data_APS-34_publ

_pd_block_id
  2010-01-22T11:00|APS-34|Matthias_Gottschalk|STOE_Stadi_P

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2010-01-22T11:00
_audit_author_name                     "Matthias Gottschalk"
_audit_update_record
; 2010-01-22T11:00  Initial CIF as created by GSAS2CIF
;

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

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

_publ_contact_letter
; ?
;

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

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

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?

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

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;

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

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

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

# 4. TEXT

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

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

_refine_special_details
; ?
;
_pd_proc_ls_special_details
; ?
;

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

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

_refine_ls_restrained_S_all       ?
_refine_ls_restrained_S_obs       ?

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

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

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

_pd_prep_cool_rate                ?
_pd_prep_pressure                 ?
_pd_prep_temperature              ?

_pd_char_colour                   ?       # use ICDD colour descriptions
_refine_ls_shift/su_max                0.03
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           40
_refine_ls_goodness_of_fit_all         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                         9.47757(11)
_cell_length_b                         9.47757
_cell_length_c                         6.85349(9)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           533.134(15)
_symmetry_cell_setting                 hexagonal
_symmetry_space_group_name_H-M         "P 63/m"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 x-y,+x,+z+1/2 
       3 -y,x-y,+z 
       4 -x,-y,+z+1/2 
       5 y-x,-x,+z 
       6 +y,y-x,+z+1/2 
      -1 -x,-y,-z 
      -2 y-x,-x,-z+1/2 
      -3 +y,y-x,-z 
      -4 +x,+y,-z+1/2 
      -5 x-y,+x,-z 
      -6 -y,x-y,-z+1/2 

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
      _atom_site_type_symbol
      _atom_site_label
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_occupancy
      _atom_site_thermal_displace_type
      _atom_site_U_iso_or_equiv
      _atom_site_symmetry_multiplicity
Ca
Ca1     0.6667       0.3333       0.0015(5)    1.0        Uiso   0.0220(8)     4
Ca
Ca2    -0.00520(33)  0.24992(27)  0.25         1.0        Uiso   0.0250(7)     6
P 
P1      0.3696(4)    0.4013(4)    0.25         1.0        Uiso   0.0229(9)     6
O 
O1      0.4848(7)    0.3314(7)    0.25         1.0        Uiso   0.0174(19)    6
O 
O2      0.4637(7)    0.5875(7)    0.25         1.0        Uiso   0.0216(21)    6
O 
O3      0.2590(5)    0.3440(5)    0.0677(5)    1.0        Uiso   0.0192(14)   12
F 
F1      0.0          0.0          0.25         0.584(16)  Uiso   0.019(5)      2
Cl
Cl1     0.0          0.0          0.3901(20)   0.208(8)   Uiso   0.030(6)      4
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ca5 Cl0.42 F0.58 O12 P3"
_chemical_formula_weight               511.15
_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               3.448(7)  .     -2_664  N
  Ca1       Ca1               3.406(7)  .     -2_665  N
  Ca1       Ca2             3.9562(25)  .      1_655  N
  Ca1       Ca2             4.0237(25)  .      2_654  N
  Ca1       Ca2             3.9570(25)  .      3_665  N
  Ca1       Ca2             4.0243(25)  .      4_664  N
  Ca1       Ca2             3.9568(25)  .      5_555  N
  Ca1       Ca2             4.0245(25)  .      6_554  N
  Ca1       P1              3.6135(29)  .      1_555  N
  Ca1       P1              3.2060(28)  .      2_654  N
  Ca1       P1              3.6126(29)  .      3_655  N
  Ca1       P1              3.2067(28)  .      4_664  N
  Ca1       P1              3.6129(29)  .      5_665  N
  Ca1       P1              3.2063(28)  .      6_554  N
  Ca1       O1                2.417(5)  .      1_555  N
  Ca1       O1                2.416(5)  .      3_655  N
  Ca1       O1                2.416(5)  .      5_665  N
  Ca1       O2                2.447(5)  .      2_654  N
  Ca1       O2                2.447(5)  .      4_664  N
  Ca1       O2                2.447(5)  .      6_554  N
  Ca1       O3                2.815(4)  .     -1_665  N
  Ca1       O3                2.814(4)  .     -3_555  N
  Ca1       O3                2.814(4)  .     -5_655  N
  Ca2       Ca1             3.9562(25)  .      1_455  N
  Ca2       Ca1             4.0245(25)  .      2_555  N
  Ca2       Ca1             4.0243(25)  .     -1_665  N
  Ca2       Ca1             3.9570(25)  .     -2_565  N
  Ca2       Ca2             4.1800(12)  .      2_554  N
  Ca2       Ca2             4.1800(12)  .      2_555  N
  Ca2       Ca2               4.146(4)  .      3_555  N
  Ca2       Ca2               4.146(4)  .      5_555  N
  Ca2       Ca2             4.1800(12)  .      6_554  N
  Ca2       Ca2             4.1800(12)  .      6_555  N
  Ca2       P1                3.095(4)  .      1_555  N
  Ca2       P1                3.346(4)  .      3_555  N
  Ca2       P1                3.444(4)  .      5_565  N
  Ca2       O1                2.751(7)  .      3_555  N
  Ca2       O2                2.355(6)  .      5_565  N
  Ca2       O3                2.528(5)  .      1_555  N
  Ca2       O3                2.320(4)  .      2_555  N
  Ca2       O3                2.528(5)  .     -4_555  N
  Ca2       O3                2.320(4)  .     -5_555  N
  Ca2       F1              2.3936(21)  .      1_555  N
  Ca2       Cl1               2.579(5)  .      1_555  N
  Ca2       Cl1              3.437(10)  .      2_554  N
  Ca2       Cl1              3.437(10)  .     -1_556  N
  Ca2       Cl1               2.579(5)  .     -2_555  N
  P1        Ca1             3.6135(29)  .      1_555  N
  P1        Ca1             3.2063(28)  .      2_555  N
  P1        Ca1             3.2067(28)  .     -1_665  N
  P1        Ca1             3.6126(29)  .     -2_665  N
  P1        Ca2               3.095(4)  .      1_555  N
  P1        Ca2               3.444(4)  .      3_665  N
  P1        Ca2               3.346(4)  .      5_555  N
  P1        O1                1.534(6)  .      1_555  N
  P1        O2                1.528(6)  .      1_555  N
  P1        O3                1.545(4)  .      1_555  N
  P1        O3                1.545(4)  .     -4_555  N
  O1        Ca1               2.417(5)  .      1_555  N
  O1        Ca1               2.416(5)  .     -2_665  N
  O1        Ca2               2.751(7)  .      5_555  N
  O1        P1                1.534(6)  .      1_555  N
  O2        Ca1               2.447(5)  .      2_555  N
  O2        Ca1               2.447(5)  .     -1_665  N
  O2        Ca2               2.355(6)  .      3_665  N
  O2        P1                1.528(6)  .      1_555  N
  O3        Ca1               2.815(4)  .     -1_665  N
  O3        Ca2               2.528(5)  .      1_555  N
  O3        Ca2               2.320(4)  .      6_554  N
  O3        P1                1.545(4)  .      1_555  N
  F1        Ca2             2.3936(21)  .      1_555  N
  F1        Ca2             2.3936(21)  .      3_555  N
  F1        Ca2             2.3936(21)  .      5_555  N
  F1        Cl1              0.960(14)  .      1_555  N
  F1        Cl1              2.467(14)  .      2_554  N
  F1        Cl1              2.467(14)  .     -1_556  N
  F1        Cl1              0.960(14)  .     -2_555  N
  Cl1       Ca2               2.579(5)  .      1_555  N
  Cl1       Ca2              3.437(10)  .      2_555  N
  Cl1       Ca2               2.579(5)  .      3_555  N
  Cl1       Ca2              3.437(10)  .      4_555  N
  Cl1       Ca2               2.579(5)  .      5_555  N
  Cl1       Ca2              3.437(10)  .      6_555  N
  Cl1       F1               0.960(14)  .      1_555  N
  Cl1       F1               2.467(14)  .      2_555  N
  Cl1       Cl1              1.507(28)  .     -1_556  N
  Cl1       Cl1              1.920(28)  .     -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                57.49(7)     -2_664  .      2_654  N
  Ca1       Ca1       P1                57.47(7)     -2_664  .      4_664  N
  Ca1       Ca1       P1                57.47(7)     -2_664  .      6_554  N
  Ca1       Ca1       O1              134.79(11)     -2_665  .      1_555  N
  Ca1       Ca1       O1              134.83(11)     -2_665  .      3_655  N
  Ca1       Ca1       O1              134.82(11)     -2_665  .      5_665  N
  Ca1       Ca1       O2               45.22(13)     -2_665  .      2_654  N
  Ca1       Ca1       O2               45.21(13)     -2_665  .      4_664  N
  Ca1       Ca1       O2               45.21(13)     -2_665  .      6_554  N
  Ca1       Ca1       O3               80.29(10)     -2_665  .     -1_665  N
  Ca1       Ca1       O3               80.29(10)     -2_665  .     -3_555  N
  Ca1       Ca1       O3               80.31(10)     -2_665  .     -5_655  N
  Ca1       Ca1       P1               122.54(7)     -2_665  .      2_654  N
  Ca1       Ca1       P1               122.51(7)     -2_665  .      4_664  N
  Ca1       Ca1       P1               122.52(7)     -2_665  .      6_554  N
  Ca1       Ca1       O1               45.18(11)     -2_666  .      1_555  N
  Ca1       Ca1       O1               45.19(11)     -2_666  .      3_655  N
  Ca1       Ca1       O1               45.20(11)     -2_666  .      5_665  N
  Ca1       Ca1       O2              134.80(13)     -2_666  .      2_654  N
  Ca1       Ca1       O2              134.76(13)     -2_666  .      4_664  N
  Ca1       Ca1       O2              134.80(13)     -2_666  .      6_554  N
  Ca1       Ca1       O3               99.70(10)     -2_666  .     -1_665  N
  Ca1       Ca1       O3               99.69(10)     -2_666  .     -3_555  N
  Ca1       Ca1       O3               99.72(10)     -2_666  .     -5_655  N
  P1        Ca1       P1                93.81(9)      2_654  .      4_664  N
  P1        Ca1       P1                93.82(9)      2_654  .      6_554  N
  P1        Ca1       O1              166.92(16)      2_654  .      1_555  N
  P1        Ca1       O1               97.69(12)      2_654  .      3_655  N
  P1        Ca1       O1               91.67(12)      2_654  .      5_665  N
  P1        Ca1       O2               27.40(13)      2_654  .      2_654  N
  P1        Ca1       O2               98.52(16)      2_654  .      4_664  N
  P1        Ca1       O2               66.65(15)      2_654  .      6_554  N
  P1        Ca1       O3               93.87(11)      2_654  .     -1_665  N
  P1        Ca1       O3              122.49(13)      2_654  .     -3_555  N
  P1        Ca1       O3                28.81(9)      2_654  .     -5_655  N
  P1        Ca1       P1                93.80(9)      4_664  .      6_554  N
  P1        Ca1       O1               91.65(12)      4_664  .      1_555  N
  P1        Ca1       O1              166.90(16)      4_664  .      3_655  N
  P1        Ca1       O1               97.67(12)      4_664  .      5_665  N
  P1        Ca1       O2               66.63(15)      4_664  .      2_654  N
  P1        Ca1       O2               27.39(13)      4_664  .      4_664  N
  P1        Ca1       O2               98.51(16)      4_664  .      6_554  N
  P1        Ca1       O3                28.80(9)      4_664  .     -1_665  N
  P1        Ca1       O3               93.86(11)      4_664  .     -3_555  N
  P1        Ca1       O3              122.48(13)      4_664  .     -5_655  N
  P1        Ca1       O1               97.67(12)      6_554  .      1_555  N
  P1        Ca1       O1               91.67(12)      6_554  .      3_655  N
  P1        Ca1       O1              166.93(16)      6_554  .      5_665  N
  P1        Ca1       O2               98.53(16)      6_554  .      2_654  N
  P1        Ca1       O2               66.63(15)      6_554  .      4_664  N
  P1        Ca1       O2               27.39(13)      6_554  .      6_554  N
  P1        Ca1       O3              122.47(13)      6_554  .     -1_665  N
  P1        Ca1       O3                28.81(9)      6_554  .     -3_555  N
  P1        Ca1       O3               93.88(11)      6_554  .     -5_655  N
  O1        Ca1       O1               75.82(18)      1_555  .      3_655  N
  O1        Ca1       O1               75.81(18)      1_555  .      5_665  N
  O1        Ca1       O2              153.62(20)      1_555  .      2_654  N
  O1        Ca1       O2               91.78(13)      1_555  .      4_664  N
  O1        Ca1       O2              124.20(18)      1_555  .      6_554  N
  O1        Ca1       O3               85.24(15)      1_555  .     -1_665  N
  O1        Ca1       O3               68.87(15)      1_555  .     -3_555  N
  O1        Ca1       O3              143.09(17)      1_555  .     -5_655  N
  O1        Ca1       O1               75.82(18)      3_655  .      5_665  N
  O1        Ca1       O2              124.23(18)      3_655  .      2_654  N
  O1        Ca1       O2              153.63(20)      3_655  .      4_664  N
  O1        Ca1       O2               91.81(13)      3_655  .      6_554  N
  O1        Ca1       O3              143.07(17)      3_655  .     -1_665  N
  O1        Ca1       O3               85.25(15)      3_655  .     -3_555  N
  O1        Ca1       O3               68.89(15)      3_655  .     -5_655  N
  O1        Ca1       O2               91.80(13)      5_665  .      2_654  N
  O1        Ca1       O2              124.19(18)      5_665  .      4_664  N
  O1        Ca1       O2              153.66(20)      5_665  .      6_554  N
  O1        Ca1       O3               68.87(15)      5_665  .     -1_665  N
  O1        Ca1       O3              143.07(17)      5_665  .     -3_555  N
  O1        Ca1       O3               85.26(15)      5_665  .     -5_655  N
  O2        Ca1       O2               75.85(19)      2_654  .      4_664  N
  O2        Ca1       O2               75.86(19)      2_654  .      6_554  N
  O2        Ca1       O3               68.50(16)      2_654  .     -1_665  N
  O2        Ca1       O3              124.87(18)      2_654  .     -3_555  N
  O2        Ca1       O3               55.86(14)      2_654  .     -5_655  N
  O2        Ca1       O2               75.85(19)      4_664  .      6_554  N
  O2        Ca1       O3               55.84(14)      4_664  .     -1_665  N
  O2        Ca1       O3               68.49(16)      4_664  .     -3_555  N
  O2        Ca1       O3              124.88(18)      4_664  .     -5_655  N
  O2        Ca1       O3              124.86(18)      6_554  .     -1_665  N
  O2        Ca1       O3               55.85(14)      6_554  .     -3_555  N
  O2        Ca1       O3               68.51(16)      6_554  .     -5_655  N
  O3        Ca1       O3               117.20(6)     -1_665  .     -3_555  N
  O3        Ca1       O3               117.22(6)     -1_665  .     -5_655  N
  O3        Ca1       O3               117.23(6)     -3_555  .     -5_655  N
  P1        Ca2       O1              173.07(15)      1_555  .      3_555  N
  P1        Ca2       O2               69.61(18)      1_555  .      5_565  N
  P1        Ca2       O3                29.77(9)      1_555  .      1_555  N
  P1        Ca2       O3              107.62(11)      1_555  .      2_555  N
  P1        Ca2       O3                29.77(9)      1_555  .     -4_556  N
  P1        Ca2       O3              107.62(11)      1_555  .     -5_555  N
  P1        Ca2       F1                82.64(8)      1_555  .      1_555  N
  P1        Ca2       Cl1               83.18(8)      1_555  .      1_555  N
  P1        Ca2       Cl1               84.88(6)      1_555  .      2_554  N
  P1        Ca2       Cl1               84.88(6)      1_555  .     -1_556  N
  P1        Ca2       Cl1               83.18(8)      1_555  .     -2_556  N
  O1        Ca2       O2              103.46(23)      3_555  .      5_565  N
  O1        Ca2       O3               150.16(9)      3_555  .      1_555  N
  O1        Ca2       O3               71.30(11)      3_555  .      2_555  N
  O1        Ca2       O3               150.16(9)      3_555  .     -4_556  N
  O1        Ca2       O3               71.30(11)      3_555  .     -5_555  N
  O1        Ca2       F1              104.29(15)      3_555  .      1_555  N
  O1        Ca2       Cl1             103.24(14)      3_555  .      1_555  N
  O1        Ca2       Cl1              99.90(11)      3_555  .      2_554  N
  O1        Ca2       Cl1              99.90(11)      3_555  .     -1_556  N
  O1        Ca2       Cl1             103.24(14)      3_555  .     -2_556  N
  O2        Ca2       O3               75.02(17)      5_565  .      1_555  N
  O2        Ca2       O3               87.04(14)      5_565  .      2_555  N
  O2        Ca2       O3               75.02(17)      5_565  .     -4_556  N
  O2        Ca2       O3               87.04(14)      5_565  .     -5_555  N
  O2        Ca2       F1              152.25(19)      5_565  .      1_555  N
  O2        Ca2       Cl1             145.22(20)      5_565  .      1_555  N
  O2        Ca2       Cl1             128.05(15)      5_565  .      2_554  N
  O2        Ca2       Cl1             128.05(15)      5_565  .     -1_556  N
  O2        Ca2       Cl1             145.22(20)      5_565  .     -2_556  N
  O3        Ca2       O3              137.25(18)      1_555  .      2_555  N
  O3        Ca2       O3               59.24(18)      1_555  .     -4_556  N
  O3        Ca2       O3                78.87(8)      1_555  .     -5_555  N
  O3        Ca2       F1               80.92(11)      1_555  .      1_555  N
  O3        Ca2       Cl1              92.15(19)      1_555  .      1_555  N
  O3        Ca2       Cl1              62.32(11)      1_555  .      2_554  N
  O3        Ca2       Cl1             104.17(13)      1_555  .     -1_556  N
  O3        Ca2       Cl1              70.71(15)      1_555  .     -2_556  N
  O3        Ca2       O3                78.87(8)      2_555  .     -4_556  N
  O3        Ca2       O3              139.52(21)      2_555  .     -5_555  N
  O3        Ca2       F1              101.83(13)      2_555  .      1_555  N
  O3        Ca2       Cl1              80.85(30)      2_555  .      1_555  N
  O3        Ca2       Cl1             144.69(20)      2_555  .      2_554  N
  O3        Ca2       Cl1              57.95(19)      2_555  .     -1_556  N
  O3        Ca2       Cl1             122.65(31)      2_555  .     -2_556  N
  O3        Ca2       O3              137.25(18)     -4_556  .     -5_555  N
  O3        Ca2       F1               80.92(11)     -4_556  .      1_555  N
  O3        Ca2       Cl1              70.71(15)     -4_556  .      1_555  N
  O3        Ca2       Cl1             104.17(13)     -4_556  .      2_554  N
  O3        Ca2       Cl1              62.32(11)     -4_556  .     -1_556  N
  O3        Ca2       Cl1              92.15(19)     -4_556  .     -2_556  N
  O3        Ca2       F1              101.83(13)     -5_555  .      1_555  N
  O3        Ca2       Cl1             122.65(31)     -5_555  .      1_555  N
  O3        Ca2       Cl1              57.95(19)     -5_555  .      2_554  N
  O3        Ca2       Cl1             144.69(20)     -5_555  .     -1_556  N
  O3        Ca2       Cl1              80.85(30)     -5_555  .     -2_556  N
  F1        Ca2       Cl1              21.85(29)      1_555  .      1_555  N
  F1        Ca2       Cl1              45.86(16)      1_555  .      2_554  N
  F1        Ca2       Cl1              45.86(16)      1_555  .     -1_556  N
  F1        Ca2       Cl1              21.85(29)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1              67.72(14)      1_555  .      2_554  N
  Cl1       Ca2       Cl1                24.0(4)      1_555  .     -1_556  N
  Cl1       Ca2       Cl1                43.7(6)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1              91.73(31)      2_554  .     -1_556  N
  Cl1       Ca2       Cl1                24.0(4)      2_554  .     -2_556  N
  Cl1       Ca2       Cl1              67.72(14)     -1_556  .     -2_556  N
  Ca1       P1        Ca1              65.04(13)      2_555  .     -1_665  N
  Ca1       P1        Ca2               79.36(7)      2_555  .      1_555  N
  Ca1       P1        O1              135.82(17)      2_555  .      1_555  N
  Ca1       P1        O2               47.43(18)      2_555  .      1_555  N
  Ca1       P1        O3              112.99(23)      2_555  .      1_555  N
  Ca1       P1        O3               61.37(17)      2_555  .     -4_556  N
  Ca1       P1        Ca2               79.35(7)     -1_665  .      1_555  N
  Ca1       P1        O1              135.84(17)     -1_665  .      1_555  N
  Ca1       P1        O2               47.44(18)     -1_665  .      1_555  N
  Ca1       P1        O3               61.36(17)     -1_665  .      1_555  N
  Ca1       P1        O3              112.98(23)     -1_665  .     -4_556  N
  Ca2       P1        O1              134.38(27)      1_555  .      1_555  N
  Ca2       P1        O2              114.00(30)      1_555  .      1_555  N
  Ca2       P1        O3               54.34(19)      1_555  .      1_555  N
  Ca2       P1        O3               54.34(19)      1_555  .     -4_556  N
  O1        P1        O2                111.6(4)      1_555  .      1_555  N
  O1        P1        O3              110.65(24)      1_555  .      1_555  N
  O1        P1        O3              110.65(24)      1_555  .     -4_556  N
  O2        P1        O3              107.91(24)      1_555  .      1_555  N
  O2        P1        O3              107.91(24)      1_555  .     -4_556  N
  O3        P1        O3                108.0(4)      1_555  .     -4_556  N
  Ca1       O1        Ca1              89.62(23)      1_555  .     -2_665  N
  Ca1       O1        Ca2              99.74(16)      1_555  .      5_555  N
  Ca1       O1        P1              130.97(15)      1_555  .      1_555  N
  Ca1       O1        Ca2              99.74(16)     -2_665  .      5_555  N
  Ca1       O1        P1              130.95(15)     -2_665  .      1_555  N
  Ca2       O1        P1               98.69(31)      5_555  .      1_555  N
  Ca1       O2        Ca1              89.57(25)      2_555  .     -1_665  N
  Ca1       O2        Ca2             113.86(18)      2_555  .      3_665  N
  Ca1       O2        P1              105.18(24)      2_555  .      1_555  N
  Ca1       O2        Ca2             113.87(18)     -1_665  .      3_665  N
  Ca1       O2        P1              105.17(24)     -1_665  .      1_555  N
  Ca2       O2        P1                123.6(4)      3_665  .      1_555  N
  Ca1       O3        Ca2              97.59(13)     -1_665  .      1_555  N
  Ca1       O3        Ca2             100.37(16)     -1_665  .      6_554  N
  Ca1       O3        P1               89.83(21)     -1_665  .      1_555  N
  Ca2       O3        Ca2             119.04(21)      1_555  .      6_554  N
  Ca2       O3        P1               95.89(22)      1_555  .      1_555  N
  Ca2       O3        P1              141.43(28)      6_554  .      1_555  N
  Ca2       F1        Ca2                  120.0      1_555  .      3_555  N
  Ca2       F1        Ca2                  120.0      1_555  .      5_555  N
  Ca2       F1        Cl1                   90.0      1_555  .      1_555  N
  Ca2       F1        Cl1                   90.0      1_555  .      2_554  N
  Ca2       F1        Cl1                   90.0      1_555  .     -1_556  N
  Ca2       F1        Cl1                   90.0      1_555  .     -2_556  N
  Ca2       F1        Ca2                  120.0      3_555  .      5_555  N
  Ca2       F1        Cl1                   90.0      3_555  .      1_555  N
  Ca2       F1        Cl1                   90.0      3_555  .      2_554  N
  Ca2       F1        Cl1                   90.0      3_555  .     -1_556  N
  Ca2       F1        Cl1                   90.0      3_555  .     -2_556  N
  Ca2       F1        Cl1                   90.0      5_555  .      1_555  N
  Ca2       F1        Cl1                   90.0      5_555  .      2_554  N
  Ca2       F1        Cl1                   90.0      5_555  .     -1_556  N
  Ca2       F1        Cl1                   90.0      5_555  .     -2_556  N
  Cl1       F1        Cl1               179.9802      1_555  .      2_554  N
  Cl1       F1        Cl1                    0.0      1_555  .     -1_556  N
  Cl1       F1        Cl1                  180.0      1_555  .     -2_556  N
  Cl1       F1        Cl1                  180.0      2_554  .     -1_556  N
  Cl1       F1        Cl1                    0.0      2_554  .     -2_556  N
  Cl1       F1        Cl1               179.9802     -1_556  .     -2_556  N
  Ca2       Cl1       Ca2              86.79(14)      1_555  .      2_555  N
  Ca2       Cl1       Ca2             106.99(31)      1_555  .      3_555  N
  Ca2       Cl1       Ca2               156.0(4)      1_555  .      4_555  N
  Ca2       Cl1       Ca2             106.99(31)      1_555  .      5_555  N
  Ca2       Cl1       Ca2              86.79(14)      1_555  .      6_555  N
  Ca2       Cl1       F1               68.15(29)      1_555  .      1_555  N
  Ca2       Cl1       F1              111.85(29)      1_555  .      2_555  N
  Ca2       Cl1       Cl1             111.85(29)      1_555  .     -1_556  N
  Ca2       Cl1       Cl1              68.15(29)      1_555  .     -2_556  N
  Ca2       Cl1       Ca2              86.79(14)      2_555  .      3_555  N
  Ca2       Cl1       Ca2              74.18(24)      2_555  .      4_555  N
  Ca2       Cl1       Ca2               156.0(4)      2_555  .      5_555  N
  Ca2       Cl1       Ca2              74.18(24)      2_555  .      6_555  N
  Ca2       Cl1       F1              135.86(16)      2_555  .      1_555  N
  Ca2       Cl1       F1               44.14(16)      2_555  .      2_555  N
  Ca2       Cl1       Cl1              44.14(16)      2_555  .     -1_556  N
  Ca2       Cl1       Cl1             135.86(16)      2_555  .     -2_556  N
  Ca2       Cl1       Ca2              86.79(14)      3_555  .      4_555  N
  Ca2       Cl1       Ca2             106.99(31)      3_555  .      5_555  N
  Ca2       Cl1       Ca2               156.0(4)      3_555  .      6_555  N
  Ca2       Cl1       F1               68.15(29)      3_555  .      1_555  N
  Ca2       Cl1       F1              111.85(29)      3_555  .      2_555  N
  Ca2       Cl1       Cl1             111.85(29)      3_555  .     -1_556  N
  Ca2       Cl1       Cl1              68.15(29)      3_555  .     -2_556  N
  Ca2       Cl1       Ca2              86.79(14)      4_555  .      5_555  N
  Ca2       Cl1       Ca2              74.18(24)      4_555  .      6_555  N
  Ca2       Cl1       F1              135.86(16)      4_555  .      1_555  N
  Ca2       Cl1       F1               44.14(16)      4_555  .      2_555  N
  Ca2       Cl1       Cl1              44.14(16)      4_555  .     -1_556  N
  Ca2       Cl1       Cl1             135.86(16)      4_555  .     -2_556  N
  Ca2       Cl1       Ca2              86.79(14)      5_555  .      6_555  N
  Ca2       Cl1       F1               68.15(29)      5_555  .      1_555  N
  Ca2       Cl1       F1              111.85(29)      5_555  .      2_555  N
  Ca2       Cl1       Cl1             111.85(29)      5_555  .     -1_556  N
  Ca2       Cl1       Cl1              68.15(29)      5_555  .     -2_556  N
  Ca2       Cl1       F1              135.86(16)      6_555  .      1_555  N
  Ca2       Cl1       F1               44.14(16)      6_555  .      2_555  N
  Ca2       Cl1       Cl1              44.14(16)      6_555  .     -1_556  N
  Ca2       Cl1       Cl1             135.86(16)      6_555  .     -2_556  N
  F1        Cl1       F1                179.9802      1_555  .      2_555  N
  F1        Cl1       Cl1                  180.0      1_555  .     -1_556  N
  F1        Cl1       Cl1                    0.0      1_555  .     -2_556  N
  F1        Cl1       Cl1                    0.0      2_555  .     -1_556  N
  F1        Cl1       Cl1               179.9802      2_555  .     -2_556  N
  Cl1       Cl1       Cl1                  180.0     -1_556  .     -2_556  N

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

_exptl_special_details
; ?
;

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

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

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

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

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

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

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

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

_diffrn_radiation_monochromator   ?

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

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

# 10. Specimen size and mounting information

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

_pd_spec_size_axial               ?       # perpendicular to
                                          # equatorial plane

_pd_spec_size_equat               ?       # parallel to
                                          # scattering vector
                                          # in transmission

_pd_spec_size_thick               ?       # parallel to
                                          # scattering vector
                                          # in reflection

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

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

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


loop_ _atom_type_symbol
      _atom_type_number_in_cell
      _atom_type_scat_dispersion_real
      _atom_type_scat_dispersion_imag
      _atom_type_scat_Cromer_Mann_a1
      _atom_type_scat_Cromer_Mann_a2
      _atom_type_scat_Cromer_Mann_a3
      _atom_type_scat_Cromer_Mann_a4
      _atom_type_scat_Cromer_Mann_b1
      _atom_type_scat_Cromer_Mann_b2
      _atom_type_scat_Cromer_Mann_b3
      _atom_type_scat_Cromer_Mann_b4
      _atom_type_scat_Cromer_Mann_c
      _atom_type_scat_source
  Ca        10.0    0.000    0.000
 8.62660 10.4421 7.38730 0.65990 1.58990 85.7484 1.02110 178.437 1.37510 
  International_Tables_Vol_C
  P          6.0    0.000    0.000
 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080 68.1645 1.11490 
  International_Tables_Vol_C
  O         24.0    0.000    0.000
 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 
  International_Tables_Vol_C
  F          1.168    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         0.832    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              0.0583
_pd_proc_ls_prof_wR_factor             0.0808
_pd_proc_ls_prof_wR_expected           0.0807
_refine_ls_R_Fsqd_factor               0.16382

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  4 terms.
 Shifted Chebyshev function of 1st kind
      1:    128.561     2:   -131.284     3:    71.7996     4:   -23.0132    
;

_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)   =   13.033 #2(GV)   =  -28.417 #3(GW)   =   25.583
 #4(LX)   =    1.865 #5(LY)   =    9.048 #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                 2010-01-22T11:00:37
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              5.0
_pd_meas_2theta_range_max              124.99
_pd_meas_2theta_range_inc              0.01
_pd_proc_2theta_range_min              5.0091
_pd_proc_2theta_range_max              124.9991
_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
  786.0     0.0         399.95972   .
  817.0     0.0         399.84155   .
  829.0     0.0         399.72351   .
  839.0     0.0         399.60544   .
  776.0     0.0         399.48740   .
  848.0     0.0         399.36938   .
  851.0     0.0         399.25140   .
  849.0     0.0         399.13342   .
  815.0     0.0         399.01550   .
  793.0     0.0         398.89758   .
  828.0     0.0         398.77972   .
  838.0     0.0         398.66183   .
  785.0     0.0         398.54404   .
  804.0     0.0         398.42624   .
  781.0     0.0         398.30844   .
  827.0     0.0         398.19070   .
  794.0     0.0         398.07297   .
  817.0     0.0         397.95523   .
  826.0     0.0         397.83759   .
  825.0     0.0         397.71994   .
  828.0     0.0         397.60229   .
  781.0     0.0         397.48474   .
  777.0     0.0         397.36719   .
  821.0     0.0         397.24963   .
  828.0     0.0         397.13211   .
  821.0     0.0         397.01462   .
  791.0     0.0         396.89713   .
  816.0     0.0         396.77969   .
  783.0     0.0         396.66226   .
  843.0     0.0         396.54489   .
  803.0     0.0         396.42752   .
  805.0     0.0         396.31021   .
  772.0     0.0         396.19287   .
  827.0     0.0         396.07559   .
  765.0     0.0         395.95837   .
  821.0     0.0         395.84109   .
  831.0     0.0         395.72391   .
  787.0     0.0         395.60672   .
  830.0     0.0         395.48956   .
  829.0     0.0         395.37244   .
  781.0     0.0         395.25540   .
  792.0     0.0         395.13828   .
  841.0     0.0         395.02121   .
  842.0     0.0         394.90421   .
  750.0     0.0         394.78723   .
  774.0     0.0         394.67023   .
  827.0     0.0         394.55328   .
  816.0     0.0         394.43637   .
  837.0     0.0         394.31946   .
  808.0     0.0         394.20258   .
  834.0     0.0         394.08575   .
  816.0     0.0         393.96893   .
  768.0     0.0         393.85214   .
  849.0     0.0         393.73541   .
  801.0     0.0         393.61865   .
  847.0     0.0         393.50192   .
  805.0     0.0         393.38525   .
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  53.0      0.01887     48.72875    49.74908
  55.0      0.01818     48.72255    49.74220
  50.0      0.02000     48.71633    49.73829
  35.0      0.02857     48.71011    49.73749
  64.0      0.01562     48.70388    49.73990
  42.0      0.02381     48.69765    49.74567
  48.0      0.02083     48.69141    49.75487
  52.0      0.01923     48.68516    49.76765
  53.0      0.01887     48.67891    49.78412
  59.0      0.01695     48.67264    49.80447
  44.0      0.02273     48.66638    49.82892
  60.0      0.01667     48.66010    49.85773
  54.0      0.01852     48.65382    49.89123
  47.0      0.02128     48.64753    49.92979
  53.0      0.01887     48.64124    49.97392
  41.0      0.02439     48.63493    50.02410
  49.0      0.02041     48.62862    50.08101
  38.0      0.02632     48.62231    50.14536
  46.0      0.02174     48.61598    50.21796
  54.0      0.01852     48.60965    50.29974
  51.0      0.01961     48.60331    50.39167
  68.0      0.01471     48.59697    50.49487
  68.0      0.01471     48.59061    50.61049
  43.0      0.02326     48.58426    50.73978
  55.0      0.01818     48.57788    50.89964
  45.0      0.02222     48.57152    51.06019
  44.0      0.02273     48.56514    51.23827
  56.0      0.01786     48.55875    51.43513
  59.0      0.01695     48.55236    51.65190
  61.0      0.01639     48.54596    51.88954
  47.0      0.02128     48.53955    52.14871
  58.0      0.01724     48.53314    52.42968
  54.0      0.01852     48.52672    52.73210
  56.0      0.01786     48.52029    53.05479
  49.0      0.02041     48.51385    53.39545
  60.0      0.01667     48.50742    53.75028
  55.0      0.01818     48.50096    54.11366
  60.0      0.01667     48.49450    54.47786
  56.0      0.01786     48.48804    54.83294
  53.0      0.01887     48.48158    55.16708
  52.0      0.01923     48.47510    55.46722
  66.0      0.01515     48.46861    55.72042
  52.0      0.01923     48.46213    55.91576
  57.0      0.01754     48.45563    56.04594
  56.0      0.01786     48.44912    56.10899
  67.0      0.01493     48.44260    56.10873
  56.0      0.01786     48.43609    56.05428
  55.0      0.01818     48.42956    55.95122
  45.0      0.02222     48.42303    55.82982
  55.0      0.01818     48.41649    55.69803
  54.0      0.01852     48.40995    55.58017
  60.0      0.01667     48.40339    55.46869
  53.0      0.01887     48.39683    55.38352
  67.0      0.01493     48.39026    55.33232
  57.0      0.01754     48.38369    55.32055
  47.0      0.02128     48.37710    55.35172
  45.0      0.02222     48.37051    55.42750
  54.0      0.01852     48.36392    55.54793
  47.0      0.02128     48.35732    55.70860
  50.0      0.02000     48.35070    55.91089
  60.0      0.01667     48.34409    56.14621
  57.0      0.01754     48.33746    56.40582
  59.0      0.01695     48.33083    56.67812
  49.0      0.02041     48.32419    56.94841
  58.0      0.01724     48.31755    57.19254
  63.0      0.01587     48.31089    57.40477
  55.0      0.01818     48.30423    57.55893
  59.0      0.01695     48.29757    57.63775
  71.0      0.01408     48.29090    57.62851
  65.0      0.01538     48.28421    57.52502
  68.0      0.01471     48.27753    57.32864
  60.0      0.01667     48.27084    57.04782
  56.0      0.01786     48.26413    56.69641
  57.0      0.01754     48.25742    56.29148
  50.0      0.02000     48.25070    55.85073
  46.0      0.02174     48.24398    55.39073
  60.0      0.01667     48.23725    54.92570
  62.0      0.01613     48.23051    54.46695
  69.0      0.01449     48.22377    54.02292
  54.0      0.01852     48.21702    53.59953
  51.0      0.01961     48.21026    53.20057
  47.0      0.02128     48.20349    52.82820
  52.0      0.01923     48.19672    52.48334
  58.0      0.01724     48.18994    52.16603
  58.0      0.01724     48.18315    51.87564
  57.0      0.01754     48.17636    51.61112
  59.0      0.01695     48.16956    51.37114
  54.0      0.01852     48.16275    51.15420
  47.0      0.02128     48.15594    50.95865
  48.0      0.02083     48.14912    50.78288
  61.0      0.01639     48.14228    50.62520
  51.0      0.01961     48.13544    50.48401
  51.0      0.01961     48.12860    50.35780
  52.0      0.01923     48.12175    50.24508
  66.0      0.01515     48.11489    50.14450
  60.0      0.01667     48.10802    50.05483
  43.0      0.02326     48.10115    49.97496
  56.0      0.01786     48.09427    49.90385
  46.0      0.02174     48.08739    49.84062
  46.0      0.02174     48.08049    49.78447
  58.0      0.01724     48.07359    49.73474
  58.0      0.01724     48.06668    49.69080
  44.0      0.02273     48.05976    49.65218
  46.0      0.02174     48.05285    49.61847
  53.0      0.01887     48.04592    49.58928
  56.0      0.01786     48.03898    49.56433
  58.0      0.01724     48.03203    49.54343
  54.0      0.01852     48.02508    49.52639
  53.0      0.01887     48.01812    49.51307
  48.0      0.02083     48.01115    49.50343
  60.0      0.01667     48.00418    49.49741
  61.0      0.01639     47.99720    49.49504
  57.0      0.01754     47.99022    49.49636
  49.0      0.02041     47.98322    49.50147
  69.0      0.01449     47.97622    49.51055
  57.0      0.01754     47.96921    49.52376
  51.0      0.01961     47.96220    49.54138
  48.0      0.02083     47.95517    49.56370
  56.0      0.01786     47.94814    49.59114
  58.0      0.01724     47.94110    49.62415
  63.0      0.01587     47.93406    49.66323
  59.0      0.01695     47.92701    49.70908
  52.0      0.01923     47.91995    49.76240
  62.0      0.01613     47.91288    49.82399
  51.0      0.01961     47.90580    49.89480
  57.0      0.01754     47.89873    49.97586
  51.0      0.01961     47.89164    50.06833
  68.0      0.01471     47.88454    50.17341
  56.0      0.01786     47.87744    50.29246
  51.0      0.01961     47.87033    50.42689
  53.0      0.01887     47.86321    50.57815
  59.0      0.01695     47.85608    50.74777
  58.0      0.01724     47.84895    50.93726
  62.0      0.01613     47.84182    51.14811
  63.0      0.01587     47.83467    51.38169
  54.0      0.01852     47.82752    51.63926
  65.0      0.01538     47.82035    51.92665
  51.0      0.01961     47.81319    52.24109
  55.0      0.01818     47.80601    52.57482
  40.0      0.02500     47.79883    52.93342
  57.0      0.01754     47.79164    53.31509
  50.0      0.02000     47.78444    53.71661
  77.0      0.01299     47.77724    54.13292
  58.0      0.01724     47.77003    54.55667
  57.0      0.01754     47.76281    54.97797
  52.0      0.01923     47.75558    55.38416
  63.0      0.01587     47.74835    55.76020
  53.0      0.01887     47.74111    56.08942
  64.0      0.01562     47.73386    56.35505
  70.0      0.01429     47.72660    56.54117
  56.0      0.01786     47.71934    56.63938
  71.0      0.01408     47.71207    56.64388
  60.0      0.01667     47.70479    56.55684
  62.0      0.01613     47.69751    56.38708
  62.0      0.01613     47.69021    56.14851
  53.0      0.01887     47.68291    55.85810
  58.0      0.01724     47.67561    55.53370
  63.0      0.01587     47.66830    55.19230
  68.0      0.01471     47.66098    54.84872
  55.0      0.01818     47.65364    54.51525
  50.0      0.02000     47.64631    54.20152
  70.0      0.01429     47.63897    53.91464
  60.0      0.01667     47.63161    53.65973
  59.0      0.01695     47.62426    53.43972
  62.0      0.01613     47.61689    53.25784
  57.0      0.01754     47.60952    53.11469
  58.0      0.01724     47.60214    53.01055
  71.0      0.01408     47.59476    52.94510
  64.0      0.01562     47.58736    52.91726
  56.0      0.01786     47.57995    52.92537
  57.0      0.01754     47.57254    52.96703
  54.0      0.01852     47.56513    53.03910
  50.0      0.02000     47.55770    53.13817
  56.0      0.01786     47.55027    53.25799
  56.0      0.01786     47.54284    53.39330
  57.0      0.01754     47.53539    53.53732
  53.0      0.01887     47.52794    53.68255
  59.0      0.01695     47.52047    53.82082
  55.0      0.01818     47.51301    53.94366
  58.0      0.01724     47.50554    54.04237
  49.0      0.02041     47.49805    54.10855
  63.0      0.01587     47.49056    54.13449
  62.0      0.01613     47.48307    54.11393
  60.0      0.01667     47.47556    54.04292
  48.0      0.02083     47.46804    53.92043
  47.0      0.02128     47.46052    53.74882
  54.0      0.01852     47.45300    53.53354
  66.0      0.01515     47.44546    53.28244
  55.0      0.01818     47.43792    53.00481
  46.0      0.02174     47.43037    52.71017
  59.0      0.01695     47.42282    52.40742
  47.0      0.02128     47.41525    52.10421
  38.0      0.02632     47.40768    51.80673
  60.0      0.01667     47.40009    51.51958
  53.0      0.01887     47.39251    51.24604
  57.0      0.01754     47.38491    50.98817
  47.0      0.02128     47.37732    50.74720
  43.0      0.02326     47.36970    50.52357
  53.0      0.01887     47.36208    50.31723
  53.0      0.01887     47.35446    50.12780
  63.0      0.01587     47.34683    49.95460
  49.0      0.02041     47.33919    49.79680
  55.0      0.01818     47.33154    49.65348
  52.0      0.01923     47.32390    49.52367
  57.0      0.01754     47.31623    49.40631
  56.0      0.01786     47.30856    49.30045
  62.0      0.01613     47.30088    49.20509
  68.0      0.01471     47.29321    49.11929
  64.0      0.01562     47.28551    49.04219
  49.0      0.02041     47.27781    48.97295
  56.0      0.01786     47.27011    48.91081
  58.0      0.01724     47.26240    48.85511
  57.0      0.01754     47.25467    48.80519
  53.0      0.01887     47.24694    48.76052
  46.0      0.02174     47.23921    48.72063
  47.0      0.02128     47.23147    48.68504
  49.0      0.02041     47.22372    48.65344
  63.0      0.01587     47.21596    48.62548
  58.0      0.01724     47.20819    48.60090
  53.0      0.01887     47.20042    48.57946
  48.0      0.02083     47.19264    48.56099
  55.0      0.01818     47.18485    48.54538
  52.0      0.01923     47.17706    48.53245
  58.0      0.01724     47.16925    48.52215
  62.0      0.01613     47.16144    48.51442
  50.0      0.02000     47.15363    48.50923
  57.0      0.01754     47.14579    48.50655
  51.0      0.01961     47.13797    48.50643
  50.0      0.02000     47.13012    48.50891
  45.0      0.02222     47.12228    48.51402
  39.0      0.02564     47.11442    48.51825
  65.0      0.01538     47.10655    48.52900
  63.0      0.01587     47.09869    48.54277
  59.0      0.01695     47.09081    48.55973
  53.0      0.01887     47.08292    48.58015
  65.0      0.01538     47.07503    48.60427
  60.0      0.01667     47.06713    48.63241
  54.0      0.01852     47.05922    48.66497
  56.0      0.01786     47.05130    48.71070
  55.0      0.01818     47.04338    48.75354
  43.0      0.02326     47.03545    48.80237
  57.0      0.01754     47.02750    48.85784
  55.0      0.01818     47.01957    48.92079
  54.0      0.01852     47.01160    48.99207
  44.0      0.02273     47.00365    49.07269
  62.0      0.01613     46.99567    49.16372
  52.0      0.01923     46.98770    49.26640
  52.0      0.01923     46.97972    49.38202
  55.0      0.01818     46.97173    49.51199
  54.0      0.01852     46.96372    49.65786
  53.0      0.01887     46.95572    49.82117
  39.0      0.02564     46.94770    50.00354
  43.0      0.02326     46.93968    50.20665
  60.0      0.01667     46.93165    50.43970
  42.0      0.02381     46.92362    50.68912
  55.0      0.01818     46.91557    50.96391
  54.0      0.01852     46.90752    51.26530
  61.0      0.01639     46.89946    51.59423
  52.0      0.01923     46.89139    51.95115
  48.0      0.02083     46.88332    52.33583
  61.0      0.01639     46.87524    52.74720
  58.0      0.01724     46.86714    53.18289
  60.0      0.01667     46.85905    53.63891
  54.0      0.01852     46.85094    54.10929
  55.0      0.01818     46.84283    54.58548
  57.0      0.01754     46.83471    55.05613
  55.0      0.01818     46.82657    55.50700
  58.0      0.01724     46.81844    55.92119
  61.0      0.01639     46.81029    56.28019
  58.0      0.01724     46.80214    56.56538
  67.0      0.01493     46.79398    56.76018
  57.0      0.01754     46.78582    56.85234
  66.0      0.01515     46.77764    56.83590
  70.0      0.01429     46.76946    56.71220
  56.0      0.01786     46.76127    56.48968
  62.0      0.01613     46.75308    56.18246
  68.0      0.01471     46.74487    55.80820
  47.0      0.02128     46.73666    55.38585
  66.0      0.01515     46.72844    54.93372
  70.0      0.01429     46.72021    54.46793
  67.0      0.01493     46.71197    54.00200
  55.0      0.01818     46.70373    53.54641
  66.0      0.01515     46.69548    53.10897
  49.0      0.02041     46.68722    52.69514
  49.0      0.02041     46.67895    52.30846
  59.0      0.01695     46.67068    51.95102
  63.0      0.01587     46.66240    51.62257
  62.0      0.01613     46.65411    51.32569
  50.0      0.02000     46.64581    51.05872
  60.0      0.01667     46.63751    50.82077
  59.0      0.01695     46.62919    50.61065
  64.0      0.01562     46.62087    50.42701
  57.0      0.01754     46.61255    50.26825
  64.0      0.01562     46.60421    50.13272
  54.0      0.01852     46.59587    50.01865
  51.0      0.01961     46.58751    49.92413
  72.0      0.01389     46.57916    49.84717
  50.0      0.02000     46.57079    49.78561
  62.0      0.01613     46.56242    49.73713
  58.0      0.01724     46.55403    49.69920
  53.0      0.01887     46.54564    49.66919
  59.0      0.01695     46.53724    49.64425
  63.0      0.01587     46.52884    49.62166
  62.0      0.01613     46.52043    49.59880
  59.0      0.01695     46.51201    49.57354
  51.0      0.01961     46.50358    49.54436
  65.0      0.01538     46.49514    49.51048
  61.0      0.01639     46.48671    49.47202
  59.0      0.01695     46.47824    49.42978
  65.0      0.01538     46.46978    49.38516
  51.0      0.01961     46.46133    49.33986
  54.0      0.01852     46.45285    49.29573
  49.0      0.02041     46.44436    49.25452
  54.0      0.01852     46.43587    49.21789
  47.0      0.02128     46.42737    49.18720
  58.0      0.01724     46.41887    49.16362
  52.0      0.01923     46.41036    49.14820
  54.0      0.01852     46.40184    49.14179
  44.0      0.02273     46.39331    49.14521
  54.0      0.01852     46.38477    49.15923
  55.0      0.01818     46.37622    49.18461
  50.0      0.02000     46.36768    49.22221
  53.0      0.01887     46.35911    49.27286
  57.0      0.01754     46.35054    49.33757
  55.0      0.01818     46.34197    49.41737
  57.0      0.01754     46.33339    49.51350
  44.0      0.02273     46.32479    49.62716
  45.0      0.02222     46.31619    49.75978
  43.0      0.02326     46.30759    49.91281
  60.0      0.01667     46.29897    50.08783
  51.0      0.01961     46.29034    50.28644
  50.0      0.02000     46.28172    50.51028
  54.0      0.01852     46.27308    50.76096
  41.0      0.02439     46.26444    51.04005
  54.0      0.01852     46.25578    51.34892
  62.0      0.01613     46.24712    51.68882
  47.0      0.02128     46.23845    52.06052
  60.0      0.01667     46.22977    52.46434
  61.0      0.01639     46.22108    52.89987
  52.0      0.01923     46.21239    53.36571
  58.0      0.01724     46.20369    53.85905
  56.0      0.01786     46.19498    54.37538
  60.0      0.01667     46.18627    54.90791
  57.0      0.01754     46.17754    55.44716
  57.0      0.01754     46.16880    55.98066
  57.0      0.01754     46.16006    56.49276
  49.0      0.02041     46.15132    56.96509
  59.0      0.01695     46.14257    57.37749
  69.0      0.01449     46.13380    57.70965
  68.0      0.01471     46.12503    57.94333
  55.0      0.01818     46.11625    58.06491
  64.0      0.01562     46.10746    58.06727
  70.0      0.01429     46.09867    57.95114
  68.0      0.01471     46.08987    57.72490
  78.0      0.01282     46.08105    57.40324
  66.0      0.01515     46.07223    57.00497
  65.0      0.01538     46.06341    56.55068
  53.0     .            .           .
_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  256.546    247.439    180.00   8.20781  12.19
   0   1   1 o  224.841    174.766     0.00    5.26069   9.23
   1   1   0 o  135.750    74.779     180.00   4.73878   2.10
   0   2   0 o  768.820    374.451    180.00   4.10391   9.04
   1   1   1 o  526.596    343.320     0.00    3.89777  11.32
   0   2   1 o  214.973    204.281     0.00    3.52093   3.72
   0   0   2 o  15585.100  16985.619  180.00   3.42674  46.19
   0   1   2 o  460.009    605.879    180.00   3.16221   7.38
   1   2   0 o  2398.952   2560.601   180.00   3.10226  16.16
   2   1   0 o  35.144     38.364     180.00   3.10226   0.32
   1   2   1 o  9023.784   9222.126   180.00   2.82621  99.48
   2   1   1 o  4018.241   4106.968   180.00   2.82621  44.50
   1   1   2 o  6821.278   6847.984    0.00    2.77680  76.96
   0   3   0 o  19771.703  19787.615   0.00    2.73594 100.00
   0   2   2 o  3621.921   3411.937   180.00   2.63035  34.62
   0   3   1 o  1029.548   687.475     0.00    2.54095   8.62
   2   2   0 o  459.769    222.098     0.00    2.36939   1.68
   2   1   2 o  444.915    398.014     0.00    2.29981   2.99
   1   2   2 o  898.271    802.766    180.00   2.29981   6.09
   1   3   0 o  1408.695   1320.074   180.00   2.27644   4.63
   3   1   0 o  9056.763   8495.516    0.00    2.27644  29.32
   2   2   1 o  274.465    209.299    180.00   2.23934   1.82
   0   1   3 o  134.135    55.655      0.00    2.20084   0.86
   3   1   1 o  1548.616   1193.435    0.00    2.16038   9.31
   1   3   1 o  339.357    266.864    180.00   2.16038   1.90
   0   3   2 o  577.229    389.805     0.00    2.13807   3.29
   1   1   3 o  1780.257   1345.816    0.00    2.05785   9.92
   0   4   0 o  866.488    662.045     0.00    2.05195   2.34
   0   2   3 o  1358.829   1025.663    0.00    1.99607   6.97
   0   4   1 o  77.548     59.559      0.00    1.96574   0.40
   2   2   2 o  9719.213   9212.036    0.00    1.94889  47.31
   3   1   2 o  2202.220   2047.334   180.00   1.89617   9.98
   1   3   2 o  2053.174   1909.836   180.00   1.89617   9.24
   3   2   0 o  2634.971   2567.096   180.00   1.88300   5.70
   2   3   0 o   1.610      1.423      0.00    1.88300   0.02
   2   1   3 o  3354.074   3299.832    0.00    1.83954  14.81
   1   2   3 o  7463.788   7343.829    0.00    1.83954  32.75
   2   3   1 o  2821.660   2923.533    0.00    1.81572  11.48
   3   2   1 o  2888.264   2993.046    0.00    1.81572  11.81
   1   4   0 o  5355.519   4958.730    0.00    1.79109  10.37
   4   1   0 o  5134.776   4747.604    0.00    1.79109  10.12
   0   4   2 o  3988.160   4041.971   180.00   1.76046  15.54
   0   3   3 o  487.381    505.244    180.00   1.75356   1.85
   1   4   1 o  65.908     90.328      0.00    1.73289   0.24
   4   1   1 o  24.124     33.847      0.00    1.73289   0.10
   0   0   4 o  31420.773  33800.605   0.00    1.71337  20.19
   0   1   4 o  402.251    597.340    180.00   1.67722   1.49
   2   3   2 o  2219.146   2770.931   180.00   1.65026   7.37
   3   2   2 o  23.069     28.781     180.00   1.65026   0.08
   2   2   3 o  25.159     31.277     180.00   1.64458   0.07
   0   5   0 o  75.917     69.688      0.00    1.64156   0.14
   3   1   3 o  682.078    858.930    180.00   1.61253   2.25
   1   3   3 o  972.417    1215.263   180.00   1.61253   3.09
   1   1   4 o  15.403     20.495      0.00    1.61129   0.05
   0   5   1 o  705.882    890.158     0.00    1.59641   2.05
   1   4   2 o  345.752    368.574     0.00    1.58734   1.13
   4   1   2 o  11.504     12.529      0.00    1.58734   0.05
   0   2   4 o  79.113     114.424    180.00   1.58111   0.32
   3   3   0 o  711.809    1056.737    0.00    1.57959   1.09
   4   2   0 o  3385.823   4141.526   180.00   1.55113   4.79
   2   4   0 o  23.184     32.994     180.00   1.55113   0.06
   3   3   1 o  1376.574   1483.577    0.00    1.53924   3.86
   0   4   3 o  -3.983      7.294     180.00   1.52656   0.00
   2   4   1 o  372.488    413.362    180.00   1.51287   0.97
   4   2   1 o  1004.024   1119.338   180.00   1.51287   2.75
   2   1   4 o  1553.973   1592.126   180.00   1.49983   4.32
   1   2   4 o  881.091    904.058    180.00   1.49983   2.60
   0   5   2 o  4538.449   4228.149   180.00   1.48046  11.64
   5   1   0 o   1.183      0.723      0.00    1.47417   0.01
   1   5   0 o  1352.112   1272.861   180.00   1.47417   1.73
   2   3   3 o  3058.162   3000.043   180.00   1.45303   7.62
   3   2   3 o  220.902    216.090    180.00   1.45303   0.63
   0   3   4 o  3935.476   3812.732    0.00    1.45212  10.31
   1   5   1 o  4011.088   4048.610   180.00   1.44120   9.64
   5   1   1 o  533.454    538.586    180.00   1.44120   1.32
   3   3   2 o  616.325    855.672     0.00    1.43452   1.63
   4   2   2 o  271.237    316.286     0.00    1.41310   0.64
   2   4   2 o  529.466    613.614     0.00    1.41310   1.20
   4   1   3 o  332.787    398.796    180.00   1.40953   0.77
   1   4   3 o  187.153    223.939    180.00   1.40953   0.43
   2   2   4 o  -1.807     20.452     180.00   1.38840   0.00
   1   3   4 o  33.613     229.682    180.00   1.36895   0.12
   3   1   4 o  20.317     77.063      0.00    1.36895   0.03
   0   6   0 o  49.188     495.414     0.00    1.36797   0.09
   5   1   2 o  391.202    541.879    180.00   1.35418   0.83
   1   5   2 o  695.467    962.602     0.00    1.35418   1.47
   0   1   5 o  50.533     54.416      0.00    1.35197   0.11
   3   4   0 o  209.098    258.471    180.00   1.34936   0.21
   4   3   0 o  216.497    268.026     0.00    1.34936   0.22
   0   6   1 o   0.919      4.861     180.00   1.34151   0.00
   0   5   3 o  76.400     151.990     0.00    1.33309   0.16
   4   3   1 o  164.438    156.860    180.00   1.32394   0.32
   3   4   1 o  2520.523   2403.175    0.00    1.32394   4.92
   1   1   5 o  232.459    265.769     0.00    1.31672   0.48
   0   4   4 o  84.868     92.159      0.00    1.31517   0.19
   2   5   0 o  4177.595   4510.253    0.00    1.31430   4.03
   5   2   0 o  1390.496   1499.837    0.00    1.31430   1.33
   0   2   5 o  306.542    215.468     0.00    1.30010   0.61
   3   3   3 o  88.183     51.097     180.00   1.29926   0.20
   5   2   1 o  306.385    301.420    180.00   1.29078   0.60
   2   5   1 o  936.484    921.864    180.00   1.29078   1.78
   4   2   3 o  2893.015   2458.781    0.00    1.28328   5.42
   2   4   3 o  385.359    328.163     0.00    1.28328   0.71
   0   6   2 o  999.829    815.549     0.00    1.27048   1.92
   2   3   4 o  11.260      9.134      0.00    1.26727   0.03
   3   2   4 o  1239.573   1083.098   180.00   1.26727   2.36
   4   3   2 o  2758.692   2450.619   180.00   1.25552   4.88
   3   4   2 o  70.124     60.747     180.00   1.25552   0.15
   2   1   5 o  1165.065   983.647    180.00   1.25377   2.23
   1   2   5 o  2681.333   2265.705   180.00   1.25377   5.11
   1   6   0 o  1522.429   1326.589   180.00   1.25168   1.33
   6   1   0 o  770.124    668.231    180.00   1.25168   0.69
   1   5   3 o  3269.977   2917.106    0.00    1.23866   5.81
   5   1   3 o  57.363     49.399      0.00    1.23866   0.13
   1   4   4 o  1593.538   1393.811    0.00    1.23810   2.85
   4   1   4 o  2495.666   2179.613    0.00    1.23810   4.52
   1   6   1 o  186.520    189.129    180.00   1.23131   0.33
   6   1   1 o  339.307    343.794    180.00   1.23131   0.57
   2   5   2 o  762.370    611.712     0.00    1.22714   1.33
   5   2   2 o  5560.488   4490.575    0.00    1.22714   9.43
   0   3   5 o  164.719    113.080     0.00    1.22550   0.29
   2   2   5 o  437.666    170.127    180.00   1.18647   0.72
   0   5   4 o  406.765    185.412     0.00    1.18533   0.66
   4   4   0 o  7040.772   3386.372    0.00    1.18470   5.52
   1   6   2 o   0.025      0.000      0.00    1.17570   0.00
   6   1   2 o  793.781    476.693     0.00    1.17570   1.22
   1   3   5 o  264.026    172.517    180.00   1.17426   0.41
   3   1   5 o  637.011    403.164     0.00    1.17426   1.05
   0   6   3 o  109.535    68.279     180.00   1.17364   0.17
   3   5   0 o  161.509    105.256     0.00    1.17254   0.13
   5   3   0 o  1401.213   917.048     0.00    1.17254   1.08
   0   7   0 o   0.142      0.046     180.00   1.17254   0.00
   4   4   1 o  1157.952   885.176    180.00   1.16738   1.74
   3   4   3 o  4086.323   2990.717   180.00   1.16182   6.28
   4   3   3 o   8.784      6.237      0.00    1.16182   0.01
   3   3   4 o  730.239    518.262     0.00    1.16136   1.15
   5   3   1 o  36.078     15.968      0.00    1.15575   0.05
   0   7   1 o   0.246      0.001      0.00    1.15575   0.00
   3   5   1 o  196.387    85.664     180.00   1.15575   0.29
   4   2   4 o  2813.039   2162.778   180.00   1.14991   4.44
   2   4   4 o  1764.190   1355.996   180.00   1.14991   2.79
   0   0   6 o  11938.202  8381.599   180.00   1.14225   3.18
   0   4   5 o  89.778     58.863      0.00    1.13979   0.14
   2   5   3 o  1390.094   875.980     0.00    1.13922   2.09
   5   2   3 o  355.755    220.005     0.00    1.13922   0.55
   2   6   0 o  67.580     33.939     180.00   1.13822   0.05
   6   2   0 o  417.483    203.295    180.00   1.13822   0.32
   0   1   6 o  907.975    330.258    180.00   1.13135   1.43
   6   2   1 o  55.278     19.843     180.00   1.12284   0.08
   2   6   1 o  189.478    67.176      0.00    1.12284   0.27
   4   4   2 o  380.165    282.205    180.00   1.11967   0.55
   1   5   4 o  2861.144   2149.685   180.00   1.11748   4.33
   5   1   4 o  115.513    84.008     180.00   1.11748   0.19
   1   1   6 o  3121.033   2664.212    0.00    1.11044   4.95
   0   7   2 o  1441.305   1317.901   180.00   1.10940   2.10
   3   5   2 o  1963.316   1794.929   180.00   1.10940   2.87
   5   3   2 o  2659.207   2429.358   180.00   1.10940   3.92
   3   2   5 o  1642.410   1426.714    0.00    1.10818   2.52
   2   3   5 o  810.707    703.109     0.00    1.10818   1.26
   0   2   6 o  496.571    280.252    180.00   1.10042   0.76
   1   6   3 o  23.221     11.730     180.00   1.09771   0.04
   6   1   3 o  564.184    328.944     0.00    1.09771   0.79
   4   1   5 o   4.971      2.743      0.00    1.08852   0.01
   1   4   5 o  25.878     15.277      0.00    1.08852   0.04
   7   1   0 o  4657.268   3379.741    0.00    1.08715   3.32
   1   7   0 o  703.773    508.422     0.00    1.08715   0.51
   2   6   2 o  1650.067   909.573    180.00   1.08019   2.27
   6   2   2 o  121.411    66.486      0.00    1.08019   0.17
   1   7   1 o  101.803    32.146     180.00   1.07373   0.14
   7   1   1 o  94.721     32.509      0.00    1.07373   0.13
   1   2   6 o   1.905      1.385     180.00   1.07190   0.00
   2   1   6 o  372.217    256.563    180.00   1.07190   0.55
   0   6   4 o  675.846    297.500     0.00    1.06903   0.94
   4   3   4 o  184.540    94.465      0.00    1.06008   0.25
   3   4   4 o  784.178    392.593    180.00   1.06008   1.09
   0   3   6 o  254.672    84.235     180.00   1.05407   0.36
   0   5   5 o  632.340    552.111     0.00    1.05214   0.89
   4   4   3 o   3.186      2.639      0.00    1.05169   0.01
   5   4   0 o  160.001    93.537     180.00   1.05090   0.11
   4   5   0 o  79.690     48.095      0.00    1.05090   0.05
   0   7   3 o  425.204    420.657    180.00   1.04316   0.59
   3   5   3 o  183.221    181.261     0.00    1.04316   0.25
   5   3   3 o  41.711     41.270     180.00   1.04316   0.06
   2   5   4 o  811.910    839.355     0.00    1.04283   1.17
   5   2   4 o   0.058      0.086     180.00   1.04283   0.00
   4   5   1 o  481.818    460.016    180.00   1.03876   0.67
   5   4   1 o  643.277    614.794     0.00    1.03876   0.88
   3   3   5 o  879.841    777.321     0.00    1.03526   1.28
   3   6   0 o   1.727      1.241     180.00   1.03409   0.00
   6   3   0 o  85.394     74.719     180.00   1.03409   0.06
   7   1   2 o  295.649    245.862    180.00   1.03625   0.41
   1   7   2 o  1217.683   1010.654    0.00    1.03625   1.68
   2   2   6 o  2159.786   1601.482    0.00    1.02892   3.18
   4   2   5 o  403.908    337.186    180.00   1.02713   0.60
   2   4   5 o  138.870    117.037    180.00   1.02713   0.20
   0   8   0 o  1748.749   1753.070    0.00    1.02598   1.21
   6   3   1 o  410.550    481.956     0.00    1.02251   0.58
   3   6   1 o  1502.852   1761.832    0.00    1.02251   2.11
   1   3   6 o  34.112     46.469     180.00   1.02093   0.06
   3   1   6 o  1686.985   2167.019   180.00   1.02093   2.49
   6   2   3 o  25.535     24.627      0.00    1.01877   0.03
   2   6   3 o  133.380    128.765     0.00    1.01877   0.18
   0   8   1 o   8.004     13.167     180.00   1.01467   0.01
   6   1   4 o  1292.326   1344.694   180.00   1.01071   1.86
   1   6   4 o  712.145    741.364    180.00   1.01071   1.04
   5   4   2 o  145.798    140.609    180.00   1.00472   0.21
   4   5   2 o  97.409     93.811     180.00   1.00472   0.14
   1   5   5 o  1893.576   1632.560   180.00   1.00382   2.74
   5   1   5 o  313.151    269.248    180.00   1.00382   0.46
   7   2   0 o  458.386    411.797    180.00   1.00274   0.32
   2   7   0 o  496.420    445.320    180.00   1.00274   0.35
   0   4   6 o  851.248    922.004    180.00   0.99803   1.33
   2   7   1 o  217.391    358.264     0.00    0.99218   0.34
   7   2   1 o  10.643     18.953      0.00    0.99218   0.02
   6   3   2 o  1367.786   1574.851    0.00    0.98999   1.99
   3   6   2 o  1359.163   1563.495    0.00    0.98999   1.96
   0   8   2 o  2092.536   2592.338   180.00   0.98287   3.05
   7   1   3 o  186.779    352.241    180.00   0.98166   0.26
   1   7   3 o   0.128      1.104      0.00    0.98166   0.00
   2   3   6 o  351.889    544.474    180.00   0.97661   0.55
   3   2   6 o   1.539      2.231      0.00    0.97661   0.00
   4   4   4 o  1593.408   2236.370    0.00    0.97444   2.45
   0   1   7 o  -0.685      4.664     180.00   0.97218   0.00
   0   6   5 o   2.507      3.826     180.00   0.96826   0.00
   0   7   4 o   2.770      4.350      0.00    0.96765   0.00
   3   5   4 o  38.857     64.893      0.00    0.96765   0.06
   5   3   4 o  170.501    291.573     0.00    0.96765   0.26
   1   4   6 o  129.594    128.833     0.00    0.96307   0.21
   4   1   6 o  68.012     67.632      0.00    0.96307   0.10
   7   2   2 o  29.970     52.873     180.00   0.96239   0.04
   2   7   2 o   8.007     16.508      0.00    0.96239   0.01
   4   3   5 o  42.625     76.741     180.00   0.96160   0.06
   3   4   5 o  412.309    755.075     0.00    0.96160   0.64
   1   8   0 o  53.753     286.373     0.00    0.96065   0.04
   8   1   0 o   5.196     23.458     180.00   0.96065   0.00
   1   1   7 o  -3.552      1.265      0.00    0.95882   0.00
   5   4   3 o  222.948    254.122    180.00   0.95473   0.32
   4   5   3 o  231.589    264.748     0.00    0.95473   0.34
   0   2   7 o   7.440      9.635      0.00    0.95234   0.01
   1   8   1 o  -5.266     118.777    180.00   0.95135   0.00
   8   1   1 o   0.573     102.594    180.00   0.95135   0.00
   5   2   5 o  74.198     120.309    180.00   0.94866   0.13
   2   5   5 o  212.127    334.444    180.00   0.94866   0.34
   6   2   4 o  466.575    631.830    180.00   0.94808   0.73
   2   6   4 o   0.304      1.901     180.00   0.94808   0.01
   5   5   0 o  981.306    1293.906    0.00    0.94776   0.71
   6   3   3 o  -1.845      0.024     180.00   0.94207   0.01
   3   6   3 o  425.836    600.947    180.00   0.94207   0.67
   4   6   0 o  42.483     57.559      0.00    0.94150   0.03
   6   4   0 o  233.096    319.647    180.00   0.94150   0.18
   5   5   1 o  182.976    412.211    180.00   0.93882   0.30
   0   5   6 o  553.390    683.608    180.00   0.93760   0.91
   0   8   3 o  15.795     62.461      0.00    0.93592   0.03
   1   2   7 o  929.337    1067.934    0.00    0.93368   1.51
   2   1   7 o  508.259    584.820     0.00    0.93368   0.83
   6   4   1 o  216.221    218.789     0.00    0.93274   0.32
   4   6   1 o   0.090      0.096      0.00    0.93274   0.00
   3   3   6 o  448.999    495.445     0.00    0.92560   0.74
   1   8   2 o   9.319     14.512     180.00   0.92499   0.02
   8   1   2 o  349.502    490.341    180.00   0.92499   0.56
   6   1   5 o  74.066     103.469    180.00   0.92429   0.12
   1   6   5 o  89.800     126.630    180.00   0.92429   0.15
   3   7   0 o  343.297    551.359    180.00   0.92345   0.27
   7   3   0 o   2.006      4.509     180.00   0.92345   0.00
   0   3   7 o  33.128     54.880     180.00   0.92182   0.05
   4   2   6 o  140.709    183.199     0.00    0.91977   0.23
   2   4   6 o  75.821     97.808     180.00   0.91977   0.12
   7   2   3 o  95.014     128.934    180.00   0.91819   0.15
   2   7   3 o  88.006     124.622    180.00   0.91819   0.16
   1   7   4 o  76.854     98.873      0.00    0.91796   0.14
   7   1   4 o  1612.801   2029.671    0.00    0.91796   2.61
   3   7   1 o  147.394    173.974     0.00    0.91518   0.25
   7   3   1 o  110.265    129.747     0.00    0.91518   0.18
   5   5   2 o  461.438    749.527     0.00    0.91346   0.77
   0   9   0 o  381.121    501.842     0.00    0.91198   0.31
   6   4   2 o  71.956     38.053     180.00   0.90786   0.10
   4   6   2 o  77.666     38.037     180.00   0.90786   0.12
   2   2   7 o  25.715     13.313      0.00    0.90486   0.04
   0   9   1 o  330.081    242.315     0.00    0.90401   0.51
   5   1   6 o  334.139    269.116    180.00   0.90292   0.54
   1   5   6 o  18.392     14.618      0.00    0.90292   0.03
   1   3   7 o  23.591     15.250     180.00   0.89941   0.04
   3   1   7 o  357.410    233.634    180.00   0.89941   0.60
   4   4   5 o  646.446    595.005    180.00   0.89631   1.03
   5   4   4 o  143.541    122.061    180.00   0.89582   0.24
   4   5   4 o  84.025     71.318     180.00   0.89582   0.14
   2   8   0 o  959.763    760.696     0.00    0.89555   0.77
   8   2   0 o  372.525    298.037     0.00    0.89555   0.29
   7   3   2 o  251.964    74.407     180.00   0.89164   0.39
   3   7   2 o  28.533      9.429     180.00   0.89164   0.04
   5   3   5 o   6.289      2.179      0.00    0.89101   0.01
   3   5   5 o  59.008     19.798     180.00   0.89101   0.09
   0   7   5 o  55.790     20.344     180.00   0.89101   0.09
   2   8   1 o  188.589    87.287      0.00    0.88800   0.29
   8   2   1 o  414.690    189.430     0.00    0.88800   0.65
   8   1   3 o  45.323     11.409     180.00   0.88554   0.07
   1   8   3 o  309.856    79.504      0.00    0.88554   0.48
   0   4   7 o  127.674    29.075     180.00   0.88364   0.22
   6   3   4 o  47.211     11.748     180.00   0.88534   0.08
   3   6   4 o  10.993      2.230     180.00   0.88534   0.02
   0   9   2 o  673.058    429.230     0.00    0.88130   1.12
   0   8   4 o  928.392    569.155     0.00    0.88023   1.56
   0   6   6 o  1193.410   530.735     0.00    0.87678   2.09
   6   2   5 o  10.069      5.094     180.00   0.87567   0.02
   2   6   5 o  174.199    87.749      0.00    0.87567   0.29
   5   5   3 o  633.834    309.756     0.00    0.87541   1.06
   3   4   6 o  115.879    49.062     180.00   0.87182   0.22
   4   3   6 o  1289.596   590.933    180.00   0.87182   2.28
   6   4   3 o  204.894    63.134     180.00   0.87047   0.35
   4   6   3 o   7.096      2.181     180.00   0.87047   0.01
   3   2   7 o  382.849    214.633    180.00   0.86866   0.72
   2   3   7 o  889.089    505.680    180.00   0.86866   1.64
_reflns_number_total                   312
_reflns_limit_h_min                    0
_reflns_limit_h_max                    9
_reflns_limit_k_min                    0
_reflns_limit_k_max                    9
_reflns_limit_l_min                    0
_reflns_limit_l_max                    8
_reflns_d_resolution_high              0.869
_reflns_d_resolution_low               8.208
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
