data_APS-21_publ

_pd_block_id
  2010-01-22T09:49|APS-21|Matthias_Gottschalk|STOE_Stadi_P

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2010-01-22T09:49
_audit_author_name                     "Matthias Gottschalk"
_audit_update_record
; 2010-01-22T09:49  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         1.02
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology      ?

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

_exptl_crystal_F_000               ?
_exptl_crystal_density_diffrn      ?
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?

_cell_measurement_temperature     ?

_cell_special_details
; ?
;

_geom_special_details             ?

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

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

# 8. Phase information from GSAS

_pd_phase_name
    "from /Users/matthias/Samples/Strukturen/cif/Apatit(F,Cl).cif"
_cell_length_a                         9.40050(7)
_cell_length_b                         9.4005
_cell_length_c                         6.87613(6)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           526.232(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       0.00040(34)  1.0        Uiso   0.0266(6)     4
Ca
Ca2    -0.00659(22)  0.24401(18)  0.25         1.0        Uiso   0.0284(5)     6
P 
P1      0.36846(24)  0.39922(24)  0.25         1.0        Uiso   0.0261(6)     6
O 
O1      0.4843(5)    0.3274(5)    0.25         1.0        Uiso   0.0193(13)    6
O 
O2      0.4693(5)    0.5900(5)    0.25         1.0        Uiso   0.0274(14)    6
O 
O3      0.2560(4)    0.34116(33)  0.0703(4)    1.0        Uiso   0.0223(10)   12
F 
F1      0.0          0.0          0.25         0.902(10)  Uiso   0.0368(34)    2
Cl
Cl1     0.0          0.0          0.334(8)     0.049(5)   Uiso   0.025         4
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ca5 Cl0.10 F0.90 O12 P3"
_chemical_formula_weight               505.91
_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               3.444(5)  .     -2_664  N
  Ca1       Ca1               3.433(5)  .     -2_665  N
  Ca1       Ca2             3.9574(17)  .      1_655  N
  Ca1       Ca2             4.0326(17)  .      2_654  N
  Ca1       Ca2             3.9583(17)  .      3_665  N
  Ca1       Ca2             4.0331(17)  .      4_664  N
  Ca1       Ca2             3.9580(17)  .      5_555  N
  Ca1       Ca2             4.0334(17)  .      6_554  N
  Ca1       P1              3.5954(19)  .      1_555  N
  Ca1       P1              3.1972(19)  .      2_654  N
  Ca1       P1              3.5946(19)  .      3_655  N
  Ca1       P1              3.1980(19)  .      4_664  N
  Ca1       P1              3.5949(19)  .      5_665  N
  Ca1       P1              3.1975(19)  .      6_554  N
  Ca1       O1              2.4068(30)  .      1_555  N
  Ca1       O1              2.4062(30)  .      3_655  N
  Ca1       O1              2.4065(30)  .      5_665  N
  Ca1       O2              2.4571(33)  .      2_654  N
  Ca1       O2              2.4577(33)  .      4_664  N
  Ca1       O2              2.4570(33)  .      6_554  N
  Ca1       O3              2.8118(27)  .     -1_665  N
  Ca1       O3              2.8115(27)  .     -3_555  N
  Ca1       O3              2.8109(27)  .     -5_655  N
  Ca2       Ca1             3.9574(17)  .      1_455  N
  Ca2       Ca1             4.0334(17)  .      2_555  N
  Ca2       Ca1             4.0331(17)  .     -1_665  N
  Ca2       Ca1             3.9583(17)  .     -2_565  N
  Ca2       Ca2              4.1506(8)  .      2_554  N
  Ca2       Ca2              4.1506(8)  .      2_555  N
  Ca2       Ca2             4.0276(23)  .      3_555  N
  Ca2       Ca2             4.0276(23)  .      5_555  N
  Ca2       Ca2              4.1506(8)  .      6_554  N
  Ca2       Ca2              4.1506(8)  .      6_555  N
  Ca2       P1              3.0684(27)  .      1_555  N
  Ca2       P1              3.2805(26)  .      3_555  N
  Ca2       P1              3.4808(25)  .      5_565  N
  Ca2       O1                2.702(4)  .      3_555  N
  Ca2       O2                2.339(4)  .      5_565  N
  Ca2       O3              2.4901(33)  .      1_555  N
  Ca2       O3              2.3436(26)  .      2_555  N
  Ca2       O3              2.4901(33)  .     -4_555  N
  Ca2       O3              2.3436(26)  .     -5_555  N
  Ca2       F1              2.3254(14)  .      1_555  N
  Ca2       Cl1              2.397(13)  .      1_555  N
  Ca2       Cl1                3.68(4)  .      2_554  N
  Ca2       Cl1                3.68(4)  .     -1_556  N
  Ca2       Cl1              2.397(13)  .     -2_555  N
  P1        Ca1             3.5954(19)  .      1_555  N
  P1        Ca1             3.1975(19)  .      2_555  N
  P1        Ca1             3.1980(19)  .     -1_665  N
  P1        Ca1             3.5946(19)  .     -2_665  N
  P1        Ca2             3.0684(27)  .      1_555  N
  P1        Ca2             3.4808(25)  .      3_665  N
  P1        Ca2             3.2805(26)  .      5_555  N
  P1        O1                1.542(4)  .      1_555  N
  P1        O2                1.554(4)  .      1_555  N
  P1        O3              1.5377(27)  .      1_555  N
  P1        O3              1.5377(27)  .     -4_555  N
  O1        Ca1             2.4068(30)  .      1_555  N
  O1        Ca1             2.4062(30)  .     -2_665  N
  O1        Ca2               2.702(4)  .      5_555  N
  O1        P1                1.542(4)  .      1_555  N
  O2        Ca1             2.4570(33)  .      2_555  N
  O2        Ca1             2.4577(33)  .     -1_665  N
  O2        Ca2               2.339(4)  .      3_665  N
  O2        P1                1.554(4)  .      1_555  N
  O3        Ca1             2.8118(27)  .     -1_665  N
  O3        Ca2             2.4901(33)  .      1_555  N
  O3        Ca2             2.3436(26)  .      6_554  N
  O3        P1              1.5377(27)  .      1_555  N
  F1        Ca2             2.3254(14)  .      1_555  N
  F1        Ca2             2.3254(14)  .      3_555  N
  F1        Ca2             2.3254(14)  .      5_555  N
  F1        Cl1                0.58(5)  .      1_555  N
  F1        Cl1                2.86(5)  .      2_554  N
  F1        Cl1                2.86(5)  .     -1_556  N
  F1        Cl1                0.58(5)  .     -2_555  N
  Cl1       Ca2              2.397(13)  .      1_555  N
  Cl1       Ca2                3.68(4)  .      2_555  N
  Cl1       Ca2              2.397(13)  .      3_555  N
  Cl1       Ca2                3.68(4)  .      4_555  N
  Cl1       Ca2              2.397(13)  .      5_555  N
  Cl1       Ca2                3.68(4)  .      6_555  N
  Cl1       F1                 0.58(5)  .      1_555  N
  Cl1       F1                 2.86(5)  .      2_555  N
  Cl1       Cl1               2.28(11)  .     -1_556  N
  Cl1       Cl1               1.16(11)  .     -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                57.43(4)     -2_664  .      2_654  N
  Ca1       Ca1       P1                57.42(4)     -2_664  .      4_664  N
  Ca1       Ca1       P1                57.41(4)     -2_664  .      6_554  N
  Ca1       Ca1       O1               135.47(7)     -2_665  .      1_555  N
  Ca1       Ca1       O1               135.51(8)     -2_665  .      3_655  N
  Ca1       Ca1       O1               135.50(8)     -2_665  .      5_665  N
  Ca1       Ca1       O2                45.53(9)     -2_665  .      2_654  N
  Ca1       Ca1       O2                45.51(9)     -2_665  .      4_664  N
  Ca1       Ca1       O2                45.52(9)     -2_665  .      6_554  N
  Ca1       Ca1       O3                80.04(7)     -2_665  .     -1_665  N
  Ca1       Ca1       O3                80.03(7)     -2_665  .     -3_555  N
  Ca1       Ca1       O3                80.05(7)     -2_665  .     -5_655  N
  Ca1       Ca1       P1               122.60(4)     -2_665  .      2_654  N
  Ca1       Ca1       P1               122.56(4)     -2_665  .      4_664  N
  Ca1       Ca1       P1               122.57(4)     -2_665  .      6_554  N
  Ca1       Ca1       O1                44.50(7)     -2_666  .      1_555  N
  Ca1       Ca1       O1                44.50(8)     -2_666  .      3_655  N
  Ca1       Ca1       O1                44.51(8)     -2_666  .      5_665  N
  Ca1       Ca1       O2               134.50(9)     -2_666  .      2_654  N
  Ca1       Ca1       O2               134.46(9)     -2_666  .      4_664  N
  Ca1       Ca1       O2               134.49(9)     -2_666  .      6_554  N
  Ca1       Ca1       O3                99.95(7)     -2_666  .     -1_665  N
  Ca1       Ca1       O3                99.95(7)     -2_666  .     -3_555  N
  Ca1       Ca1       O3                99.98(7)     -2_666  .     -5_655  N
  P1        Ca1       P1                93.73(6)      2_654  .      4_664  N
  P1        Ca1       P1                93.74(6)      2_654  .      6_554  N
  P1        Ca1       O1              166.64(11)      2_654  .      1_555  N
  P1        Ca1       O1                97.45(8)      2_654  .      3_655  N
  P1        Ca1       O1                92.86(8)      2_654  .      5_665  N
  P1        Ca1       O2                28.21(9)      2_654  .      2_654  N
  P1        Ca1       O2               99.13(11)      2_654  .      4_664  N
  P1        Ca1       O2               65.85(10)      2_654  .      6_554  N
  P1        Ca1       O3                93.55(8)      2_654  .     -1_665  N
  P1        Ca1       O3               122.38(9)      2_654  .     -3_555  N
  P1        Ca1       O3                28.75(6)      2_654  .     -5_655  N
  P1        Ca1       P1                93.73(6)      4_664  .      6_554  N
  P1        Ca1       O1                92.84(8)      4_664  .      1_555  N
  P1        Ca1       O1              166.62(11)      4_664  .      3_655  N
  P1        Ca1       O1                97.42(8)      4_664  .      5_665  N
  P1        Ca1       O2               65.84(10)      4_664  .      2_654  N
  P1        Ca1       O2                28.20(9)      4_664  .      4_664  N
  P1        Ca1       O2               99.12(11)      4_664  .      6_554  N
  P1        Ca1       O3                28.74(6)      4_664  .     -1_665  N
  P1        Ca1       O3                93.54(8)      4_664  .     -3_555  N
  P1        Ca1       O3               122.38(9)      4_664  .     -5_655  N
  P1        Ca1       O1                97.43(8)      6_554  .      1_555  N
  P1        Ca1       O1                92.86(8)      6_554  .      3_655  N
  P1        Ca1       O1              166.64(11)      6_554  .      5_665  N
  P1        Ca1       O2               99.13(11)      6_554  .      2_654  N
  P1        Ca1       O2               65.84(10)      6_554  .      4_664  N
  P1        Ca1       O2                28.21(9)      6_554  .      6_554  N
  P1        Ca1       O3               122.36(9)      6_554  .     -1_665  N
  P1        Ca1       O3                28.74(6)      6_554  .     -3_555  N
  P1        Ca1       O3                93.56(8)      6_554  .     -5_655  N
  O1        Ca1       O1               74.75(12)      1_555  .      3_655  N
  O1        Ca1       O1               74.75(12)      1_555  .      5_665  N
  O1        Ca1       O2              153.68(13)      1_555  .      2_654  N
  O1        Ca1       O2                92.14(9)      1_555  .      4_664  N
  O1        Ca1       O2              124.40(12)      1_555  .      6_554  N
  O1        Ca1       O3               86.66(11)      1_555  .     -1_665  N
  O1        Ca1       O3               68.72(10)      1_555  .     -3_555  N
  O1        Ca1       O3              142.29(12)      1_555  .     -5_655  N
  O1        Ca1       O1               74.76(12)      3_655  .      5_665  N
  O1        Ca1       O2              124.43(12)      3_655  .      2_654  N
  O1        Ca1       O2              153.69(13)      3_655  .      4_664  N
  O1        Ca1       O2                92.17(9)      3_655  .      6_554  N
  O1        Ca1       O3              142.27(12)      3_655  .     -1_665  N
  O1        Ca1       O3               86.67(11)      3_655  .     -3_555  N
  O1        Ca1       O3               68.74(10)      3_655  .     -5_655  N
  O1        Ca1       O2                92.16(9)      5_665  .      2_654  N
  O1        Ca1       O2              124.39(12)      5_665  .      4_664  N
  O1        Ca1       O2              153.72(13)      5_665  .      6_554  N
  O1        Ca1       O3               68.72(10)      5_665  .     -1_665  N
  O1        Ca1       O3              142.26(12)      5_665  .     -3_555  N
  O1        Ca1       O3               86.68(11)      5_665  .     -5_655  N
  O2        Ca1       O2               76.32(13)      2_654  .      4_664  N
  O2        Ca1       O2               76.33(13)      2_654  .      6_554  N
  O2        Ca1       O3               67.19(12)      2_654  .     -1_665  N
  O2        Ca1       O3              125.11(12)      2_654  .     -3_555  N
  O2        Ca1       O3               56.56(10)      2_654  .     -5_655  N
  O2        Ca1       O2               76.32(13)      4_664  .      6_554  N
  O2        Ca1       O3               56.54(10)      4_664  .     -1_665  N
  O2        Ca1       O3               67.19(12)      4_664  .     -3_555  N
  O2        Ca1       O3              125.12(12)      4_664  .     -5_655  N
  O2        Ca1       O3              125.11(12)      6_554  .     -1_665  N
  O2        Ca1       O3               56.55(10)      6_554  .     -3_555  N
  O2        Ca1       O3               67.21(12)      6_554  .     -5_655  N
  O3        Ca1       O3               117.06(4)     -1_665  .     -3_555  N
  O3        Ca1       O3               117.08(4)     -1_665  .     -5_655  N
  O3        Ca1       O3               117.09(4)     -3_555  .     -5_655  N
  P1        Ca2       O1              170.90(10)      1_555  .      3_555  N
  P1        Ca2       O2               69.38(12)      1_555  .      5_565  N
  P1        Ca2       O3                29.87(6)      1_555  .      1_555  N
  P1        Ca2       O3               106.97(8)      1_555  .      2_555  N
  P1        Ca2       O3                29.87(6)      1_555  .     -4_556  N
  P1        Ca2       O3               106.97(8)      1_555  .     -5_555  N
  P1        Ca2       F1                83.00(6)      1_555  .      1_555  N
  P1        Ca2       Cl1               83.21(7)      1_555  .      1_555  N
  P1        Ca2       Cl1               83.21(7)      1_555  .     -2_556  N
  O1        Ca2       O2              101.51(15)      3_555  .      5_565  N
  O1        Ca2       O3               149.66(6)      3_555  .      1_555  N
  O1        Ca2       O3                71.56(7)      3_555  .      2_555  N
  O1        Ca2       O3               149.66(6)      3_555  .     -4_556  N
  O1        Ca2       O3                71.56(7)      3_555  .     -5_555  N
  O1        Ca2       F1              106.10(11)      3_555  .      1_555  N
  O1        Ca2       Cl1             105.61(13)      3_555  .      1_555  N
  O1        Ca2       Cl1             105.61(13)      3_555  .     -2_556  N
  O2        Ca2       O3               74.64(11)      5_565  .      1_555  N
  O2        Ca2       O3                86.35(9)      5_565  .      2_555  N
  O2        Ca2       O3               74.64(11)      5_565  .     -4_556  N
  O2        Ca2       O3                86.35(9)      5_565  .     -5_555  N
  O2        Ca2       F1              152.38(13)      5_565  .      1_555  N
  O2        Ca2       Cl1               149.3(5)      5_565  .      1_555  N
  O2        Ca2       Cl1               149.3(5)      5_565  .     -2_556  N
  O3        Ca2       O3              136.64(12)      1_555  .      2_555  N
  O3        Ca2       O3               59.50(13)      1_555  .     -4_556  N
  O3        Ca2       O3                78.14(5)      1_555  .     -5_555  N
  O3        Ca2       F1                81.45(7)      1_555  .      1_555  N
  O3        Ca2       Cl1                88.6(7)      1_555  .      1_555  N
  O3        Ca2       Cl1                74.7(6)      1_555  .     -2_556  N
  O3        Ca2       O3                78.14(5)      2_555  .     -4_556  N
  O3        Ca2       O3              140.04(15)      2_555  .     -5_555  N
  O3        Ca2       F1               102.24(9)      2_555  .      1_555  N
  O3        Ca2       Cl1               88.8(12)      2_555  .      1_555  N
  O3        Ca2       Cl1              115.7(12)      2_555  .     -2_556  N
  O3        Ca2       O3              136.64(12)     -4_556  .     -5_555  N
  O3        Ca2       F1                81.45(7)     -4_556  .      1_555  N
  O3        Ca2       Cl1                74.7(6)     -4_556  .      1_555  N
  O3        Ca2       Cl1                88.6(7)     -4_556  .     -2_556  N
  O3        Ca2       F1               102.24(9)     -5_555  .      1_555  N
  O3        Ca2       Cl1              115.7(12)     -5_555  .      1_555  N
  O3        Ca2       Cl1               88.8(12)     -5_555  .     -2_556  N
  F1        Ca2       Cl1               14.0(13)      1_555  .      1_555  N
  F1        Ca2       Cl1               14.0(13)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1               28.0(25)      1_555  .     -2_556  N
  Ca1       P1        Ca1               65.15(9)      2_555  .     -1_665  N
  Ca1       P1        Ca2               80.11(5)      2_555  .      1_555  N
  Ca1       P1        O1              135.84(12)      2_555  .      1_555  N
  Ca1       P1        O2               48.37(13)      2_555  .      1_555  N
  Ca1       P1        O3              112.89(16)      2_555  .      1_555  N
  Ca1       P1        O3               61.55(12)      2_555  .     -4_556  N
  Ca1       P1        Ca2               80.10(5)     -1_665  .      1_555  N
  Ca1       P1        O1              135.85(12)     -1_665  .      1_555  N
  Ca1       P1        O2               48.37(13)     -1_665  .      1_555  N
  Ca1       P1        O3               61.55(12)     -1_665  .      1_555  N
  Ca1       P1        O3              112.88(16)     -1_665  .     -4_556  N
  Ca2       P1        O1              133.41(18)      1_555  .      1_555  N
  Ca2       P1        O2              116.20(21)      1_555  .      1_555  N
  Ca2       P1        O3               53.76(13)      1_555  .      1_555  N
  Ca2       P1        O3               53.76(13)      1_555  .     -4_556  N
  O1        P1        O2              110.39(26)      1_555  .      1_555  N
  O1        P1        O3              110.81(17)      1_555  .      1_555  N
  O1        P1        O3              110.81(17)      1_555  .     -4_556  N
  O2        P1        O3              108.90(16)      1_555  .      1_555  N
  O2        P1        O3              108.90(16)      1_555  .     -4_556  N
  O3        P1        O3              106.93(27)      1_555  .     -4_556  N
  Ca1       O1        Ca1              90.99(15)      1_555  .     -2_665  N
  Ca1       O1        Ca2             101.42(11)      1_555  .      5_555  N
  Ca1       O1        P1              129.86(11)      1_555  .      1_555  N
  Ca1       O1        Ca2             101.42(11)     -2_665  .      5_555  N
  Ca1       O1        P1              129.85(11)     -2_665  .      1_555  N
  Ca2       O1        P1               97.49(20)      5_555  .      1_555  N
  Ca1       O2        Ca1              88.96(17)      2_555  .     -1_665  N
  Ca1       O2        Ca2             114.42(12)      2_555  .      3_665  N
  Ca1       O2        P1              103.43(17)      2_555  .      1_555  N
  Ca1       O2        Ca2             114.44(12)     -1_665  .      3_665  N
  Ca1       O2        P1              103.42(17)     -1_665  .      1_555  N
  Ca2       O2        P1              125.58(26)      3_665  .      1_555  N
  Ca1       O3        Ca2               98.87(9)     -1_665  .      1_555  N
  Ca1       O3        Ca2              99.91(11)     -1_665  .      6_554  N
  Ca1       O3        P1               89.71(14)     -1_665  .      1_555  N
  Ca2       O3        Ca2             118.30(14)      1_555  .      6_554  N
  Ca2       O3        P1               96.37(15)      1_555  .      1_555  N
  Ca2       O3        P1              141.61(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              114.3(10)      1_555  .      3_555  N
  Ca2       Cl1       Ca2              114.3(10)      1_555  .      5_555  N
  Ca2       Cl1       F1                76.0(13)      1_555  .      1_555  N
  Ca2       Cl1       Cl1              104.0(13)      1_555  .     -1_556  N
  Ca2       Cl1       Cl1               76.0(13)      1_555  .     -2_556  N
  Ca2       Cl1       Ca2              114.3(10)      3_555  .      5_555  N
  Ca2       Cl1       F1                76.0(13)      3_555  .      1_555  N
  Ca2       Cl1       Cl1              104.0(13)      3_555  .     -1_556  N
  Ca2       Cl1       Cl1               76.0(13)      3_555  .     -2_556  N
  Ca2       Cl1       F1                76.0(13)      5_555  .      1_555  N
  Ca2       Cl1       Cl1              104.0(13)      5_555  .     -1_556  N
  Ca2       Cl1       Cl1               76.0(13)      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          1.805    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         0.195    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              0.0644
_pd_proc_ls_prof_wR_factor             0.0887
_pd_proc_ls_prof_wR_expected           0.0869
_refine_ls_R_Fsqd_factor               0.09777

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  4 terms.
 Shifted Chebyshev function of 1st kind
      1:    98.2872     2:   -101.436     3:    49.1560     4:   -17.3863    
;

_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)   =   39.613 #2(GV)   =  -35.770 #3(GW)   =   27.744
 #4(LX)   =    1.862 #5(LY)   =    2.468 #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                 2010-01-22T09:49:15
_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              4.99573
_pd_proc_2theta_range_max              124.98573
_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
  640.0     0.0         308.25732   .
  716.0     0.0         308.16867   .
  674.0     0.0         308.08005   .
  683.0     0.0         307.99146   .
  671.0     0.0         307.90286   .
  654.0     0.0         307.81430   .
  651.0     0.0         307.72574   .
  670.0     0.0         307.63724   .
  695.0     0.0         307.54874   .
  656.0     0.0         307.46021   .
  693.0     0.0         307.37177   .
  641.0     0.0         307.28333   .
  686.0     0.0         307.19492   .
  628.0     0.0         307.10648   .
  640.0     0.0         307.01810   .
  666.0     0.0         306.92972   .
  703.0     0.0         306.84140   .
  667.0     0.0         306.75305   .
  637.0     0.0         306.66473   .
  622.0     0.0         306.57645   .
  708.0     0.0         306.48819   .
  697.0     0.0         306.39993   .
  657.0     0.0         306.31171   .
  644.0     0.0         306.22351   .
  661.0     0.0         306.13528   .
  664.0     0.0         306.04712   .
  604.0     0.0         305.95898   .
  698.0     0.0         305.87085   .
  676.0     0.0         305.78271   .
  642.0     0.0         305.69461   .
  641.0     0.0         305.60657   .
  669.0     0.0         305.51852   .
  673.0     0.0         305.43045   .
  710.0     0.0         305.34247   .
  652.0     0.0         305.25446   .
  629.0     0.0         305.16647   .
  659.0     0.0         305.07852   .
  636.0     0.0         304.99060   .
  648.0     0.0         304.90271   .
  647.0     0.0         304.81479   .
  667.0     0.0         304.72690   .
  670.0     0.0         304.63904   .
  660.0     0.0         304.55118   .
  687.0     0.0         304.46338   .
  675.0     0.0         304.37558   .
  643.0     0.0         304.28781   .
  662.0     0.0         304.20004   .
  698.0     0.0         304.11230   .
  664.0     0.0         304.02460   .
  701.0     0.0         303.93689   .
  675.0     0.0         303.84918   .
  687.0     0.0         303.76154   .
  659.0     0.0         303.67389   .
  659.0     0.0         303.58627   .
  674.0     0.0         303.49866   .
  647.0     0.0         303.41107   .
  663.0     0.0         303.32355   .
  658.0     0.0         303.23596   .
  671.0     0.0         303.14844   .
  678.0     0.0         303.06094   .
  640.0     0.0         302.97345   .
  651.0     0.0         302.88596   .
  656.0     0.0         302.79855   .
  671.0     0.0         302.71112   .
  634.0     0.0         302.62372   .
  693.0     0.0         302.53632   .
  673.0     0.0         302.44894   .
  656.0     0.0         302.36160   .
  709.0     0.0         302.27426   .
  660.0     0.0         302.18692   .
  671.0     0.0         302.09967   .
  679.0     0.0         302.01242   .
  644.0     0.0         301.92514   .
  643.0     0.0         301.83792   .
  669.0     0.0         301.75070   .
  670.0     0.0         301.66351   .
  659.0     0.0         301.57629   .
  612.0     0.0         301.48917   .
  644.0     0.0         301.40204   .
  613.0     0.0         301.31494   .
  685.0     0.0         301.22781   .
  667.0     0.0         301.14078   .
  638.0     0.0         301.05371   .
  644.0     0.0         300.96664   .
  665.0     0.0         300.87964   .
  612.0     0.0         300.79263   .
  669.0     0.0         300.70569   .
  682.0     0.0         300.61868   .
  692.0     0.0         300.53177   .
  622.0     0.0         300.44485   .
  628.0     0.0         300.35797   .
  675.0     0.0         300.27106   .
  627.0     0.0         300.18417   .
  676.0     0.0         300.09735   .
  647.0     0.0         300.01056   .
  629.0     0.0         299.92374   .
  674.0     0.0         299.83694   .
  640.0     0.0         299.75018   .
  693.0     0.0         299.66342   .
  662.0     0.0         299.57669   .
  634.0     0.0         299.49002   .
  672.0     0.0         299.40332   .
  642.0     0.0         299.31662   .
  663.0     0.0         299.23001   .
  642.0     0.0         299.14337   .
  628.0     0.0         299.05676   .
  655.0     0.0         298.97015   .
  643.0     0.0         298.88361   .
  646.0     0.0         298.79706   .
  625.0     0.0         298.71051   .
  628.0     0.0         298.62399   .
  609.0     0.0         298.53751   .
  634.0     0.0         298.45105   .
  689.0     0.0         298.36459   .
  636.0     0.0         298.27817   .
  619.0     0.0         298.19177   .
  640.0     0.0         298.10535   .
  629.0     0.0         298.01895   .
  610.0     0.0         297.93259   .
  625.0     0.0         297.84628   .
  642.0     0.0         297.75998   .
  636.0     0.0         297.67365   .
  622.0     0.0         297.58737   .
  613.0     0.0         297.50110   .
  590.0     0.0         297.41486   .
  656.0     0.0         297.32864   .
  651.0     0.0         297.24246   .
  639.0     0.0         297.15628   .
  620.0     0.0         297.07010   .
  597.0     0.0         296.98398   .
  643.0     0.0         296.89786   .
  641.0     0.0         296.81177   .
  606.0     0.0         296.72565   .
  600.0     0.0         296.63959   .
  595.0     0.0         296.55359   .
  620.0     0.0         296.46750   .
  614.0     0.0         296.38150   .
  648.0     0.0         296.29553   .
  677.0     0.0         296.20956   .
  613.0     0.0         296.12360   .
  599.0     0.0         296.03766   .
  598.0     0.0         295.95178   .
  629.0     0.0         295.86588   .
  618.0     0.0         295.77997   .
  613.0     0.0         295.69415   .
  653.0     0.0         295.60834   .
  643.0     0.0         295.52252   .
  581.0     0.0         295.43671   .
  587.0     0.0         295.35092   .
  603.0     0.0         295.26517   .
  620.0     0.0         295.17941   .
  618.0     0.0         295.09372   .
  652.0     0.0         295.00806   .
  642.0     0.0         294.92236   .
  580.0     0.0         294.83667   .
  626.0     0.0         294.75104   .
  632.0     0.0         294.66544   .
  569.0     0.0         294.57986   .
  589.0     0.0         294.49423   .
  594.0     0.0         294.40869   .
  619.0     0.0         294.32315   .
  627.0     0.0         294.23761   .
  625.0     0.0         294.15210   .
  631.0     0.0         294.06662   .
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  1292.0    0.000774    124.49015   1221.74524
  1195.0    0.000837    124.44949   1163.10303
  1130.0    0.000885    124.40884   1070.47034
  1050.0    0.000952    124.36819   955.61487
  873.0     0.001145    124.32758   830.42883
  731.0     0.001368    124.28700   705.22980
  601.0     0.001664    124.24639   588.00458
  467.0     0.002141    124.20583   484.15402
  386.0     0.002591    124.16525   396.55896
  304.0     0.003289    124.12470   325.90689
  237.0     0.00422     124.08415   271.21161
  187.0     0.00535     124.04364   230.41652
  166.0     0.00602     124.00311   200.96738
  179.0     0.00559     123.96262   180.26959
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  149.0     0.00671     123.88166   156.22163
  142.0     0.00704     123.84122   149.49780
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  154.0     0.00649     123.55837   132.18120
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  144.0     0.00694     123.35673   127.54658
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  98.0      0.01020     121.04185   116.07575
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  106.0     0.00943     120.41103   114.53102
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  112.0     0.00893     119.82269   115.01553
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  107.0     0.00935     119.58817   116.24071
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  115.0     0.00870     119.43208   119.67549
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  143.0     0.00699     119.31516   129.03334
  135.0     0.00741     119.27621   135.03194
  153.0     0.00654     119.23728   143.12001
  166.0     0.00602     119.19834   153.62315
  163.0     0.00613     119.15943   166.71213
  191.0     0.00524     119.12052   182.31013
  200.0     0.00500     119.08166   200.01122
  246.0     0.00407     119.04276   219.02629
  270.0     0.00370     119.00392   238.16826
  307.0     0.003257    118.96507   255.88432
  299.0     0.003344    118.92623   270.36160
  293.0     0.003413    118.88743   279.77310
  280.0     0.00357     118.84860   282.71497
  293.0     0.003413    118.80981   278.70209
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  34.0      0.02941     31.04710    31.67303
  33.0      0.03030     31.03801    31.65573
  30.0      0.03333     31.02891    31.64076
  34.0      0.02941     31.01981    31.61994
  47.0      0.02128     31.01070    31.60902
  38.0      0.02632     31.00159    31.59975
  38.0      0.02632     30.99247    31.59201
  37.0      0.02703     30.98335    31.58565
  40.0      0.02500     30.97421    31.57943
  29.0      0.03448     30.96507    31.57557
  38.0      0.02632     30.95593    31.57285
  29.0      0.03448     30.94678    31.57124
  44.0      0.02273     30.93763    31.57070
  42.0      0.02381     30.92846    31.57122
  28.0      0.0357      30.91929    31.57282
  37.0      0.02703     30.91012    31.57552
  36.0      0.02778     30.90094    31.57936
  33.0      0.03030     30.89175    31.58441
  43.0      0.02326     30.88256    31.59074
  28.0      0.0357      30.87336    31.59845
  33.0      0.03030     30.86415    31.60769
  29.0      0.03448     30.85494    31.61859
  37.0      0.02703     30.84573    31.63140
  41.0      0.02439     30.83650    31.64632
  31.0      0.03226     30.82726    31.66371
  30.0      0.03333     30.81803    31.68395
  33.0      0.03030     30.80879    31.70749
  35.0      0.02857     30.79954    31.73492
  32.0      0.03125     30.79028    31.76696
  33.0      0.03030     30.78102    31.80445
  31.0      0.03226     30.77176    31.84839
  31.0      0.03226     30.76248    31.90002
  30.0      0.03333     30.75320    31.96077
  32.0      0.03125     30.74392    32.03230
  47.0      0.02128     30.73462    32.11656
  31.0      0.03226     30.72532    32.21579
  27.0      0.0370      30.71602    32.33255
  50.0      0.02000     30.70671    32.46964
  30.0      0.03333     30.69739    32.63028
  35.0      0.02857     30.68806    32.81791
  42.0      0.02381     30.67874    33.03629
  39.0      0.02564     30.66940    33.28940
  35.0      0.02857     30.66006    33.58142
  37.0      0.02703     30.65071    33.91663
  32.0      0.03125     30.64136    34.29930
  42.0      0.02381     30.63199    34.73362
  43.0      0.02326     30.62263    35.22355
  44.0      0.02273     30.61326    35.77265
  23.0      0.0435      30.60388    36.38393
  29.0      0.03448     30.59449    37.05975
  29.0      0.03448     30.58510    37.80149
  42.0      0.02381     30.57570    38.60955
  34.0      0.02941     30.56629    39.48305
  36.0      0.02778     30.55688    40.41975
  41.0      0.02439     30.54747    41.41590
  32.0      0.03125     30.53805    42.46603
  41.0      0.02439     30.52861    43.56297
  47.0      0.02128     30.51918    44.69764
  34.0      0.02941     30.50974    45.85910
  43.0      0.02326     30.50029    47.03441
  49.0      0.02041     30.49083    48.20872
  55.0      0.01818     30.48138    49.36535
  59.0      0.01695     30.47191    50.48593
  51.0      0.01961     30.46243    51.55081
  50.0      0.02000     30.45295    52.53960
  57.0      0.01754     30.44347    53.43190
  62.0      0.01613     30.43398    54.20823
  62.0      0.01613     30.42447    54.85120
  57.0      0.01754     30.41498    55.34642
  62.0      0.01613     30.40546    55.68365
  59.0      0.01695     30.39594    55.85735
  75.0      0.01333     30.38642    55.86702
  65.0      0.01538     30.37689    55.71732
  51.0      0.01961     30.36735    55.41747
  58.0      0.01724     30.35781    54.98057
  42.0      0.02381     30.34826    54.42202
  53.0      0.01887     30.33871    53.76148
  45.0      0.02222     30.32915    53.01929
  42.0      0.02381     30.31957    52.20974
  49.0      0.02041     30.31001    51.35287
  49.0      0.02041     30.30042    50.46494
  46.0      0.02174     30.29083    49.56020
  36.0      0.02778     30.28125    48.65068
  39.0      0.02564     30.27164    47.74609
  39.0      0.02564     30.26204    46.85386
  49.0      0.02041     30.25242    45.97870
  40.0      0.02500     30.24281    45.12521
  34.0      0.02941     30.23318    44.29467
  37.0      0.02703     30.22355    43.48786
  43.0      0.02326     30.21391    42.70490
  48.0      0.02083     30.20427    41.94566
  35.0      0.02857     30.19462    41.21012
  44.0      0.02273     30.18496    40.49853
  31.0      0.03226     30.17530    39.81152
  40.0      0.02500     30.16564    39.14997
  41.0      0.02439     30.15596    38.51494
  40.0      0.02500     30.14627    37.90751
  33.0      0.03030     30.13659    37.32861
  37.0      0.02703     30.12690    36.77895
  35.0      0.02857     30.11719    36.25901
  38.0      0.02632     30.10749    35.76896
  32.0      0.03125     30.09777    35.30875
  29.0      0.03448     30.08805    34.87814
  36.0      0.02778     30.07833    34.47671
  44.0      0.02273     30.06860    34.10389
  25.0      0.0400      30.05886    33.75899
  48.0      0.02083     30.04911    33.44125
  31.0      0.03226     30.03936    33.14978
  46.0      0.02174     30.02960    32.88365
  35.0      0.02857     30.01984    32.64183
  34.0      0.02941     30.01006    32.42327
  39.0      0.02564     30.00029    32.22685
  36.0      0.02778     29.99051    32.05143
  35.0      0.02857     29.98071    31.89583
  40.0      0.02500     29.97092    31.75891
  34.0      0.02941     29.96112    31.63949
  33.0      0.03030     29.95131    31.53644
  34.0      0.02941     29.94149    31.44869
  33.0      0.03030     29.93168    31.37518
  34.0      0.02941     29.92185    31.31493
  31.0      0.03226     29.91201    31.26701
  40.0      0.02500     29.90216    31.23055
  27.0      0.0370      29.89232    31.20474
  36.0      0.02778     29.88247    31.18879
  40.0      0.02500     29.87260    31.18197
  45.0      0.02222     29.86274    31.18359
  36.0      0.02778     29.85287    31.19293
  39.0      0.02564     29.84299    31.20931
  41.0      0.02439     29.83310    31.23200
  35.0      0.02857     29.82321    31.26028
  27.0      0.0370      29.81331    31.29336
  38.0      0.02632     29.80340    31.33040
  37.0      0.02703     29.79350    31.37054
  50.0      0.02000     29.78358    31.41280
  40.0      0.02500     29.77365    31.45614
  43.0      0.02326     29.76372    31.49947
  39.0      0.02564     29.75379    31.54161
  43.0      0.02326     29.74384    31.58128
  39.0      0.02564     29.73389    31.61721
  37.0      0.02703     29.72393    31.64811
  33.0      0.03030     29.71397    31.67270
  30.0      0.03333     29.70400    31.68982
  39.0      0.02564     29.69402    31.69853
  34.0      0.02941     29.68404    31.69811
  35.0      0.02857     29.67405    31.68818
  44.0      0.02273     29.66405    31.66873
  31.0      0.03226     29.65405    31.64011
  39.0      0.02564     29.64405    31.60301
  34.0      0.02941     29.63404    31.55841
  41.0      0.02439     29.62401    31.50746
  43.0      0.02326     29.61399    31.45148
  39.0      0.02564     29.60395    31.39180
  38.0      0.02632     29.59391    31.32980
  21.0      0.0476      29.58386    31.26682
  40.0      0.02500     29.57381    31.20415
  37.0      0.02703     29.56375    31.14302
  39.0      0.02564     29.55368    31.08461
  37.0      0.02703     29.54361    31.03005
  34.0      0.02941     29.53353    30.98042
  35.0      0.02857     29.52345    30.93674
  36.0      0.02778     29.51335    30.90005
  32.0      0.03125     29.50326    30.87133
  38.0      0.02632     29.49315    30.85155
  35.0      0.02857     29.48304    30.84169
  32.0      0.03125     29.47292    30.84274
  24.0      0.0417      29.46280    30.85569
  40.0      0.02500     29.45266    30.88154
  37.0      0.02703     29.44252    30.92131
  35.0      0.02857     29.43238    30.97604
  36.0      0.02778     29.42223    31.04673
  29.0      0.03448     29.41207    31.13441
  34.0      0.02941     29.40191    31.24005
  32.0      0.03125     29.39174    31.36457
  40.0      0.02500     29.38156    31.50881
  33.0      0.03030     29.37138    31.67347
  38.0      0.02632     29.36119    31.85915
  35.0      0.02857     29.35099    32.06620
  33.0      0.03030     29.34079    32.29482
  31.0      0.03226     29.33058    32.54492
  35.0      0.02857     29.32037    32.81618
  35.0      0.02857     29.31014    33.10792
  27.0      0.0370      29.29991    33.42926
  29.0      0.03448     29.28968    33.75889
  34.0      0.02941     29.27944    34.10514
  44.0      0.02273     29.26918    34.46606
  44.0      0.02273     29.25893    34.84658
  31.0      0.03226     29.24867    35.22961
  40.0      0.02500     29.23840    35.61937
  34.0      0.02941     29.22812    36.01257
  40.0      0.02500     29.21784    36.40572
  36.0      0.02778     29.20756    36.79516
  45.0      0.02222     29.19726    37.17720
  39.0      0.02564     29.18696    37.54847
  36.0      0.02778     29.17665    37.90605
  37.0      0.02703     29.16634    38.24783
  45.0      0.02222     29.15602    38.57282
  45.0      0.02222     29.14569    38.88142
  28.0      0.0357      29.13536    39.17546
  35.0      0.02857     29.12502    39.45814
  47.0      0.02128     29.11467    39.73385
  42.0      0.02381     29.10432    40.00776
  37.0      0.02703     29.09396    40.28537
  34.0      0.02941     29.08359    40.57206
  50.0      0.02000     29.07321    40.87267
  38.0      0.02632     29.06284    41.20824
  39.0      0.02564     29.05245    41.54741
  35.0      0.02857     29.04205    41.90154
  51.0      0.01961     29.03166    42.28453
  45.0      0.02222     29.02125    42.68760
  38.0      0.02632     29.01084    43.10719
  39.0      0.02564     29.00042    43.53898
  42.0      0.02381     28.99000    43.97647
  38.0      0.02632     28.97956    44.41222
  37.0      0.02703     28.96912    44.83775
  49.0      0.02041     28.95867    45.24554
  46.0      0.02174     28.94822    45.62238
  56.0      0.01786     28.93776    45.95993
  48.0      0.02083     28.92729    46.25914
  37.0      0.02703     28.91683    46.48768
  31.0      0.03226     28.90635    46.64689
  46.0      0.02174     28.89586    46.72779
  40.0      0.02500     28.88536    46.72258
  41.0      0.02439     28.87487    46.62531
  43.0      0.02326     28.86436    46.43230
  52.0      0.01923     28.85385    46.14283
  58.0      0.01724     28.84333    45.75920
  45.0      0.02222     28.83281    45.28680
  49.0      0.02041     28.82228    44.73368
  46.0      0.02174     28.81173    44.11000
  45.0      0.02222     28.80120    43.42732
  50.0      0.02000     28.79064    42.69790
  43.0      0.02326     28.78008    41.93407
  42.0      0.02381     28.76952    41.14628
  47.0      0.02128     28.75895    40.34869
  33.0      0.03030     28.74837    39.55004
  48.0      0.02083     28.73778    38.75949
  39.0      0.02564     28.72719    37.98503
  43.0      0.02326     28.71659    37.23353
  48.0      0.02083     28.70599    36.51076
  38.0      0.02632     28.69537    35.82136
  29.0      0.03448     28.68476    35.16893
  39.0      0.02564     28.67413    34.55611
  29.0      0.03448     28.66350    33.98459
  25.0      0.0400      28.65286    33.45525
  28.0      0.0357      28.64221    32.96817
  38.0      0.02632     28.63156    32.52280
  27.0      0.0370      28.62090    32.11798
  32.0     .            .           .
_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  277.129    268.514    180.00   8.14107  14.10 
   0   1   1 o  164.855    153.313     0.00    5.25311   6.77 
   1   1   0 o  143.826    132.823    180.00   4.70025   2.38 
   0   2   0 o  787.524    667.733    180.00   4.07054  10.00 
   1   1   1 o  461.929    410.609     0.00    3.88033  10.20 
   0   2   1 o  192.981    197.236     0.00    3.50279   3.43 
   0   0   2 o  17708.041  19432.486  180.00   3.43807  50.14 
   0   1   2 o  1326.843   1144.641   180.00   3.16722  19.48 
   2   1   0 o  174.083    172.043    180.00   3.07704   1.36 
   1   2   0 o  2906.168   2875.239   180.00   3.07704  20.64 
   2   1   1 o  3883.659   3960.496   180.00   2.80864  44.65 
   1   2   1 o  8742.883   8914.956   180.00   2.80864  100.00
   1   1   2 o  5616.744   5576.715    0.00    2.77495  62.75 
   0   3   0 o  16706.951  16921.648   0.00    2.71369  89.07 
   0   2   2 o  4075.657   3962.711   180.00   2.62656  38.81 
   0   3   1 o  776.192    659.771     0.00    2.52423   6.77 
   2   2   0 o  100.847    153.572     0.00    2.35013   0.41 
   2   1   2 o  209.288    191.539     0.00    2.29285   1.39 
   1   2   2 o  1213.805   1107.662   180.00   2.29285   8.33 
   3   1   0 o  7807.137   7683.567    0.00    2.25793  26.58 
   1   3   0 o  1987.974   1955.711   180.00   2.25793   6.94 
   2   2   1 o  511.074    507.189    180.00   2.22383   3.56 
   0   1   3 o  91.574     89.034      0.00    2.20627   0.56 
   3   1   1 o  1060.905   928.012     0.00    2.14523   6.70 
   1   3   1 o  573.850    506.482    180.00   2.14523   3.40 
   0   3   2 o  320.215    262.788     0.00    2.13010   1.85 
   1   1   3 o  1458.781   1231.690    0.00    2.06015   7.92 
   0   4   0 o  897.162    619.208     0.00    2.03527   2.51 
   0   2   3 o  1267.937   1024.054    0.00    1.99719   6.37 
   0   4   1 o  95.468     73.430      0.00    1.95157   0.51 
   2   2   2 o  8688.824   8062.114    0.00    1.94016  43.14 
   3   1   2 o  2517.319   2279.438   180.00   1.88731  11.65 
   1   3   2 o  1916.517   1736.628   180.00   1.88731   8.81 
   3   2   0 o  2366.067   2234.604   180.00   1.86769   5.41 
   2   3   0 o   3.480      2.975     180.00   1.86769   0.02 
   1   2   3 o  8006.757   7606.419    0.00    1.83814  34.67 
   2   1   3 o  3263.987   3099.657    0.00    1.83814  14.23 
   3   2   1 o  2675.288   2681.677    0.00    1.80239  11.41 
   2   3   1 o  2765.122   2771.694    0.00    1.80239  11.74 
   4   1   0 o  5062.503   4831.321    0.00    1.77653  10.49 
   1   4   0 o  4623.622   4415.893    0.00    1.77653   9.43 
   0   4   2 o  4337.957   4431.276   180.00   1.75139  17.31 
   0   3   3 o  423.911    433.661    180.00   1.75104   1.60 
   1   4   1 o  156.545    171.027     0.00    1.72005   0.60 
   4   1   1 o  93.505     102.414     0.00    1.72005   0.37 
   0   0   4 o  31108.355  34000.719   0.00    1.71903  19.15 
   0   1   4 o  233.709    236.263    180.00   1.68195   0.81 
   3   2   2 o  106.713    107.916    180.00   1.64116   0.36 
   2   3   2 o  3101.179   3135.925   180.00   1.64116  10.47 
   2   2   3 o   0.755      0.792      0.00    1.64087   0.01 
   0   5   0 o  103.863    106.500     0.00    1.62822   0.20 
   1   1   4 o  127.017    161.660     0.00    1.61445   0.40 
   3   1   3 o  569.320    626.018    180.00   1.60852   1.86 
   1   3   3 o  849.693    931.471    180.00   1.60852   2.69 
   0   5   1 o  572.066    797.204     0.00    1.58440   1.74 
   0   2   4 o   5.242     14.283     180.00   1.58361   0.05 
   1   4   2 o  121.530    131.470     0.00    1.57828   0.44 
   4   1   2 o  12.732     13.601     180.00   1.57828   0.04 
   3   3   0 o  526.213    602.918     0.00    1.56675   0.83 
   4   2   0 o  3558.536   4256.593   180.00   1.53852   5.31 
   2   4   0 o  63.497     81.156     180.00   1.53852   0.13 
   3   3   1 o  1714.301   1774.689    0.00    1.52760   5.01 
   0   4   3 o  15.077     20.126     180.00   1.52187   0.05 
   2   4   1 o  272.270    258.060    180.00   1.50140   0.74 
   4   2   1 o  1056.318   998.881    180.00   1.50140   2.98 
   2   1   4 o  1271.112   1199.634   180.00   1.50072   3.43 
   1   2   4 o  521.352    489.559    180.00   1.50072   1.52 
   0   5   2 o  4918.171   4839.125   180.00   1.47154  13.10 
   1   5   0 o  1215.754   1152.055   180.00   1.46218   1.64 
   5   1   0 o   0.467      0.153      0.00    1.46218   0.01 
   0   3   4 o  4297.623   3868.620    0.00    1.45218  10.99 
   3   2   3 o  222.035    220.766    180.00   1.44787   0.64 
   2   3   3 o  2859.035   2844.662   180.00   1.44787   7.20 
   1   5   1 o  3381.839   3133.176   180.00   1.43020   8.49 
   5   1   1 o  423.456    391.471    180.00   1.43020   1.09 
   3   3   2 o  668.473    740.636     0.00    1.42569   1.78 
   2   4   2 o  325.265    359.462     0.00    1.40432   0.76 
   4   2   2 o  164.380    182.514     0.00    1.40432   0.40 
   4   1   3 o  480.375    543.527    180.00   1.40414   1.13 
   1   4   3 o  342.467    387.335    180.00   1.40414   0.80 
   2   2   4 o  -1.965      0.001     180.00   1.38747   0.00 
   1   3   4 o  29.202     135.533    180.00   1.36775   0.09 
   3   1   4 o  37.685     125.897     0.00    1.36775   0.08 
   0   6   0 o  399.007    427.916     0.00    1.35685   0.45 
   0   1   5 o  43.125     47.428      0.00    1.35602   0.09 
   1   5   2 o  572.081    637.628     0.00    1.34555   1.23 
   5   1   2 o  790.149    881.474    180.00   1.34555   1.72 
   4   3   0 o  38.753     48.832      0.00    1.33838   0.04 
   3   4   0 o  340.151    433.389    180.00   1.33838   0.37 
   0   6   1 o   3.113      7.120     180.00   1.33118   0.00 
   0   5   3 o  65.193     147.940     0.00    1.32738   0.14 
   1   1   5 o  206.830    245.518     0.00    1.31989   0.42 
   3   4   1 o  2751.507   2440.617    0.00    1.31373   5.64 
   4   3   1 o  87.242     77.461     180.00   1.31373   0.18 
   0   4   4 o  258.161    231.770     0.00    1.31328   0.54 
   5   2   0 o  1014.111   1070.627    0.00    1.30362   1.01 
   2   5   0 o  3419.333   3613.029    0.00    1.30362   3.47 
   0   2   5 o  145.336    153.089     0.00    1.30288   0.28 
   3   3   3 o  210.186    79.227     180.00   1.29344   0.44 
   5   2   1 o  335.437    336.857    180.00   1.28080   0.70 
   2   5   1 o  931.694    935.481    180.00   1.28080   1.86 
   4   2   3 o  2365.088   2323.171    0.00    1.27742   4.55 
   2   4   3 o  189.920    186.615     0.00    1.27742   0.36 
   2   3   4 o  94.537     81.127      0.00    1.26483   0.18 
   3   2   4 o  694.955    596.896    180.00   1.26483   1.32 
   0   6   2 o  604.834    506.025     0.00    1.26211   1.23 
   2   1   5 o  1298.676   977.315    180.00   1.25554   2.40 
   1   2   5 o  2665.616   2008.389   180.00   1.25554   4.90 
   3   4   2 o  34.137     32.571     180.00   1.24721   0.08 
   4   3   2 o  1912.678   1843.688   180.00   1.24721   3.53 
   1   6   0 o  1551.589   1380.288   180.00   1.24150   1.44 
   6   1   0 o  1018.434   903.732    180.00   1.24150   0.97 
   4   1   4 o  2982.719   2691.945    0.00    1.23537   5.42 
   1   4   4 o  1908.276   1723.921    0.00    1.23537   3.43 
   1   5   3 o  2728.896   2401.673    0.00    1.23271   4.97 
   5   1   3 o   7.218      5.189      0.00    1.23271   0.03 
   0   3   5 o  174.607    101.000     0.00    1.22670   0.29 
   6   1   1 o  345.432    331.550    180.00   1.22175   0.61 
   1   6   1 o  290.299    278.102    180.00   1.22175   0.54 
   2   5   2 o  628.636    593.396     0.00    1.21893   1.15 
   5   2   2 o  3892.268   3679.326    0.00    1.21893   6.97 
   2   2   5 o  650.798    254.695    180.00   1.18694   1.05 
   0   5   4 o  1018.525   448.270     0.00    1.18212   1.65 
   4   4   0 o  3169.398   2436.855    0.00    1.17506   2.73 
   3   1   5 o  423.449    323.370     0.00    1.17452   0.69 
   1   3   5 o  296.705    230.583    180.00   1.17452   0.46 
   1   6   2 o   0.635      0.355      0.00    1.16770   0.00 
   6   1   2 o  646.195    454.719     0.00    1.16770   1.04 
   0   6   3 o  39.726     27.332     180.00   1.16760   0.07 
   5   3   0 o  1029.570   816.296     0.00    1.16301   0.84 
   0   7   0 o  138.233    109.838    180.00   1.16301   0.11 
   3   5   0 o  184.235    145.907     0.00    1.16301   0.15 
   4   4   1 o  963.040    820.277    180.00   1.15827   1.54 
   3   3   4 o  647.215    555.024     0.00    1.15796   1.04 
   4   3   3 o   2.418      2.056      0.00    1.15577   0.00 
   3   4   3 o  3171.717   2751.596   180.00   1.15577   5.08 
   3   5   1 o  91.277     80.462     180.00   1.14672   0.15 
   5   3   1 o   1.611      1.396     180.00   1.14672   0.00 
   0   7   1 o   7.665      6.927     180.00   1.14672   0.01 
   4   2   4 o  1749.899   1537.114   180.00   1.14642   2.82 
   2   4   4 o  1122.258   985.762    180.00   1.14642   1.81 
   0   0   6 o  8527.795   7504.719   180.00   1.14602   2.18 
   0   4   5 o  166.453    62.206      0.00    1.13949   0.26 
   0   1   6 o  463.609    255.231    180.00   1.13483   0.71 
   2   5   3 o  1305.115   819.330     0.00    1.13316   2.03 
   5   2   3 o  411.986    254.072     0.00    1.13316   0.66 
   6   2   0 o  594.695    208.769    180.00   1.12896   0.47 
   2   6   0 o  104.752    38.351     180.00   1.12896   0.08 
   2   6   1 o   8.975      6.540      0.00    1.11405   0.01 
   6   2   1 o  127.579    91.484     180.00   1.11405   0.20 
   1   5   4 o  2086.989   1536.501   180.00   1.11377   3.19 
   5   1   4 o   7.176      3.941     180.00   1.11377   0.02 
   1   1   6 o  3449.661   2615.893    0.00    1.11340   5.20 
   4   4   2 o  337.576    252.728    180.00   1.11191   0.52 
   3   2   5 o  1251.145   1110.088    0.00    1.10741   1.91 
   2   3   5 o  740.243    655.995     0.00    1.10741   1.14 
   0   2   6 o  209.889    144.406    180.00   1.10314   0.31 
   0   7   2 o  891.288    802.940    180.00   1.10168   1.36 
   3   5   2 o  2214.813   1994.355   180.00   1.10168   3.40 
   5   3   2 o  2528.030   2274.579   180.00   1.10168   3.91 
   1   6   3 o   2.407      0.348     180.00   1.09165   0.01 
   6   1   3 o  445.353    342.545     0.00    1.09165   0.66 
   1   4   5 o  137.624    34.689      0.00    1.08747   0.20 
   4   1   5 o  78.710     19.243      0.00    1.08747   0.11 
   7   1   0 o  3566.770   2645.332    0.00    1.07831   2.71 
   1   7   0 o  264.328    193.890     0.00    1.07831   0.21 
   2   1   6 o  227.143    149.530    180.00   1.07395   0.32 
   1   2   6 o   5.444      3.292      0.00    1.07395   0.01 
   2   6   2 o  1001.452   903.634    180.00   1.07262   1.49 
   6   2   2 o  71.192     64.229      0.00    1.07262   0.11 
   7   1   1 o   4.237      3.299      0.00    1.06529   0.01 
   1   7   1 o  48.519     36.408     180.00   1.06529   0.08 
   0   6   4 o  553.545    449.165     0.00    1.06505   0.80 
   4   3   4 o  108.760    67.521      0.00    1.05605   0.15 
   3   4   4 o  531.205    323.543    180.00   1.05605   0.76 
   0   3   6 o  51.773     30.653     180.00   1.05574   0.07 
   0   5   5 o  654.569    417.289     0.00    1.05062   0.91 
   4   4   3 o   8.580      0.699      0.00    1.04566   0.01 
   5   4   0 o  153.041    52.666     180.00   1.04236   0.11 
   4   5   0 o  175.564    62.629      0.00    1.04236   0.12 
   5   2   4 o   1.010      0.728      0.00    1.03872   0.00 
   2   5   4 o  835.887    707.979     0.00    1.03872   1.22 
   0   7   3 o  394.514    328.201    180.00   1.03714   0.57 
   5   3   3 o   6.690      5.615     180.00   1.03714   0.01 
   3   5   3 o  137.368    114.069     0.00    1.03714   0.20 
   3   3   5 o  765.083    807.182     0.00    1.03355   1.12 
   5   4   1 o  484.756    490.964     0.00    1.03058   0.71 
   4   5   1 o  360.032    364.740    180.00   1.03058   0.54 
   2   2   6 o  1573.243   1540.606    0.00    1.03007   2.30 
   1   7   2 o  774.829    848.857     0.00    1.02889   1.16 
   7   1   2 o  205.397    224.672    180.00   1.02889   0.30 
   3   6   0 o   1.191      0.000     180.00   1.02568   0.00 
   6   3   0 o  91.733     64.425     180.00   1.02568   0.06 
   4   2   5 o  385.979    276.209    180.00   1.02532   0.56 
   2   4   5 o  98.442     71.590     180.00   1.02532   0.14 
   1   3   6 o   0.683      1.458     180.00   1.02193   0.01 
   3   1   6 o  1512.546   1765.434   180.00   1.02193   2.15 
   0   8   0 o  1323.491   1380.646    0.00    1.01763   0.99 
   3   6   1 o  973.904    1195.214    0.00    1.01446   1.47 
   6   3   1 o  321.602    394.794     0.00    1.01446   0.49 
   2   6   3 o  193.673    233.981     0.00    1.01277   0.28 
   6   2   3 o  57.544     69.989      0.00    1.01277   0.09 
   0   8   1 o  25.196     25.070     180.00   1.00667   0.04 
   6   1   4 o  1116.155   1142.849   180.00   1.00647   1.65 
   1   6   4 o  533.524    546.525    180.00   1.00647   0.80 
   1   5   5 o  1110.569   1180.182   180.00   1.00176   1.65 
   5   1   5 o  188.661    200.739    180.00   1.00176   0.29 
   0   4   6 o  733.393    715.071    180.00   0.99860   1.10 
   5   4   2 o  255.833    285.042    180.00   0.99752   0.39 
   4   5   2 o  222.794    248.715    180.00   0.99752   0.35 
   2   7   0 o  465.781    514.177    180.00   0.99459   0.36 
   7   2   0 o  357.097    393.789    180.00   0.99459   0.27 
   2   7   1 o  179.137    287.696     0.00    0.98435   0.30 
   7   2   1 o   2.839      5.560      0.00    0.98435   0.01 
   6   3   2 o  1008.505   1124.219    0.00    0.98287   1.56 
   3   6   2 o  869.518    968.647     0.00    0.98287   1.33 
   3   2   6 o   3.824      4.634      0.00    0.97680   0.01 
   2   3   6 o  301.286    372.545    180.00   0.97680   0.45 
   0   8   2 o  2300.128   2393.814   180.00   0.97579   3.50 
   1   7   3 o   0.950      1.023      0.00    0.97573   0.00 
   7   1   3 o  160.927    166.117    180.00   0.97573   0.23 
   0   1   7 o   1.069      1.016     180.00   0.97523   0.00 
   4   4   4 o  1616.549   2010.053    0.00    0.97008   2.53 
   0   6   5 o   2.467      2.316     180.00   0.96587   0.00 
   3   5   4 o  153.246    186.112     0.00    0.96327   0.23 
   5   3   4 o  295.915    360.736     0.00    0.96327   0.45 
   0   7   4 o   0.093      0.209     180.00   0.96327   0.00 
   4   1   6 o  43.258     52.054      0.00    0.96303   0.07 
   1   4   6 o  114.525    138.926     0.00    0.96303   0.18 
   1   1   7 o  -1.075      0.807     180.00   0.96153   0.00 
   4   3   5 o  33.631     36.945     180.00   0.95914   0.05 
   3   4   5 o  721.201    793.559     0.00    0.95914   1.08 
   7   2   2 o  28.459     74.943     180.00   0.95542   0.04 
   2   7   2 o   2.040      8.030      0.00    0.95542   0.01 
   0   2   7 o   0.183      1.565      0.00    0.95489   0.00 
   8   1   0 o   0.266      1.062     180.00   0.95284   0.00 
   1   8   0 o  118.367    237.932     0.00    0.95284   0.09 
   5   4   3 o  228.192    226.537    180.00   0.94885   0.35 
   4   5   3 o  191.688    190.266     0.00    0.94885   0.30 
   2   5   5 o  237.396    333.976    180.00   0.94610   0.38 
   5   2   5 o  91.267     131.043    180.00   0.94610   0.16 
   8   1   1 o  64.530     60.163     180.00   0.94382   0.09 
   1   8   1 o  68.824     63.924     180.00   0.94382   0.10 
   2   6   4 o   7.320      6.729      0.00    0.94365   0.01 
   6   2   4 o  512.726    479.298    180.00   0.94365   0.80 
   5   5   0 o  640.515    1093.342    0.00    0.94005   0.52 
   0   5   6 o  533.711    562.913    180.00   0.93716   0.86 
   6   3   3 o  -0.231      0.007     180.00   0.93621   0.01 
   3   6   3 o  285.933    302.673    180.00   0.93621   0.47 
   1   2   7 o  929.085    965.683     0.00    0.93578   1.43 
   2   1   7 o  462.220    480.565     0.00    0.93578   0.72 
   4   6   0 o  26.309     26.510      0.00    0.93385   0.02 
   6   4   0 o  389.392    392.378    180.00   0.93385   0.32 
   5   5   1 o  171.470    224.901    180.00   0.93139   0.28 
   0   8   3 o  37.648     52.646      0.00    0.93008   0.06 
   6   4   1 o  374.260    371.237     0.00    0.92535   0.60 
   4   6   1 o   5.606      5.563      0.00    0.92535   0.01 
   3   3   6 o  566.945    581.810     0.00    0.92498   0.91 
   0   3   7 o  60.768     39.944     180.00   0.92365   0.09 
   1   6   5 o  142.903    154.793    180.00   0.92153   0.23 
   6   1   5 o  80.660     87.192     180.00   0.92153   0.13 
   4   2   6 o  121.277    229.194     0.00    0.91907   0.20 
   2   4   6 o  30.634     55.299     180.00   0.91907   0.05 
   1   8   2 o  26.326     38.208     180.00   0.91823   0.05 
   8   1   2 o  481.599    673.420    180.00   0.91823   0.83 
   3   7   0 o  599.366    646.051    180.00   0.91594   0.50 
   7   3   0 o  59.931     64.776     180.00   0.91594   0.05 
   7   1   4 o  1486.429   1802.146    0.00    0.91347   2.50 
   1   7   4 o  65.145     80.327      0.00    0.91347   0.12 
   2   7   3 o  71.571     70.960     180.00   0.91239   0.14 
   7   2   3 o  86.357     85.729     180.00   0.91239   0.14 
   3   7   1 o  274.385    277.754     0.00    0.90792   0.48 
   7   3   1 o  110.484    111.874     0.00    0.90792   0.20 
   5   5   2 o  406.450    436.855     0.00    0.90677   0.69 
   2   2   7 o  38.078     39.526      0.00    0.90632   0.07 
   0   9   0 o  520.138    511.238     0.00    0.90456   0.44 
   5   1   6 o  288.731    192.152    180.00   0.90199   0.46 
   1   5   6 o  26.135     17.004      0.00    0.90199   0.04 
   4   6   2 o  40.776     25.640     180.00   0.90119   0.07 
   6   4   2 o  34.447     23.143     180.00   0.90119   0.05 
   1   3   7 o   2.586      1.292     180.00   0.90076   0.00 
   3   1   7 o  270.538    149.219    180.00   0.90076   0.43 
   0   9   1 o  352.426    235.944     0.00    0.89684   0.59 
   4   4   5 o  602.192    490.808    180.00   0.89336   0.98 
   5   4   4 o  110.183    16.157     180.00   0.89130   0.18 
   4   5   4 o  27.171      3.851     180.00   0.89130   0.04 
   2   8   0 o  1076.513   519.527     0.00    0.88826   0.92 
   8   2   0 o  367.122    181.277     0.00    0.88826   0.31 
   5   3   5 o   4.108      1.936     180.00   0.88803   0.01 
   3   5   5 o  54.856     26.531     180.00   0.88803   0.09 
   0   7   5 o  49.567     25.477     180.00   0.88803   0.08 
   7   3   2 o  169.124    33.879     180.00   0.88507   0.28 
   3   7   2 o   0.820      0.154     180.00   0.88507   0.00 
   0   4   7 o  111.937    24.643     180.00   0.88466   0.18 
   8   2   1 o  464.082    245.175     0.00    0.88094   0.80 
   2   8   1 o  285.062    151.144     0.00    0.88094   0.49 
   3   6   4 o  22.267     11.022      0.00    0.88081   0.04 
   6   3   4 o   0.532      0.049      0.00    0.88081   0.00 
   1   8   3 o  138.862    45.314      0.00    0.87984   0.23 
   8   1   3 o  121.496    39.104     180.00   0.87984   0.21 
   0   8   4 o  734.956    589.208     0.00    0.87570   1.33 
   0   6   6 o  558.470    459.685     0.00    0.87552   1.03 
   0   9   2 o  294.272    223.832     0.00    0.87479   0.54 
   2   6   5 o  105.523    25.491      0.00    0.87259   0.18 
   6   2   5 o  154.422    35.965     180.00   0.87259   0.27 
   3   4   6 o   9.693      6.627     180.00   0.87050   0.02 
   4   3   6 o  369.845    282.670    180.00   0.87050   0.67 
   5   5   3 o  187.224    174.110     0.00    0.86974   0.35 
   2   3   7 o  418.638    382.088    180.00   0.86939   0.78 
   3   2   7 o  235.309    214.272    180.00   0.86939   0.45 
_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               8.141
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
