39.0      0.02564     40.63138    42.22482
  52.0      0.01923     40.62179    42.21991
  43.0      0.02326     40.61219    42.22120
  41.0      0.02439     40.60258    42.22866
  52.0      0.01923     40.59297    42.24246
  51.0      0.01961     40.58335    42.26287
  51.0      0.01961     40.57372    42.29047
  54.0      0.01852     40.56409    42.32603
  49.0      0.02041     40.55445    42.37054
  43.0      0.02326     40.54480    42.42536
  52.0      0.01923     40.53514    42.49227
  53.0      0.01887     40.52548    42.57334
  54.0      0.01852     40.51580    42.67119
  37.0      0.02703     40.50612    42.78893
  45.0      0.02222     40.49643    42.93015
  43.0      0.02326     40.48674    43.09898
  50.0      0.02000     40.47704    43.30002
  43.0      0.02326     40.46733    43.53828
  55.0      0.01818     40.45761    43.81902
  51.0      0.01961     40.44789    44.14758
  35.0      0.02857     40.43816    44.52914
  43.0      0.02326     40.42841    44.96849
  39.0      0.02564     40.41867    45.46799
  36.0      0.02778     40.40891    46.03381
  46.0      0.02174     40.39915    46.66564
  47.0      0.02128     40.38939    47.36280
  47.0      0.02128     40.37961    48.12217
  47.0      0.02128     40.36982    48.93744
  47.0      0.02128     40.36003    49.79849
  62.0      0.01613     40.35024    50.69046
  44.0      0.02273     40.34043    51.59276
  65.0      0.01538     40.33061    52.47837
  52.0      0.01923     40.32080    53.31357
  54.0      0.01852     40.31097    54.05917
  51.0      0.01961     40.30113    54.67382
  47.0      0.02128     40.29128    55.11953
  53.0      0.01887     40.28144    55.36887
  58.0      0.01724     40.27158    55.41135
  65.0      0.01538     40.26170    55.25663
  73.0      0.01370     40.25183    54.93313
  63.0      0.01587     40.24195    54.48272
  59.0      0.01695     40.23206    53.95355
  50.0      0.02000     40.22216    53.39386
  49.0      0.02041     40.21227    52.84785
  59.0      0.01695     40.20235    52.35359
  59.0      0.01695     40.19243    51.94278
  43.0      0.02326     40.18251    51.64101
  52.0      0.01923     40.17258    51.46845
  53.0      0.01887     40.16264    51.44023
  50.0      0.02000     40.15268    51.56690
  48.0      0.02083     40.14273    51.85440
  52.0      0.01923     40.13277    52.30396
  58.0      0.01724     40.12280    52.91195
  49.0      0.02041     40.11282    53.66951
  48.0      0.02083     40.10283    54.55467
  55.0      0.01818     40.09283    55.56034
  63.0      0.01587     40.08283    56.65005
  58.0      0.01724     40.07283    57.78557
  56.0      0.01786     40.06281    58.91845
  58.0      0.01724     40.05279    59.99000
  56.0      0.01786     40.04275    60.93306
  74.0      0.01351     40.03271    61.67694
  53.0      0.01887     40.02267    62.15573
  63.0      0.01587     40.01261    62.32058
  44.0      0.02273     40.00255    62.14725
  70.0      0.01429     39.99248    61.64272
  64.0      0.01562     39.98240    60.84250
  49.0      0.02041     39.97232    59.80249
  52.0      0.01923     39.96223    58.58791
  56.0      0.01786     39.95213    57.26346
  61.0      0.01639     39.94202    55.88678
  56.0      0.01786     39.93190    54.50544
  48.0      0.02083     39.92179    53.15650
  45.0      0.02222     39.91166    51.86750
  42.0      0.02381     39.90152    50.65792
  49.0      0.02041     39.89138    49.54070
  45.0      0.02222     39.88122    48.52342
  45.0      0.02222     39.87106    47.60944
  58.0      0.01724     39.86089    46.79874
  45.0      0.02222     39.85072    46.08872
  40.0      0.02500     39.84053    45.47480
  53.0      0.01887     39.83034    44.95115
  53.0      0.01887     39.82015    44.51113
  54.0      0.01852     39.80994    44.14779
  46.0      0.02174     39.79972    43.85434
  41.0      0.02439     39.78950    43.62434
  55.0      0.01818     39.77928    43.45192
  54.0      0.01852     39.76904    43.33607
  51.0      0.01961     39.75879    43.26402
  53.0      0.01887     39.74854    43.23613
  42.0      0.02381     39.73829    43.24911
  50.0      0.02000     39.72802    43.30006
  46.0      0.02174     39.71774    43.38632
  57.0      0.01754     39.70746    43.50512
  36.0      0.02778     39.69717    43.65350
  39.0      0.02564     39.68687    43.82792
  45.0      0.02222     39.67656    44.02402
  50.0      0.02000     39.66626    44.23632
  46.0      0.02174     39.65593    44.45778
  54.0      0.01852     39.64560    44.67962
  38.0      0.02632     39.63528    44.89111
  52.0      0.01923     39.62493    45.07982
  57.0      0.01754     39.61458    45.23262
  51.0      0.01961     39.60422    45.33708
  46.0      0.02174     39.59386    45.38375
  46.0      0.02174     39.58348    45.36793
  48.0      0.02083     39.57309    45.29102
  48.0      0.02083     39.56271    45.16017
  43.0      0.02326     39.55231    44.98675
  62.0      0.01613     39.54190    44.78433
  42.0      0.02381     39.53149    44.56658
  53.0      0.01887     39.52107    44.34583
  51.0      0.01961     39.51064    44.13229
  45.0      0.02222     39.50021    43.93395
  41.0      0.02439     39.48976    43.75660
  64.0      0.01562     39.47932    43.60409
  55.0      0.01818     39.46886    43.47847
  43.0      0.02326     39.45839    43.38028
  57.0      0.01754     39.44792    43.30857
  45.0      0.02222     39.43744    43.26096
  49.0      0.02041     39.42694    43.23368
  43.0      0.02326     39.41645    43.22167
  43.0      0.02326     39.40595    43.21818
  39.0      0.02564     39.39543    43.21734
  58.0      0.01724     39.38491    43.21169
  53.0      0.01887     39.37439    43.19513
  51.0      0.01961     39.36385    43.16348
  56.0      0.01786     39.35330    43.11514
  44.0      0.02273     39.34275    43.05123
  44.0      0.02273     39.33220    42.97519
  45.0      0.02222     39.32163    42.89190
  58.0      0.01724     39.31105    42.80692
  43.0      0.02326     39.30048    42.72572
  51.0      0.01961     39.28988    42.65339
  44.0      0.02273     39.27929    42.59447
  50.0      0.02000     39.26868    42.55313
  47.0      0.02128     39.25807    42.53320
  57.0      0.01754     39.24745    42.53845
  56.0      0.01786     39.23682    42.57266
  47.0      0.02128     39.22618    42.65532
  49.0      0.02041     39.21554    42.75997
  57.0      0.01754     39.20488    42.90668
  52.0      0.01923     39.19422    43.10072
  34.0      0.02941     39.18356    43.34782
  46.0      0.02174     39.17289    43.65421
  46.0      0.02174     39.16220    44.02659
  45.0      0.02222     39.15150    44.47197
  46.0      0.02174     39.14081    44.99747
  53.0      0.01887     39.13010    45.61007
  48.0      0.02083     39.11939    46.31625
  60.0      0.01667     39.10867    47.12156
  59.0      0.01695     39.09794    48.02996
  60.0      0.01667     39.08720    49.04318
  44.0      0.02273     39.07645    50.16900
  64.0      0.01562     39.06570    51.38359
  66.0      0.01515     39.05494    52.68550
  46.0      0.02174     39.04417    54.05809
  52.0      0.01923     39.03341    55.47836
  59.0      0.01695     39.02262    56.91724
  65.0      0.01538     39.01183    58.34096
  56.0      0.01786     39.00102    59.71597
  72.0      0.01389     38.99022    61.00057
  67.0      0.01493     38.97940    62.16202
  66.0      0.01515     38.96857    63.16558
  50.0      0.02000     38.95774    63.97549
  69.0      0.01449     38.94691    64.55392
  67.0      0.01493     38.93606    64.86262
  70.0      0.01429     38.92520    64.86836
  72.0      0.01389     38.91434    64.55106
  54.0      0.01852     38.90347    63.91118
  66.0      0.01515     38.89259    62.97324
  50.0      0.02000     38.88170    61.78313
  50.0      0.02000     38.87082    60.40070
  80.0      0.01250     38.85992    58.89048
  58.0      0.01724     38.84901    57.31371
  57.0      0.01754     38.83809    55.72337
  56.0      0.01786     38.82716    54.16196
  59.0      0.01695     38.81623    52.66162
  48.0      0.02083     38.80528    51.24528
  48.0      0.02083     38.79434    49.92814
  47.0      0.02128     38.78338    48.71917
  50.0      0.02000     38.77242    47.63449
  44.0      0.02273     38.76145    46.65003
  51.0      0.01961     38.75047    45.77489
  41.0      0.02439     38.73948    45.00380
  51.0      0.01961     38.72848    44.32991
  48.0      0.02083     38.71748    43.74518
  32.0      0.03125     38.70647    43.24106
  34.0      0.02941     38.69545    42.80879
  50.0      0.02000     38.68441    42.43978
  40.0      0.02500     38.67339    42.12594
  50.0      0.02000     38.66234    41.85977
  48.0      0.02083     38.65129    41.63462
  49.0      0.02041     38.64023    41.44471
  41.0      0.02439     38.62916    41.28511
  56.0      0.01786     38.61808    41.15186
  45.0      0.02222     38.60700    41.04182
  42.0     .            .           .
_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  291.399    256.171    180.00   8.11456  14.17 
   0   1   1 o  140.036    141.492     0.00    5.24988   5.38 
   1   1   0 o  248.792    133.280    180.00   4.68494   3.90 
   0   2   0 o  962.952    764.377    180.00   4.05728  11.63 
   1   1   1 o  477.284    457.040     0.00    3.87327   9.96 
   0   2   1 o  163.460    160.461     0.00    3.49548   2.74 
   0   0   2 o  18979.240  20003.967  180.00   3.44247  49.11 
   0   1   2 o  1127.257   1216.647   180.00   3.16909  15.49 
   1   2   0 o  3124.089   3132.094   180.00   3.06702  21.22 
   2   1   0 o  225.326    225.953    180.00   3.06702   1.66 
   1   2   1 o  9213.205   9334.513   180.00   2.80161  100.00
   2   1   1 o  4054.751   4108.432   180.00   2.80161  44.25 
   1   1   2 o  5507.528   5514.250    0.00    2.77409  57.34 
   0   3   0 o  16386.623  16639.516   0.00    2.70485  83.49 
   0   2   2 o  4430.084   4034.028   180.00   2.62494  39.26 
   0   3   1 o  867.637    738.414     0.00    2.51754   7.19 
   2   2   0 o  236.264    133.169     0.00    2.34247   0.86 
   2   1   2 o  203.520    195.982     0.00    2.28999   1.27 
   1   2   2 o  1130.459   1087.424   180.00   2.28999   7.27 
   1   3   0 o  2102.467   2044.338   180.00   2.25057   7.02 
   3   1   0 o  8188.767   7968.432    0.00    2.25057  26.63 
   2   2   1 o  670.878    624.510    180.00   2.21763   4.42 
   0   1   3 o  114.444    87.306      0.00    2.20836   0.65 
   1   3   1 o  628.764    565.249    180.00   2.13918   3.55 
   3   1   1 o  1003.563   895.439     0.00    2.13918   6.04 
   0   3   2 o  353.590    302.025     0.00    2.12686   1.92 
   1   1   3 o  1459.953   1264.095    0.00    2.06098   7.32 
   0   4   0 o  995.441    722.870     0.00    2.02864   2.66 
   0   2   3 o  1378.806   1146.380    0.00    1.99756   6.42 
   0   4   1 o  55.464     40.191      0.00    1.94593   0.29 
   2   2   2 o  8958.074   8419.309    0.00    1.93664  41.99 
   1   3   2 o  2000.765   1820.128   180.00   1.88373   8.67 
   3   1   2 o  2625.395   2386.351   180.00   1.88373  11.47 
   2   3   0 o  13.798     12.487     180.00   1.86161   0.04 
   3   2   0 o  2416.000   2256.267   180.00   1.86161   5.27 
   1   2   3 o  8603.122   8418.204    0.00    1.83750  34.70 
   2   1   3 o  3445.229   3370.599    0.00    1.83750  14.01 
   2   3   1 o  3053.114   2943.723    0.00    1.79707  12.32 
   3   2   1 o  2845.425   2742.972    0.00    1.79707  11.54 
   1   4   0 o  4340.729   4248.458    0.00    1.77074   8.48 
   4   1   0 o  5464.698   5346.835    0.00    1.77074  10.83 
   0   3   3 o  462.935    479.317    180.00   1.74996   1.63 
   0   4   2 o  4696.812   4796.196   180.00   1.74774  17.72 
   0   0   4 o  36940.42   37384.05    0.00    1.72124  20.73 
   4   1   1 o  104.552    111.657     0.00    1.71493   0.39 
   1   4   1 o  230.731    245.931     0.00    1.71493   0.84 
   0   1   4 o  173.027    184.411    180.00   1.68377   0.55 
   2   2   3 o   5.730      7.738      0.00    1.63933   0.03 
   3   2   2 o  98.700     114.699    180.00   1.63751   0.32 
   2   3   2 o  2780.804   3226.522   180.00   1.63751   8.95 
   0   5   0 o  136.845    183.627     0.00    1.62291   0.25 
   1   1   4 o  173.074    200.727     0.00    1.61564   0.50 
   3   1   3 o  592.227    627.136    180.00   1.60687   1.81 
   1   3   3 o  862.938    912.159    180.00   1.60687   2.55 
   0   2   4 o  -8.465      8.836     180.00   1.58454   0.01 
   0   5   1 o  733.585    868.686     0.00    1.57962   2.12 
   4   1   2 o  22.082     35.735     180.00   1.57464   0.06 
   1   4   2 o  73.427     137.069     0.00    1.57464   0.28 
   3   3   0 o  256.146    631.973     0.00    1.56165   0.42 
   4   2   0 o  3889.054   4690.241   180.00   1.53351   5.55 
   2   4   0 o  89.763     114.725    180.00   1.53351   0.17 
   3   3   1 o  1938.073   2106.179    0.00    1.52296   5.42 
   0   4   3 o   4.792     11.531     180.00   1.51995   0.02 
   2   1   4 o  1131.405   1232.837   180.00   1.50101   2.85 
   1   2   4 o  466.088    512.032    180.00   1.50101   1.29 
   4   2   1 o  843.165    1003.965   180.00   1.49683   2.31 
   2   4   1 o  214.455    253.157    180.00   1.49683   0.56 
   0   5   2 o  5722.276   5668.806   180.00   1.46796  14.46 
   1   5   0 o  1370.991   1162.911   180.00   1.45742   1.76 
   5   1   0 o   1.052      0.003     180.00   1.45742   0.01 
   0   3   4 o  4635.560   4199.596    0.00    1.45215  11.00 
   3   2   3 o  256.336    254.908    180.00   1.44576   0.69 
   2   3   3 o  3298.556   3282.295   180.00   1.44576   7.81 
   5   1   1 o  387.231    405.711    180.00   1.42582   0.97 
   1   5   1 o  3078.322   3220.705   180.00   1.42582   7.45 
   3   3   2 o  672.856    735.915     0.00    1.42216   1.71 
   4   1   3 o  431.158    575.001    180.00   1.40194   0.96 
   1   4   3 o  395.288    526.570    180.00   1.40194   0.88 
   4   2   2 o  160.537    197.116     0.00    1.40080   0.38 
   2   4   2 o  339.439    412.815     0.00    1.40080   0.76 
   2   2   4 o  -0.735      0.008      0.00    1.38705   0.00 
   1   3   4 o   0.410     115.284    180.00   1.36722   0.03 
   3   1   4 o  21.322     202.052     0.00    1.36722   0.04 
   0   1   5 o  41.787     52.527      0.00    1.35758   0.08 
   0   6   0 o  162.226    407.360     0.00    1.35243   0.19 
   1   5   2 o  562.133    626.408     0.00    1.34210   1.15 
   5   1   2 o  906.008    1010.300   180.00   1.34210   1.87 
   3   4   0 o  495.664    529.512    180.00   1.33403   0.51 
   4   3   0 o   8.012      8.541      0.00    1.33403   0.01 
   0   6   1 o   6.063     26.155     180.00   1.32707   0.01 
   0   5   3 o  123.113    158.068     0.00    1.32507   0.24 
   1   1   5 o  354.658    253.430     0.00    1.32111   0.64 
   0   4   4 o  350.106    353.400     0.00    1.31247   0.69 
   3   4   1 o  3086.072   2950.482    0.00    1.30967   6.06 
   4   3   1 o  84.124     80.467     180.00   1.30967   0.16 
   0   2   5 o  181.318    154.583     0.00    1.30394   0.32 
   5   2   0 o  1030.146   1080.540    0.00    1.29937   0.98 
   2   5   0 o  3673.124   3856.082    0.00    1.29937   3.55 
   3   3   3 o  280.856    131.018    180.00   1.29109   0.56 
   5   2   1 o  516.876    463.643    180.00   1.27683   1.01 
   2   5   1 o  1262.236   1136.681   180.00   1.27683   2.38 
   4   2   3 o  2695.710   2516.989    0.00    1.27505   4.88 
   2   4   3 o  204.692    191.386     0.00    1.27505   0.36 
   3   2   4 o  754.280    600.487    180.00   1.26381   1.33 
   2   3   4 o  113.217    89.974      0.00    1.26381   0.20 
   0   6   2 o  710.454    564.842     0.00    1.25877   1.37 
   1   2   5 o  2989.785   2397.698   180.00   1.25619   5.09 
   2   1   5 o  1405.891   1126.099   180.00   1.25619   2.41 
   4   3   2 o  1910.578   1730.825   180.00   1.24389   3.34 
   3   4   2 o  18.887     16.283     180.00   1.24389   0.05 
   1   6   0 o  2137.132   1716.391   180.00   1.23746   1.89 
   6   1   0 o  1433.431   1146.740   180.00   1.23746   1.29 
   1   4   4 o  2075.957   1956.782    0.00    1.23423   3.51 
   4   1   4 o  3430.595   3231.952    0.00    1.23423   5.85 
   1   5   3 o  3005.231   2609.505    0.00    1.23030   5.17 
   5   1   3 o   6.721      4.428      0.00    1.23030   0.03 
   0   3   5 o  215.325    133.988     0.00    1.22713   0.34 
   1   6   1 o  412.804    359.419    180.00   1.21794   0.72 
   6   1   1 o  510.322    447.056    180.00   1.21794   0.86 
   2   5   2 o  783.232    701.682     0.00    1.21565   1.36 
   5   2   2 o  4464.525   4009.119    0.00    1.21565   7.60 
   2   2   5 o  817.311    345.076    180.00   1.18708   1.22 
   0   5   4 o  1218.220   682.526     0.00    1.18080   1.87 
   1   3   5 o  387.326    280.166    180.00   1.17458   0.55 
   3   1   5 o  474.907    336.349     0.00    1.17458   0.72 
   4   4   0 o  3862.856   2755.019    0.00    1.17124   3.16 
   0   6   3 o   7.913      4.567     180.00   1.16516   0.01 
   6   1   2 o  916.488    635.282     0.00    1.16451   1.41 
   1   6   2 o  17.256     11.511      0.00    1.16451   0.03 
   5   3   0 o  1448.597   965.262     0.00    1.15922   1.12 
   3   5   0 o  402.151    267.534     0.00    1.15922   0.31 
   0   7   0 o  188.012    125.195    180.00   1.15922   0.15 
   3   3   4 o  828.866    666.805     0.00    1.15657   1.24 
   4   4   1 o  970.258    909.130    180.00   1.15465   1.49 
   3   4   3 o  3593.352   3290.793   180.00   1.15333   5.47 
   4   3   3 o   6.284      5.724      0.00    1.15333   0.01 
   0   0   6 o  10258.220  9332.415   180.00   1.14749   2.41 
   2   4   4 o  1229.425   1085.967   180.00   1.14499   1.86 
   4   2   4 o  1904.809   1682.750   180.00   1.14499   2.88 
   3   5   1 o  163.997    107.335    180.00   1.14313   0.25 
   5   3   1 o  16.808     10.818     180.00   1.14313   0.03 
   0   7   1 o  21.568     14.901     180.00   1.14313   0.03 
   0   4   5 o  142.648    44.813      0.00    1.13932   0.20 
   0   1   6 o  565.645    351.721    180.00   1.13619   0.80 
   2   5   3 o  1622.617   1006.515    0.00    1.13072   2.39 
   5   2   3 o  610.098    372.167     0.00    1.13072   0.92 
   2   6   0 o  169.601    59.398     180.00   1.12529   0.12 
   6   2   0 o  689.287    228.126    180.00   1.12529   0.52 
   1   1   6 o  3990.756   2851.189    0.00    1.11455   5.50 
   1   5   4 o  1886.303   1583.867   180.00   1.11226   2.74 
   5   1   4 o   1.179      0.241     180.00   1.11226   0.01 
   2   6   1 o   0.443      0.318      0.00    1.11055   0.00 
   6   2   1 o  184.112    140.542    180.00   1.11055   0.27 
   4   4   2 o  468.305    357.783    180.00   1.10882   0.69 
   3   2   5 o  1566.961   1303.622    0.00    1.10705   2.21 
   2   3   5 o  975.880    810.443     0.00    1.10705   1.39 
   0   2   6 o  295.708    175.491    180.00   1.10418   0.40 
   5   3   2 o  2991.611   2627.649   180.00   1.09861   4.41 
   3   5   2 o  2923.145   2569.716   180.00   1.09861   4.28 
   0   7   2 o  1045.073   919.661    180.00   1.09861   1.52 
   1   6   3 o   3.617      0.774      0.00    1.08921   0.02 
   6   1   3 o  588.447    466.911     0.00    1.08921   0.82 
   1   4   5 o  99.075     58.540      0.00    1.08700   0.14 
   4   1   5 o  40.181     23.311      0.00    1.08700   0.06 
   7   1   0 o  4121.035   2932.674    0.00    1.07480   2.99 
   1   7   0 o  202.408    141.392     0.00    1.07480   0.15 
   2   1   6 o  220.052    159.420    180.00   1.07473   0.29 
   1   2   6 o   6.502      4.398      0.00    1.07473   0.01 
   2   6   2 o  1311.583   939.444    180.00   1.06959   1.85 
   6   2   2 o  132.036    94.523      0.00    1.06959   0.19 
   0   6   4 o  809.591    499.094     0.00    1.06343   1.09 
   7   1   1 o   4.395      2.236      0.00    1.06194   0.01 
   1   7   1 o  116.861    55.603     180.00   1.06194   0.17 
   0   3   6 o  132.816    48.973     180.00   1.05636   0.17 
   3   4   4 o  630.278    374.750    180.00   1.05441   0.85 
   4   3   4 o  85.008     51.595      0.00    1.05441   0.11 
   0   5   5 o  511.850    504.210     0.00    1.04997   0.67 
   4   4   3 o   1.208      0.350      0.00    1.04323   0.00 
   5   4   0 o  84.060     51.689     180.00   1.03896   0.06 
   4   5   0 o  153.223    95.365      0.00    1.03896   0.10 
   5   2   4 o   1.352      1.073      0.00    1.03705   0.00 
   2   5   4 o  933.083    804.598     0.00    1.03705   1.28 
   0   7   3 o  373.633    355.160    180.00   1.03472   0.51 
   3   5   3 o  151.563    143.981     0.00    1.03472   0.21 
   5   3   3 o   2.313      2.202     180.00   1.03472   0.00 
   3   3   5 o  1086.194   1096.236    0.00    1.03282   1.49 
   2   2   6 o  1994.331   1742.996    0.00    1.03049   2.67 
   5   4   1 o  669.305    567.510     0.00    1.02733   0.93 
   4   5   1 o  511.466    432.361    180.00   1.02733   0.73 
   7   1   2 o  275.371    257.159    180.00   1.02596   0.38 
   1   7   2 o  1084.153   1011.282    0.00    1.02596   1.54 
   2   4   5 o  79.613     78.248     180.00   1.02456   0.10 
   4   2   5 o  307.966    302.349    180.00   1.02456   0.43 
   3   6   0 o  -0.440      0.007     180.00   1.02234   0.00 
   6   3   0 o  94.434     108.838    180.00   1.02234   0.06 
   3   1   6 o  1947.471   2280.051   180.00   1.02228   2.56 
   1   3   6 o   5.010      6.760     180.00   1.02228   0.01 
   0   8   0 o  1799.413   1627.405    0.00    1.01432   1.28 
   3   6   1 o  1364.840   1460.093    0.00    1.01125   1.95 
   6   3   1 o  460.486    492.754     0.00    1.01125   0.66 
   2   6   3 o  293.770    317.932     0.00    1.01037   0.40 
   6   2   3 o  105.848    114.889     0.00    1.01037   0.15 
   1   6   4 o  706.704    704.425    180.00   1.00475   1.00 
   6   1   4 o  1419.925   1415.432   180.00   1.00475   1.98 
   0   8   1 o  37.700     32.141     180.00   1.00349   0.05 
   1   5   5 o  1467.799   1355.348   180.00   1.00090   2.02 
   5   1   5 o  272.469    251.248    180.00   1.00090   0.38 
   0   4   6 o  1137.901   1020.492   180.00   0.99878   1.56 
   4   5   2 o  286.566    383.502    180.00   0.99465   0.44 
   5   4   2 o  275.458    367.059    180.00   0.99465   0.41 
   7   2   0 o  374.418    457.862    180.00   0.99135   0.28 
   2   7   0 o  486.692    597.064    180.00   0.99135   0.37 
   7   2   1 o   2.801      3.544      0.00    0.98123   0.01 
   2   7   1 o  318.900    367.562     0.00    0.98123   0.49 
   3   6   2 o  885.648    1023.733    0.00    0.98003   1.31 
   6   3   2 o  1192.824   1379.498    0.00    0.98003   1.77 
   3   2   6 o   2.776      2.562      0.00    0.97683   0.00 
   2   3   6 o  453.582    414.880    180.00   0.97683   0.61 
   0   1   7 o   2.444      2.036     180.00   0.97642   0.00 
   1   7   3 o   1.360      1.690      0.00    0.97335   0.00 
   7   1   3 o  150.730    165.747    180.00   0.97335   0.20 
   0   8   2 o  2666.723   2956.408   180.00   0.97296   3.93 
   4   4   4 o  2250.982   2558.377    0.00    0.96832   3.30 
   0   6   5 o   1.904     11.180     180.00   0.96488   0.00 
   4   1   6 o  35.488     23.473      0.00    0.96297   0.05 
   1   4   6 o  202.967    132.566     0.00    0.96297   0.28 
   1   1   7 o   1.316      0.127      0.00    0.96258   0.01 
   3   5   4 o  352.759    350.184     0.00    0.96150   0.49 
   0   7   4 o   0.510      0.504      0.00    0.96150   0.00 
   5   3   4 o  501.989    498.284     0.00    0.96150   0.71 
   4   3   5 o  35.991     40.597     180.00   0.95813   0.05 
   3   4   5 o  947.989    1071.791    0.00    0.95813   1.34 
   0   2   7 o   6.601      5.026      0.00    0.95588   0.01 
   7   2   2 o  19.568     89.103     180.00   0.95264   0.03 
   2   7   2 o   0.030      8.456      0.00    0.95264   0.00 
   1   8   0 o  69.737     275.957     0.00    0.94974   0.05 
   8   1   0 o  -1.675      2.966      0.00    0.94974   0.00 
   5   4   3 o  280.137    298.592    180.00   0.94649   0.41 
   4   5   3 o  209.657    223.845     0.00    0.94649   0.32 
   2   5   5 o  280.568    468.311    180.00   0.94504   0.43 
   5   2   5 o  122.237    210.693    180.00   0.94504   0.20 
   6   2   4 o  419.882    551.003    180.00   0.94187   0.65 
   2   6   4 o   4.103      6.078      0.00    0.94187   0.01 
   8   1   1 o  45.724     69.199     180.00   0.94083   0.06 
   1   8   1 o  36.131     56.269     180.00   0.94083   0.05 
   5   5   0 o  1093.197   1291.458    0.00    0.93699   0.82 
   0   5   6 o  694.421    828.531    180.00   0.93694   1.05 
   1   2   7 o  1080.682   1311.926    0.00    0.93658   1.55 
   2   1   7 o  519.941    632.508     0.00    0.93658   0.76 
   3   6   3 o  242.765    376.805    180.00   0.93387   0.40 
   6   3   3 o  -1.248      1.550     180.00   0.93387   0.01 
   6   4   0 o  76.874     448.700    180.00   0.93080   0.10 
   4   6   0 o   4.456     26.580      0.00    0.93080   0.01 
   5   5   1 o  118.333    293.060    180.00   0.92843   0.20 
   0   8   3 o  59.580     63.100      0.00    0.92775   0.09 
   3   3   6 o  399.133    628.537     0.00    0.92470   0.64 
   0   3   7 o  39.413     58.761     180.00   0.92435   0.06 
   4   6   1 o   7.796      9.646      0.00    0.92241   0.01 
   6   4   1 o  457.918    574.895     0.00    0.92241   0.73 
   1   6   5 o  211.573    237.303    180.00   0.92040   0.33 
   6   1   5 o  138.996    155.364    180.00   0.92040   0.21 
   2   4   6 o  50.221     56.313     180.00   0.91875   0.07 
   4   2   6 o  254.903    287.850     0.00    0.91875   0.37 
   8   1   2 o  800.235    985.121    180.00   0.91553   1.30 
   1   8   2 o  33.671     42.431     180.00   0.91553   0.06 
   7   3   0 o  111.317    137.897    180.00   0.91296   0.09 
   3   7   0 o  750.623    925.492    180.00   0.91296   0.61 
   7   1   4 o  1786.175   2181.398    0.00    0.91166   2.87 
   1   7   4 o  65.393     81.416      0.00    0.91166   0.12 
   2   7   3 o  46.994     90.001     180.00   0.91007   0.10 
   7   2   3 o  55.185     92.912     180.00   0.91007   0.09 
   2   2   7 o  86.733     66.114      0.00    0.90687   0.13 
   3   7   1 o  422.849    380.043     0.00    0.90504   0.71 
   7   3   1 o  233.556    209.753     0.00    0.90504   0.39 
   5   5   2 o  399.357    498.506     0.00    0.90410   0.67 
   0   9   0 o  819.698    760.737     0.00    0.90162   0.67 
   1   5   6 o  15.579     14.423      0.00    0.90158   0.03 
   5   1   6 o  274.813    255.899    180.00   0.90158   0.42 
   1   3   7 o   0.785      0.747     180.00   0.90125   0.00 
   3   1   7 o  179.239    172.660    180.00   0.90125   0.27 
   4   6   2 o  106.422    23.579     180.00   0.89854   0.17 
   6   4   2 o  120.531    31.140     180.00   0.89854   0.18 
   0   9   1 o  484.732    297.821     0.00    0.89398   0.78 
   4   4   5 o  902.597    610.248    180.00   0.89216   1.38 
   5   4   4 o  50.817      7.204     180.00   0.88948   0.08 
   4   5   4 o   9.136      1.231      0.00    0.88948   0.01 
   0   7   5 o  135.320    45.397     180.00   0.88681   0.20 
   3   5   5 o  125.272    39.294     180.00   0.88681   0.19 
   5   3   5 o  34.903     10.800     180.00   0.88681   0.05 
   8   2   0 o  524.637    214.227     0.00    0.88537   0.42 
   2   8   0 o  1363.334   541.270     0.00    0.88537   1.12 
   0   4   7 o  67.503     20.612     180.00   0.88503   0.10 
   3   7   2 o  52.769      5.303      0.00    0.88245   0.09 
   7   3   2 o  179.388    20.379     180.00   0.88245   0.29 
   6   3   4 o   2.858      0.710     180.00   0.87898   0.01 
   3   6   4 o  67.150     20.888      0.00    0.87898   0.11 
   2   8   1 o  541.960    274.462     0.00    0.87814   0.91 
   8   2   1 o  597.705    301.999     0.00    0.87814   1.00 
   1   8   3 o  79.538     40.279      0.00    0.87756   0.13 
   8   1   3 o  114.481    57.246     180.00   0.87756   0.19 
   0   6   6 o  772.477    545.326     0.00    0.87498   1.31 
   0   8   4 o  1028.645   857.858     0.00    0.87387   1.80 
   0   9   2 o  345.583    170.540     0.00    0.87220   0.60 
   6   2   5 o  158.695    62.524     180.00   0.87134   0.26 
   2   6   5 o  37.125     15.287      0.00    0.87134   0.06 
   3   4   6 o  15.379      9.694     180.00   0.86994   0.03 
   4   3   6 o  425.078    301.805    180.00   0.86994   0.72 
   2   3   7 o  722.014    566.644    180.00   0.86965   1.22 
   3   2   7 o  371.870    290.181    180.00   0.86965   0.64 
_reflns_number_total                   309
_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              0.870
_reflns_d_resolution_low               8.115
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
