data_APS-27_publ

_pd_block_id
  2010-01-22T10:53|APS-27|Matthias_Gottschalk|STOE_Stadi_P

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2010-01-22T10:53
_audit_author_name                     "Matthias Gottschalk"
_audit_update_record
; 2010-01-22T10:53  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                0.02
_refine_ls_shift/su_mean               0.00
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           40
_refine_ls_goodness_of_fit_all         1.11
_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                         9.45631(11)
_cell_length_b                         9.45631
_cell_length_c                         6.85712(9)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           531.025(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       0.0024(6)    1.0        Uiso   0.0269(9)     4
Ca
Ca2    -0.0058(4)    0.24818(29)  0.25         1.0        Uiso   0.0294(8)     6
P 
P1      0.3679(4)    0.4009(4)    0.25         1.0        Uiso   0.0304(11)    6
O 
O1      0.4842(7)    0.3278(7)    0.25         1.0        Uiso   0.0175(21)    6
O 
O2      0.4665(7)    0.5916(7)    0.25         1.0        Uiso   0.0204(21)    6
O 
O3      0.2582(5)    0.3410(5)    0.0686(6)    1.0        Uiso   0.0216(15)   12
F 
F1      0.0          0.0          0.25         0.694(18)  Uiso   0.025(4)      2
Cl
Cl1     0.0          0.0          0.3812(28)   0.153(9)   Uiso   0.023(8)      4
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ca5 Cl0.31 F0.69 O12 P3"
_chemical_formula_weight               509.35
_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               3.462(8)  .     -2_664  N
  Ca1       Ca1               3.395(8)  .     -2_665  N
  Ca1       Ca2             3.9517(27)  .      1_655  N
  Ca1       Ca2             4.0306(27)  .      2_654  N
  Ca1       Ca2             3.9526(27)  .      3_665  N
  Ca1       Ca2             4.0311(27)  .      4_664  N
  Ca1       Ca2             3.9523(27)  .      5_555  N
  Ca1       Ca2             4.0314(27)  .      6_554  N
  Ca1       P1              3.6172(33)  .      1_555  N
  Ca1       P1              3.1992(31)  .      2_654  N
  Ca1       P1              3.6163(33)  .      3_655  N
  Ca1       P1              3.2000(31)  .      4_664  N
  Ca1       P1              3.6166(33)  .      5_665  N
  Ca1       P1              3.1995(31)  .      6_554  N
  Ca1       O1                2.402(5)  .      1_555  N
  Ca1       O1                2.402(5)  .      3_655  N
  Ca1       O1                2.402(5)  .      5_665  N
  Ca1       O2                2.445(5)  .      2_654  N
  Ca1       O2                2.446(5)  .      4_664  N
  Ca1       O2                2.445(5)  .      6_554  N
  Ca1       O3                2.835(4)  .     -1_665  N
  Ca1       O3                2.835(4)  .     -3_555  N
  Ca1       O3                2.834(4)  .     -5_655  N
  Ca2       Ca1             3.9517(27)  .      1_455  N
  Ca2       Ca1             4.0314(27)  .      2_555  N
  Ca2       Ca1             4.0311(27)  .     -1_665  N
  Ca2       Ca1             3.9526(27)  .     -2_565  N
  Ca2       Ca2             4.1705(12)  .      2_554  N
  Ca2       Ca2             4.1705(12)  .      2_555  N
  Ca2       Ca2               4.113(4)  .      3_555  N
  Ca2       Ca2               4.113(4)  .      5_555  N
  Ca2       Ca2             4.1705(12)  .      6_554  N
  Ca2       Ca2             4.1705(12)  .      6_555  N
  Ca2       P1                3.077(4)  .      1_555  N
  Ca2       P1                3.332(4)  .      3_555  N
  Ca2       P1                3.462(4)  .      5_565  N
  Ca2       O1                2.717(7)  .      3_555  N
  Ca2       O2                2.340(6)  .      5_565  N
  Ca2       O3                2.521(5)  .      1_555  N
  Ca2       O3                2.320(4)  .      2_555  N
  Ca2       O3                2.521(5)  .     -4_555  N
  Ca2       O3                2.320(4)  .     -5_555  N
  Ca2       F1              2.3746(22)  .      1_555  N
  Ca2       Cl1               2.539(7)  .      1_555  N
  Ca2       Cl1              3.469(14)  .      2_554  N
  Ca2       Cl1              3.469(14)  .     -1_556  N
  Ca2       Cl1               2.539(7)  .     -2_555  N
  P1        Ca1             3.6172(33)  .      1_555  N
  P1        Ca1             3.1995(31)  .      2_555  N
  P1        Ca1             3.2000(31)  .     -1_665  N
  P1        Ca1             3.6163(33)  .     -2_665  N
  P1        Ca2               3.077(4)  .      1_555  N
  P1        Ca2               3.462(4)  .      3_665  N
  P1        Ca2               3.332(4)  .      5_555  N
  P1        O1                1.566(7)  .      1_555  N
  P1        O2                1.562(6)  .      1_555  N
  P1        O3                1.535(4)  .      1_555  N
  P1        O3                1.535(4)  .     -4_555  N
  O1        Ca1               2.402(5)  .      1_555  N
  O1        Ca1               2.402(5)  .     -2_665  N
  O1        Ca2               2.717(7)  .      5_555  N
  O1        P1                1.566(7)  .      1_555  N
  O2        Ca1               2.445(5)  .      2_555  N
  O2        Ca1               2.446(5)  .     -1_665  N
  O2        Ca2               2.340(6)  .      3_665  N
  O2        P1                1.562(6)  .      1_555  N
  O3        Ca1               2.835(4)  .     -1_665  N
  O3        Ca2               2.521(5)  .      1_555  N
  O3        Ca2               2.320(4)  .      6_554  N
  O3        P1                1.535(4)  .      1_555  N
  F1        Ca2             2.3746(22)  .      1_555  N
  F1        Ca2             2.3746(22)  .      3_555  N
  F1        Ca2             2.3746(22)  .      5_555  N
  F1        Cl1              0.900(19)  .      1_555  N
  F1        Cl1              2.529(19)  .      2_554  N
  F1        Cl1              2.529(19)  .     -1_556  N
  F1        Cl1              0.900(19)  .     -2_555  N
  Cl1       Ca2               2.539(7)  .      1_555  N
  Cl1       Ca2              3.469(14)  .      2_555  N
  Cl1       Ca2               2.539(7)  .      3_555  N
  Cl1       Ca2              3.469(14)  .      4_555  N
  Cl1       Ca2               2.539(7)  .      5_555  N
  Cl1       Ca2              3.469(14)  .      6_555  N
  Cl1       F1               0.900(19)  .      1_555  N
  Cl1       F1               2.529(19)  .      2_555  N
  Cl1       Cl1                1.63(4)  .     -1_556  N
  Cl1       Cl1                1.80(4)  .     -2_555  N

loop_
      _geom_angle_atom_site_label_1
      _geom_angle_atom_site_label_2
      _geom_angle_atom_site_label_3
      _geom_angle
      _geom_angle_site_symmetry_1
      _geom_angle_site_symmetry_2
      _geom_angle_site_symmetry_3
      _geom_angle_publ_flag
  Ca1       Ca1       Ca1               179.9604     -2_664  .     -2_665  N
  Ca1       Ca1       P1                57.26(7)     -2_664  .      2_654  N
  Ca1       Ca1       P1                57.24(7)     -2_664  .      4_664  N
  Ca1       Ca1       P1                57.24(7)     -2_664  .      6_554  N
  Ca1       Ca1       O1              134.95(12)     -2_665  .      1_555  N
  Ca1       Ca1       O1              134.99(12)     -2_665  .      3_655  N
  Ca1       Ca1       O1              134.98(12)     -2_665  .      5_665  N
  Ca1       Ca1       O2               44.94(13)     -2_665  .      2_654  N
  Ca1       Ca1       O2               44.93(13)     -2_665  .      4_664  N
  Ca1       Ca1       O2               44.93(13)     -2_665  .      6_554  N
  Ca1       Ca1       O3               80.10(11)     -2_665  .     -1_665  N
  Ca1       Ca1       O3               80.10(11)     -2_665  .     -3_555  N
  Ca1       Ca1       O3               80.12(11)     -2_665  .     -5_655  N
  Ca1       Ca1       P1               122.77(7)     -2_665  .      2_654  N
  Ca1       Ca1       P1               122.74(7)     -2_665  .      4_664  N
  Ca1       Ca1       P1               122.74(7)     -2_665  .      6_554  N
  Ca1       Ca1       O1               45.02(12)     -2_666  .      1_555  N
  Ca1       Ca1       O1               45.03(12)     -2_666  .      3_655  N
  Ca1       Ca1       O1               45.04(12)     -2_666  .      5_665  N
  Ca1       Ca1       O2              135.08(13)     -2_666  .      2_654  N
  Ca1       Ca1       O2              135.04(13)     -2_666  .      4_664  N
  Ca1       Ca1       O2              135.07(13)     -2_666  .      6_554  N
  Ca1       Ca1       O3               99.89(11)     -2_666  .     -1_665  N
  Ca1       Ca1       O3               99.88(11)     -2_666  .     -3_555  N
  Ca1       Ca1       O3               99.91(11)     -2_666  .     -5_655  N
  P1        Ca1       P1               93.50(10)      2_654  .      4_664  N
  P1        Ca1       P1               93.51(10)      2_654  .      6_554  N
  P1        Ca1       O1              167.30(17)      2_654  .      1_555  N
  P1        Ca1       O1               97.27(12)      2_654  .      3_655  N
  P1        Ca1       O1               92.60(13)      2_654  .      5_665  N
  P1        Ca1       O2               28.30(13)      2_654  .      2_654  N
  P1        Ca1       O2               98.45(16)      2_654  .      4_664  N
  P1        Ca1       O2               65.47(16)      2_654  .      6_554  N
  P1        Ca1       O3               93.93(12)      2_654  .     -1_665  N
  P1        Ca1       O3              122.02(14)      2_654  .     -3_555  N
  P1        Ca1       O3                28.67(9)      2_654  .     -5_655  N
  P1        Ca1       P1               93.49(10)      4_664  .      6_554  N
  P1        Ca1       O1               92.58(13)      4_664  .      1_555  N
  P1        Ca1       O1              167.28(17)      4_664  .      3_655  N
  P1        Ca1       O1               97.24(12)      4_664  .      5_665  N
  P1        Ca1       O2               65.46(16)      4_664  .      2_654  N
  P1        Ca1       O2               28.29(13)      4_664  .      4_664  N
  P1        Ca1       O2               98.44(16)      4_664  .      6_554  N
  P1        Ca1       O3                28.66(9)      4_664  .     -1_665  N
  P1        Ca1       O3               93.91(12)      4_664  .     -3_555  N
  P1        Ca1       O3              122.02(14)      4_664  .     -5_655  N
  P1        Ca1       O1               97.24(12)      6_554  .      1_555  N
  P1        Ca1       O1               92.60(13)      6_554  .      3_655  N
  P1        Ca1       O1              167.30(17)      6_554  .      5_665  N
  P1        Ca1       O2               98.45(16)      6_554  .      2_654  N
  P1        Ca1       O2               65.46(16)      6_554  .      4_664  N
  P1        Ca1       O2               28.30(13)      6_554  .      6_554  N
  P1        Ca1       O3              122.00(14)      6_554  .     -1_665  N
  P1        Ca1       O3                28.67(9)      6_554  .     -3_555  N
  P1        Ca1       O3               93.94(12)      6_554  .     -5_655  N
  O1        Ca1       O1               75.57(18)      1_555  .      3_655  N
  O1        Ca1       O1               75.56(18)      1_555  .      5_665  N
  O1        Ca1       O2              153.63(20)      1_555  .      2_654  N
  O1        Ca1       O2               92.17(13)      1_555  .      4_664  N
  O1        Ca1       O2              124.51(19)      1_555  .      6_554  N
  O1        Ca1       O3               86.11(16)      1_555  .     -1_665  N
  O1        Ca1       O3               68.59(15)      1_555  .     -3_555  N
  O1        Ca1       O3              142.85(18)      1_555  .     -5_655  N
  O1        Ca1       O1               75.58(18)      3_655  .      5_665  N
  O1        Ca1       O2              124.53(19)      3_655  .      2_654  N
  O1        Ca1       O2              153.65(20)      3_655  .      4_664  N
  O1        Ca1       O2               92.21(13)      3_655  .      6_554  N
  O1        Ca1       O3              142.83(18)      3_655  .     -1_665  N
  O1        Ca1       O3               86.13(16)      3_655  .     -3_555  N
  O1        Ca1       O3               68.60(15)      3_655  .     -5_655  N
  O1        Ca1       O2               92.19(13)      5_665  .      2_654  N
  O1        Ca1       O2              124.49(19)      5_665  .      4_664  N
  O1        Ca1       O2              153.67(20)      5_665  .      6_554  N
  O1        Ca1       O3               68.58(15)      5_665  .     -1_665  N
  O1        Ca1       O3              142.83(18)      5_665  .     -3_555  N
  O1        Ca1       O3               86.14(16)      5_665  .     -5_655  N
  O2        Ca1       O2               75.42(19)      2_654  .      4_664  N
  O2        Ca1       O2               75.43(19)      2_654  .      6_554  N
  O2        Ca1       O3               67.60(17)      2_654  .     -1_665  N
  O2        Ca1       O3              124.56(19)      2_654  .     -3_555  N
  O2        Ca1       O3               56.56(15)      2_654  .     -5_655  N
  O2        Ca1       O2               75.42(19)      4_664  .      6_554  N
  O2        Ca1       O3               56.54(15)      4_664  .     -1_665  N
  O2        Ca1       O3               67.60(17)      4_664  .     -3_555  N
  O2        Ca1       O3              124.56(19)      4_664  .     -5_655  N
  O2        Ca1       O3              124.55(19)      6_554  .     -1_665  N
  O2        Ca1       O3               56.55(15)      6_554  .     -3_555  N
  O2        Ca1       O3               67.62(17)      6_554  .     -5_655  N
  O3        Ca1       O3               117.09(6)     -1_665  .     -3_555  N
  O3        Ca1       O3               117.12(6)     -1_665  .     -5_655  N
  O3        Ca1       O3               117.12(6)     -3_555  .     -5_655  N
  P1        Ca2       O1              172.05(16)      1_555  .      3_555  N
  P1        Ca2       O2               68.74(18)      1_555  .      5_565  N
  P1        Ca2       O3               29.77(10)      1_555  .      1_555  N
  P1        Ca2       O3              106.94(12)      1_555  .      2_555  N
  P1        Ca2       O3               29.77(10)      1_555  .     -4_556  N
  P1        Ca2       O3              106.94(12)      1_555  .     -5_555  N
  P1        Ca2       F1                82.85(9)      1_555  .      1_555  N
  P1        Ca2       Cl1               83.32(9)      1_555  .      1_555  N
  P1        Ca2       Cl1               85.12(6)      1_555  .      2_554  N
  P1        Ca2       Cl1               85.12(6)      1_555  .     -1_556  N
  P1        Ca2       Cl1               83.32(9)      1_555  .     -2_556  N
  O1        Ca2       O2              103.32(23)      3_555  .      5_565  N
  O1        Ca2       O3               150.16(9)      3_555  .      1_555  N
  O1        Ca2       O3               71.83(11)      3_555  .      2_555  N
  O1        Ca2       O3               150.16(9)      3_555  .     -4_556  N
  O1        Ca2       O3               71.83(11)      3_555  .     -5_555  N
  O1        Ca2       F1              105.09(16)      3_555  .      1_555  N
  O1        Ca2       Cl1             104.09(15)      3_555  .      1_555  N
  O1        Ca2       Cl1             100.27(12)      3_555  .      2_554  N
  O1        Ca2       Cl1             100.27(12)      3_555  .     -1_556  N
  O1        Ca2       Cl1             104.09(15)      3_555  .     -2_556  N
  O2        Ca2       O3               74.78(17)      5_565  .      1_555  N
  O2        Ca2       O3               87.07(15)      5_565  .      2_555  N
  O2        Ca2       O3               74.78(17)      5_565  .     -4_556  N
  O2        Ca2       O3               87.07(15)      5_565  .     -5_555  N
  O2        Ca2       F1              151.59(20)      5_565  .      1_555  N
  O2        Ca2       Cl1             145.34(26)      5_565  .      1_555  N
  O2        Ca2       Cl1             127.02(19)      5_565  .      2_554  N
  O2        Ca2       Cl1             127.02(19)      5_565  .     -1_556  N
  O2        Ca2       Cl1             145.34(26)      5_565  .     -2_556  N
  O3        Ca2       O3              136.63(19)      1_555  .      2_555  N
  O3        Ca2       O3               59.13(19)      1_555  .     -4_556  N
  O3        Ca2       O3                78.33(8)      1_555  .     -5_555  N
  O3        Ca2       F1               80.58(11)      1_555  .      1_555  N
  O3        Ca2       Cl1              91.24(25)      1_555  .      1_555  N
  O3        Ca2       Cl1              61.85(12)      1_555  .      2_554  N
  O3        Ca2       Cl1             104.34(14)      1_555  .     -1_556  N
  O3        Ca2       Cl1              70.86(19)      1_555  .     -2_556  N
  O3        Ca2       O3                78.33(8)      2_555  .     -4_556  N
  O3        Ca2       O3              140.67(22)      2_555  .     -5_555  N
  O3        Ca2       F1              101.73(14)      2_555  .      1_555  N
  O3        Ca2       Cl1                81.7(4)      2_555  .      1_555  N
  O3        Ca2       Cl1             145.65(23)      2_555  .      2_554  N
  O3        Ca2       Cl1              56.81(25)      2_555  .     -1_556  N
  O3        Ca2       Cl1               121.6(4)      2_555  .     -2_556  N
  O3        Ca2       O3              136.63(19)     -4_556  .     -5_555  N
  O3        Ca2       F1               80.58(11)     -4_556  .      1_555  N
  O3        Ca2       Cl1              70.86(19)     -4_556  .      1_555  N
  O3        Ca2       Cl1             104.34(14)     -4_556  .      2_554  N
  O3        Ca2       Cl1              61.85(12)     -4_556  .     -1_556  N
  O3        Ca2       Cl1              91.24(25)     -4_556  .     -2_556  N
  O3        Ca2       F1              101.73(14)     -5_555  .      1_555  N
  O3        Ca2       Cl1               121.6(4)     -5_555  .      1_555  N
  O3        Ca2       Cl1              56.81(25)     -5_555  .      2_554  N
  O3        Ca2       Cl1             145.65(23)     -5_555  .     -1_556  N
  O3        Ca2       Cl1                81.7(4)     -5_555  .     -2_556  N
  F1        Ca2       Cl1                20.8(4)      1_555  .      1_555  N
  F1        Ca2       Cl1              46.80(21)      1_555  .      2_554  N
  F1        Ca2       Cl1              46.80(21)      1_555  .     -1_556  N
  F1        Ca2       Cl1                20.8(4)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1              67.55(20)      1_555  .      2_554  N
  Cl1       Ca2       Cl1                26.1(6)      1_555  .     -1_556  N
  Cl1       Ca2       Cl1                41.5(8)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1                93.6(4)      2_554  .     -1_556  N
  Cl1       Ca2       Cl1                26.1(6)      2_554  .     -2_556  N
  Cl1       Ca2       Cl1              67.55(20)     -1_556  .     -2_556  N
  Ca1       P1        Ca1              65.50(14)      2_555  .     -1_665  N
  Ca1       P1        Ca2               79.90(8)      2_555  .      1_555  N
  Ca1       P1        O1              135.83(18)      2_555  .      1_555  N
  Ca1       P1        O2               47.91(19)      2_555  .      1_555  N
  Ca1       P1        O3              114.38(25)      2_555  .      1_555  N
  Ca1       P1        O3               62.36(18)      2_555  .     -4_556  N
  Ca1       P1        Ca2               79.89(8)     -1_665  .      1_555  N
  Ca1       P1        O1              135.84(18)     -1_665  .      1_555  N
  Ca1       P1        O2               47.92(19)     -1_665  .      1_555  N
  Ca1       P1        O3               62.35(18)     -1_665  .      1_555  N
  Ca1       P1        O3              114.37(25)     -1_665  .     -4_556  N
  Ca2       P1        O1              133.51(27)      1_555  .      1_555  N
  Ca2       P1        O2              115.13(31)      1_555  .      1_555  N
  Ca2       P1        O3               54.64(20)      1_555  .      1_555  N
  Ca2       P1        O3               54.64(20)      1_555  .     -4_556  N
  O1        P1        O2                111.4(4)      1_555  .      1_555  N
  O1        P1        O3              109.36(26)      1_555  .      1_555  N
  O1        P1        O3              109.36(26)      1_555  .     -4_556  N
  O2        P1        O3              109.22(25)      1_555  .      1_555  N
  O2        P1        O3              109.22(25)      1_555  .     -4_556  N
  O3        P1        O3                108.2(4)      1_555  .     -4_556  N
  Ca1       O1        Ca1              89.94(23)      1_555  .     -2_665  N
  Ca1       O1        Ca2             100.88(17)      1_555  .      5_555  N
  Ca1       O1        P1              130.26(16)      1_555  .      1_555  N
  Ca1       O1        Ca2             100.88(17)     -2_665  .      5_555  N
  Ca1       O1        P1              130.25(16)     -2_665  .      1_555  N
  Ca2       O1        P1               98.55(31)      5_555  .      1_555  N
  Ca1       O2        Ca1              90.13(25)      2_555  .     -1_665  N
  Ca1       O2        Ca2             114.78(18)      2_555  .      3_665  N
  Ca1       O2        P1              103.79(25)      2_555  .      1_555  N
  Ca1       O2        Ca2             114.79(18)     -1_665  .      3_665  N
  Ca1       O2        P1              103.79(25)     -1_665  .      1_555  N
  Ca2       O2        P1                123.9(4)      3_665  .      1_555  N
  Ca1       O3        Ca2              97.46(13)     -1_665  .      1_555  N
  Ca1       O3        Ca2              99.64(17)     -1_665  .      6_554  N
  Ca1       O3        P1               88.98(22)     -1_665  .      1_555  N
  Ca2       O3        Ca2             118.91(22)      1_555  .      6_554  N
  Ca2       O3        P1               95.59(23)      1_555  .      1_555  N
  Ca2       O3        P1              142.57(30)      6_554  .      1_555  N
  Ca2       F1        Ca2                  120.0      1_555  .      3_555  N
  Ca2       F1        Ca2                  120.0      1_555  .      5_555  N
  Ca2       F1        Cl1                   90.0      1_555  .      1_555  N
  Ca2       F1        Cl1                   90.0      1_555  .      2_554  N
  Ca2       F1        Cl1                   90.0      1_555  .     -1_556  N
  Ca2       F1        Cl1                   90.0      1_555  .     -2_556  N
  Ca2       F1        Ca2                  120.0      3_555  .      5_555  N
  Ca2       F1        Cl1                   90.0      3_555  .      1_555  N
  Ca2       F1        Cl1                   90.0      3_555  .      2_554  N
  Ca2       F1        Cl1                   90.0      3_555  .     -1_556  N
  Ca2       F1        Cl1                   90.0      3_555  .     -2_556  N
  Ca2       F1        Cl1                   90.0      5_555  .      1_555  N
  Ca2       F1        Cl1                   90.0      5_555  .      2_554  N
  Ca2       F1        Cl1                   90.0      5_555  .     -1_556  N
  Ca2       F1        Cl1                   90.0      5_555  .     -2_556  N
  Cl1       F1        Cl1                  180.0      1_555  .      2_554  N
  Cl1       F1        Cl1                 0.0198      1_555  .     -1_556  N
  Cl1       F1        Cl1                179.972      1_555  .     -2_556  N
  Cl1       F1        Cl1               179.9802      2_554  .     -1_556  N
  Cl1       F1        Cl1                    0.0      2_554  .     -2_556  N
  Cl1       F1        Cl1                  180.0     -1_556  .     -2_556  N
  Ca2       Cl1       Ca2              86.46(21)      1_555  .      2_555  N
  Ca2       Cl1       Ca2               108.2(4)      1_555  .      3_555  N
  Ca2       Cl1       Ca2               153.9(6)      1_555  .      4_555  N
  Ca2       Cl1       Ca2               108.2(4)      1_555  .      5_555  N
  Ca2       Cl1       Ca2              86.46(21)      1_555  .      6_555  N
  Ca2       Cl1       F1                 69.2(4)      1_555  .      1_555  N
  Ca2       Cl1       F1                110.8(4)      1_555  .      2_555  N
  Ca2       Cl1       Cl1               110.8(4)      1_555  .     -1_556  N
  Ca2       Cl1       Cl1                69.2(4)      1_555  .     -2_556  N
  Ca2       Cl1       Ca2              86.46(21)      2_555  .      3_555  N
  Ca2       Cl1       Ca2              72.71(33)      2_555  .      4_555  N
  Ca2       Cl1       Ca2               153.9(6)      2_555  .      5_555  N
  Ca2       Cl1       Ca2              72.71(33)      2_555  .      6_555  N
  Ca2       Cl1       F1              136.80(21)      2_555  .      1_555  N
  Ca2       Cl1       F1               43.20(21)      2_555  .      2_555  N
  Ca2       Cl1       Cl1              43.20(21)      2_555  .     -1_556  N
  Ca2       Cl1       Cl1             136.80(21)      2_555  .     -2_556  N
  Ca2       Cl1       Ca2              86.46(21)      3_555  .      4_555  N
  Ca2       Cl1       Ca2               108.2(4)      3_555  .      5_555  N
  Ca2       Cl1       Ca2               153.9(6)      3_555  .      6_555  N
  Ca2       Cl1       F1                 69.2(4)      3_555  .      1_555  N
  Ca2       Cl1       F1                110.8(4)      3_555  .      2_555  N
  Ca2       Cl1       Cl1               110.8(4)      3_555  .     -1_556  N
  Ca2       Cl1       Cl1                69.2(4)      3_555  .     -2_556  N
  Ca2       Cl1       Ca2              86.46(21)      4_555  .      5_555  N
  Ca2       Cl1       Ca2              72.71(33)      4_555  .      6_555  N
  Ca2       Cl1       F1              136.80(21)      4_555  .      1_555  N
  Ca2       Cl1       F1               43.20(21)      4_555  .      2_555  N
  Ca2       Cl1       Cl1              43.20(21)      4_555  .     -1_556  N
  Ca2       Cl1       Cl1             136.80(21)      4_555  .     -2_556  N
  Ca2       Cl1       Ca2              86.46(21)      5_555  .      6_555  N
  Ca2       Cl1       F1                 69.2(4)      5_555  .      1_555  N
  Ca2       Cl1       F1                110.8(4)      5_555  .      2_555  N
  Ca2       Cl1       Cl1               110.8(4)      5_555  .     -1_556  N
  Ca2       Cl1       Cl1                69.2(4)      5_555  .     -2_556  N
  Ca2       Cl1       F1              136.80(21)      6_555  .      1_555  N
  Ca2       Cl1       F1               43.20(21)      6_555  .      2_555  N
  Ca2       Cl1       Cl1              43.20(21)      6_555  .     -1_556  N
  Ca2       Cl1       Cl1             136.80(21)      6_555  .     -2_556  N
  F1        Cl1       F1                179.9657      1_555  .      2_555  N
  F1        Cl1       Cl1                  180.0      1_555  .     -1_556  N
  F1        Cl1       Cl1                 0.0198      1_555  .     -2_556  N
  F1        Cl1       Cl1                    0.0      2_555  .     -1_556  N
  F1        Cl1       Cl1               179.9604      2_555  .     -2_556  N
  Cl1       Cl1       Cl1                  180.0     -1_556  .     -2_556  N

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

_exptl_special_details
; ?
;

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

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

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

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

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

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

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

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

_diffrn_radiation_monochromator   ?

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

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

# 10. Specimen size and mounting information

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

_pd_spec_size_axial               ?       # perpendicular to
                                          # equatorial plane

_pd_spec_size_equat               ?       # parallel to
                                          # scattering vector
                                          # in transmission

_pd_spec_size_thick               ?       # parallel to
                                          # scattering vector
                                          # in reflection

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

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

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


loop_ _atom_type_symbol
      _atom_type_number_in_cell
      _atom_type_scat_dispersion_real
      _atom_type_scat_dispersion_imag
      _atom_type_scat_Cromer_Mann_a1
      _atom_type_scat_Cromer_Mann_a2
      _atom_type_scat_Cromer_Mann_a3
      _atom_type_scat_Cromer_Mann_a4
      _atom_type_scat_Cromer_Mann_b1
      _atom_type_scat_Cromer_Mann_b2
      _atom_type_scat_Cromer_Mann_b3
      _atom_type_scat_Cromer_Mann_b4
      _atom_type_scat_Cromer_Mann_c
      _atom_type_scat_source
  Ca        10.0    0.000    0.000
 8.62660 10.4421 7.38730 0.65990 1.58990 85.7484 1.02110 178.437 1.37510 
  International_Tables_Vol_C
  P          6.0    0.000    0.000
 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080 68.1645 1.11490 
  International_Tables_Vol_C
  O         24.0    0.000    0.000
 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700 32.9089 0.25080 
  International_Tables_Vol_C
  F          1.387    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         0.613    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              0.0369
_pd_proc_ls_prof_wR_factor             0.0521
_pd_proc_ls_prof_wR_expected           0.0471
_refine_ls_R_Fsqd_factor               0.31300

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  4 terms.
 Shifted Chebyshev function of 1st kind
      1:    410.660     2:   -423.113     3:    247.460     4:   -80.6692    
;

_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)   =   26.367 #2(GV)   =  -21.538 #3(GW)   =   26.235
 #4(LX)   =    0.681 #5(LY)   =    5.923 #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                 2010-01-22T10:53:38
_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              4.98757
_pd_proc_2theta_range_max              124.97757
_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
  2992.0    0.0         1316.92822   .
  2978.0    0.0         1316.52356   .
  2912.0    0.0         1316.11926   .
  2902.0    0.0         1315.71484   .
  2886.0    0.0         1315.31042   .
  2872.0    0.0         1314.90637   .
  2900.0    0.0         1314.50244   .
  2859.0    0.0         1314.09827   .
  2854.0    0.0         1313.69458   .
  2931.0    0.0         1313.29065   .
  2908.0    0.0         1312.88684   .
  2950.0    0.0         1312.48328   .
  2883.0    0.0         1312.07983   .
  2961.0    0.0         1311.67627   .
  2833.0    0.0         1311.27295   .
  2940.0    0.0         1310.86975   .
  2953.0    0.0         1310.46655   .
  2888.0    0.0         1310.06335   .
  2828.0    0.0         1309.66040   .
  2802.0    0.0         1309.25757   .
  2904.0    0.0         1308.85474   .
  2881.0    0.0         1308.45215   .
  2849.0    0.0         1308.04944   .
  2939.0    0.0         1307.64685   .
  2921.0    0.0         1307.24451   .
  2968.0    0.0         1306.84216   .
  2963.0    0.0         1306.43970   .
  2978.0    0.0         1306.03784   .
  2932.0    0.0         1305.63562   .
  2843.0    0.0         1305.23364   .
  3027.0    0.0         1304.83154   .
  2833.0    0.0         1304.42993   .
  2927.0    0.0         1304.02820   .
  2936.0    0.0         1303.62659   .
  3066.0    0.0         1303.22510   .
  2940.0    0.0         1302.82361   .
  2838.0    0.0         1302.42212   .
  2863.0    0.0         1302.02087   .
  2875.0    0.0         1301.61987   .
  2839.0    0.0         1301.21875   .
  2932.0    0.0         1300.81775   .
  2910.0    0.0         1300.41687   .
  2911.0    0.0         1300.01599   .
  2887.0    0.0         1299.61536   .
  2875.0    0.0         1299.21472   .
  2887.0    0.0         1298.81409   .
  2799.0    0.0         1298.41357   .
  2955.0    0.0         1298.01343   .
  2816.0    0.0         1297.61304   .
  2980.0    0.0         1297.21277   .
  2926.0    0.0         1296.81274   .
  2935.0    0.0         1296.41272   .
  2876.0    0.0         1296.01294   .
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  2102.0    0.000476    1138.83484   2119.89575
  2052.0    0.000487    1138.47144   2118.42065
  2120.0    0.000472    1138.10815   2116.94678
  2049.0    0.000488    1137.74500   2115.47510
  2131.0    0.000469    1137.38171   2114.00439
  2193.0    0.000456    1137.01880   2112.53491
  2099.0    0.000476    1136.65576   2111.06763
  2113.0    0.000473    1136.29285   2109.60156
  2059.0    0.000486    1135.93018   2108.13647
  2106.0    0.000475    1135.56750   2106.67383
  2064.0    0.000484    1135.20483   2105.21313
  2121.0    0.000471    1134.84241   2103.75244
  2109.0    0.000474    1134.47998   2102.29443
  2145.0    0.000466    1134.11755   2100.83765
  2191.0    0.000456    1133.75537   2099.38184
  2182.0    0.000458    1133.39319   2097.92847
  2106.0    0.000475    1133.03101   2096.47656
  2115.0    0.000473    1132.66907   2095.02588
  2112.0    0.000473    1132.30725   2093.57739
  2100.0    0.000476    1131.94531   2092.12939
  2080.0    0.000481    1131.58362   2090.68311
  2166.0    0.000462    1131.22205   2089.23926
  2124.0    0.000471    1130.86047   2087.79541
  2096.0    0.000477    1130.49890   2086.35522
  2101.0    0.000476    1130.13757   2084.91528
  2126.0    0.000470    1129.77625   2083.47681
  2119.0    0.000472    1129.41504   2082.04053
  2019.0    0.000495    1129.05383   2080.60596
  2113.0    0.000473    1128.69275   2079.17236
  2029.0    0.000493    1128.33179   2077.74072
  2067.0    0.000484    1127.97095   2076.31006
  2045.0    0.000489    1127.61011   2074.88159
  2089.0    0.000479    1127.24951   2073.45435
  1999.0    0.000500    1126.88892   2072.02905
  2098.0    0.000477    1126.52832   2070.60498
  2124.0    0.000471    1126.16785   2069.18286
  2135.0    0.000468    1125.80750   2067.76196
  2088.0    0.000479    1125.44727   2066.34302
  2016.0    0.000496    1125.08691   2064.92529
  2046.0    0.000489    1124.72693   2063.50977
  2035.0    0.000491    1124.36682   2062.09595
  2103.0    0.000476    1124.00696   2060.68262
  2076.0    0.000482    1123.64709   2059.27100
  2074.0    0.000482    1123.28748   2057.86206
  2094.0    0.000478    1122.92773   2056.45312
  2017.0    0.000496    1122.56812   2055.04736
  2041.0    0.000490    1122.20862   2053.91162
  2097.0    0.000477    1121.84924   2052.51587
  2047.0    0.000489    1121.48999   2051.12231
  2031.0    0.000492    1121.13062   2049.73047
  2085.0    0.000480    1120.77148   2048.34058
  2018.0    0.000496    1120.41248   2046.95361
  2072.0    0.000483    1120.05347   2045.56787
  2026.0    0.000494    1119.69458   2044.18481
  2071.0    0.000483    1119.33569   2042.80334
  2004.0    0.000499    1118.97693   2041.42444
  2035.0    0.000491    1118.61841   2040.04712
  1976.0    0.000506    1118.25977   2038.67224
  1934.0    0.000517    1117.90125   2037.29956
  1979.0    0.000505    1117.54285   2035.92969
  2030.0    0.000493    1117.18469   2034.56140
  2000.0    0.000500    1116.82642   2033.19641
  2064.0    0.000484    1116.46826   2031.83276
  2015.0    0.000496    1116.11023   2030.47229
  2025.0    0.000494    1115.75232   2029.11389
  1996.0    0.000501    1115.39441   2027.75916
  2064.0    0.000484    1115.03662   2026.40625
  2011.0    0.000497    1114.67896   2025.05603
  2023.0    0.000494    1114.32129   2023.70898
  2068.0    0.000484    1113.96387   2022.36548
  1970.0    0.000508    1113.60645   2021.02417
  1989.0    0.000503    1113.24902   2019.68628
  2021.0    0.000495    1112.89172   2018.35315
  1956.0    0.000511    1112.53467   2017.02222
  2051.0    0.000488    1112.17749   2015.69507
  2028.0    0.000493    1111.82043   2014.37183
  2068.0    0.000484    1111.46362   2013.05310
  2020.0    0.000495    1111.10669   2011.73840
  2025.0    0.000494    1110.74988   2010.42883
  1997.0    0.000501    1110.39319   2009.12402
  1973.0    0.000507    1110.03674   2007.82507
  1979.0    0.000505    1109.68018   2006.53137
  2039.0    0.000490    1109.32385   2005.24414
  2002.0    0.000500    1108.96753   2003.96289
  1959.0    0.000510    1108.61121   2002.68970
  1958.0    0.000511    1108.25500   2001.42444
  2050.0    0.000488    1107.89905   2000.16699
  1991.0    0.000502    1107.54297   1998.92053
  1963.0    0.000509    1107.18713   1997.68481
  2012.0    0.000497    1106.83130   1996.46069
  2057.0    0.000486    1106.47559   1995.25037
  2065.0    0.000484    1106.11987   1994.05627
  1985.0    0.000504    1105.76428   1992.88049
  2066.0    0.000484    1105.40894   1991.72876
  1931.0    0.000518    1105.05347   1990.60828
  1986.0    0.000504    1104.69812   1989.53271
  2034.0    0.000492    1104.34290   1988.52698
  2023.0    0.000494    1103.98779   1987.63208
  2086.0    0.000479    1103.63281   1986.92151
  1961.0    0.000510    1103.27783   1986.51526
  1963.0    0.000509    1102.92285   1986.60681
  2007.0    0.000498    1102.56812   1987.49121
  1965.0    0.000509    1102.21350   1989.59192
  2038.0    0.000491    1101.85876   1993.48950
  2114.0    0.000473    1101.50427   1999.91943
  2082.0    0.000480    1101.14978   2009.74927
  2165.0    0.000462    1100.79553   2023.89856
  2151.0    0.000465    1100.44128   2043.20691
  2203.0    0.000454    1100.08704   2068.25366
  2206.0    0.000453    1099.73303   2099.14429
  2218.0    0.000451    1099.37891   2135.30688
  2302.0    0.000434    1099.02502   2175.34766
  2289.0    0.000437    1098.67102   2217.01050
  2340.0    0.000427    1098.31738   2257.27637
  2298.0    0.000435    1097.96362   2292.60693
  2367.0    0.000422    1097.61011   2319.34351
  2351.0    0.000425    1097.25647   2334.28711
  2280.0    0.000439    1096.90308   2335.39282
  2339.0    0.000428    1096.54980   2322.34546
  2246.0    0.000445    1096.19653   2296.65918
  2168.0    0.000461    1095.84338   2261.22778
  2253.0    0.000444    1095.49036   2219.62573
  2145.0    0.000466    1095.13733   2175.48706
  2080.0    0.000481    1094.78442   2132.03760
  2118.0    0.000472    1094.43152   2091.80688
  1998.0    0.000501    1094.07886   2056.47900
  1988.0    0.000503    1093.72607   2026.88794
  1933.0    0.000517    1093.37366   2003.13403
  1981.0    0.000505    1093.02112   1984.77234
  1928.0    0.000519    1092.66858   1971.02673
  2024.0    0.000494    1092.31641   1960.98755
  1949.0    0.000513    1091.96411   1953.75928
  1915.0    0.000522    1091.61206   1948.55664
  1934.0    0.000517    1091.25989   1944.74561
  1918.0    0.000521    1090.90796   1941.85425
  2015.0    0.000496    1090.55615   1939.54480
  2006.0    0.000499    1090.20422   1937.59558
  1942.0    0.000515    1089.85254   1935.86450
  1957.0    0.000511    1089.50085   1934.26550
  1920.0    0.000521    1089.14941   1932.74622
  1905.0    0.000525    1088.79797   1931.27979
  1935.0    0.000517    1088.44653   1929.84705
  1882.0    0.000531    1088.09521   1928.44104
  1915.0    0.000522    1087.74402   1927.05530
  1927.0    0.000519    1087.39282   1925.68604
  1922.0    0.000520    1087.04199   1924.33167
  1974.0    0.000507    1086.69080   1922.98950
  1908.0    0.000524    1086.34009   1921.65894
  1918.0    0.000521    1085.98926   1920.33887
  1931.0    0.000518    1085.63855   1919.02637
  1884.0    0.000531    1085.28784   1917.72351
  1903.0    0.000525    1084.93750   1916.42786
  2004.0    0.000499    1084.58691   1915.13928
  1846.0    0.000542    1084.23657   1913.85693
  1810.0    0.000552    1083.88635   1912.58020
  1928.0    0.000519    1083.53613   1911.30957
  1911.0    0.000523    1083.18604   1910.04382
  1878.0    0.000532    1082.83594   1908.78271
  1868.0    0.000535    1082.48596   1907.52661
  1861.0    0.000537    1082.13611   1906.27380
  1891.0    0.000529    1081.78638   1905.02588
  1921.0    0.000521    1081.43677   1903.78198
  1963.0    0.000509    1081.08704   1902.54138
  1932.0    0.000518    1080.73767   1901.30408
  1917.0    0.000522    1080.38831   1900.07043
  1861.0    0.000537    1080.03882   1898.83948
  1897.0    0.000527    1079.68958   1897.61194
  1887.0    0.000530    1079.34045   1896.38757
  1859.0    0.000538    1078.99121   1895.16638
  1871.0    0.000534    1078.64233   1893.94739
  1905.0    0.000525    1078.29346   1892.73132
  1813.0    0.000552    1077.94458   1891.51819
  1868.0    0.000535    1077.59583   1890.30676
  1870.0    0.000535    1077.24719   1889.09802
  1887.0    0.000530    1076.89856   1887.89270
  1896.0    0.000527    1076.55005   1886.68921
  1874.0    0.000534    1076.20166   1885.48804
  1870.0    0.000535    1075.85339   1884.28833
  1832.0    0.000546    1075.50500   1883.09229
  1859.0    0.000538    1075.15698   1881.89819
  1903.0    0.000525    1074.80884   1880.70593
  1839.0    0.000544    1074.46082   1879.51599
  1879.0    0.000532    1074.11304   1878.32812
  1850.0    0.000541    1073.76514   1877.14246
  1873.0    0.000534    1073.41736   1875.95898
  1864.0    0.000536    1073.06982   1874.77747
  1884.0    0.000531    1072.72217   1873.59790
  1911.0    0.000523    1072.37463   1872.14893
  1857.0    0.000539    1072.02734   1870.98145
  1956.0    0.000511    1071.67993   1869.81494
  1857.0    0.000539    1071.33276   1868.65015
  1792.0    0.000558    1070.98560   1867.48730
  1807.0    0.000553    1070.63855   1866.32617
  1892.0    0.000529    1070.29150   1865.16626
  1851.0    0.000540    1069.94470   1864.00830
  1851.0    0.000540    1069.59790   1862.85181
  1846.0    0.000542    1069.25122   1861.69775
  1885.0    0.000531    1068.90454   1860.54492
  1902.0    0.000526    1068.55811   1859.39355
  1720.0    0.000581    1068.21155   1858.24402
  1778.0    0.000562    1067.86511   1857.09521
  1851.0    0.000540    1067.51880   1855.94946
  1824.0    0.000548    1067.17273   1854.80457
  1806.0    0.000554    1066.82654   1853.66211
  1862.0    0.000537    1066.48047   1852.52026
  1850.0    0.000541    1066.13452   1851.38086
  1803.0    0.000555    1065.78857   1850.24304
  1796.0    0.000557    1065.44287   1849.10620
  1906.0    0.000525    1065.09705   1847.97205
  1809.0    0.000553    1064.75146   1846.83862
  1833.0    0.000546    1064.40601   1845.70752
  1829.0    0.000547    1064.06055   1844.57812
  1825.0    0.000548    1063.71509   1843.45020
  1839.0    0.000544    1063.36975   1842.32349
  1816.0    0.000551    1063.02466   1841.19946
  1863.0    0.000537    1062.67957   1840.07605
  1848.0    0.000541    1062.33447   1838.95483
  1848.0    0.000541    1061.98950   1837.83508
  1792.0    0.000558    1061.64465   1836.71704
  1791.0    0.000558    1061.29993   1835.60034
  1802.0    0.000555    1060.95520   1834.48584
  1796.0    0.000557    1060.61060   1833.37292
  1816.0    0.000551    1060.26599   1832.26196
  1861.0    0.000537    1059.92163   1831.15161
  1831.0    0.000546    1059.57727   1830.04297
  1792.0    0.000558    1059.23291   1828.93677
  1765.0    0.000567    1058.88879   1827.83228
  1822.0    0.000549    1058.54468   1826.72876
  1875.0    0.000533    1058.20068   1825.62732
  1882.0    0.000531    1057.85669   1824.52734
  1820.0    0.000549    1057.51294   1823.42908
  1922.0    0.000520    1057.16907   1822.33252
  1823.0    0.000549    1056.82532   1821.23743
  1798.0    0.000556    1056.48181   1820.14404
  1814.0    0.000551    1056.13831   1819.05261
  1761.0    0.000568    1055.79480   1817.96143
  1779.0    0.000562    1055.45142   1816.87402
  1839.0    0.000544    1055.10828   1815.78687
  1800.0    0.000556    1054.76501   1814.70203
  1822.0    0.000549    1054.42200   1813.61792
  1801.0    0.000555    1054.07886   1812.53613
  1767.0    0.000566    1053.73596   1811.45581
  1859.0    0.000538    1053.39307   1810.37720
  1824.0    0.000548    1053.05042   1809.30005
  1844.0    0.000542    1052.70776   1808.22461
  1884.0    0.000531    1052.36511   1807.15125
  1780.0    0.000562    1052.02258   1806.07837
  1890.0    0.000529    1051.68018   1805.00806
  1841.0    0.000543    1051.33789   1803.93933
  1799.0    0.000556    1050.99561   1802.87207
  1729.0    0.000578    1050.65344   1801.80652
  1807.0    0.000553    1050.31128   1800.74219
  1806.0    0.000554    1049.96936   1799.68018
  1746.0    0.000573    1049.62744   1798.61902
  1836.0    0.000545    1049.28552   1797.55981
  1756.0    0.000569    1048.94385   1796.50171
  1812.0    0.000552    1048.60217   1795.44604
  1795.0    0.000557    1048.26050   1794.39160
  1862.0    0.000537    1047.91907   1793.33838
  1884.0    0.000531    1047.57764   1792.28735
  1756.0    0.000569    1047.23633   1791.23804
  1713.0    0.000584    1046.89502   1790.18958
  1834.0    0.000545    1046.55383   1789.14355
  1834.0    0.000545    1046.21277   1788.09863
  1817.0    0.000550    1045.87183   1787.05542
  1788.0    0.000559    1045.53088   1786.01392
  1802.0    0.000555    1045.19006   1784.97339
  1764.0    0.000567    1044.84924   1783.93567
  1813.0    0.000552    1044.50854   1782.89844
  1762.0    0.000568    1044.16797   1781.86316
  1828.0    0.000547    1043.82751   1780.82996
  1748.0    0.000572    1043.48706   1779.79761
  1772.0    0.000564    1043.14685   1778.76733
  1800.0    0.000556    1042.80652   1777.73840
  1792.0    0.000558    1042.46631   1776.71069
  1782.0    0.000561    1042.12622   1775.68506
  1802.0    0.000555    1041.78625   1774.66089
  1749.0    0.000572    1041.44641   1773.63818
  1800.0    0.000556    1041.10657   1772.61719
  1799.0    0.000556    1040.76685   1771.59790
  1782.0    0.000561    1040.42712   1770.58008
  1748.0    0.000572    1040.08752   1769.56360
  1738.0    0.000575    1039.74805   1768.54883
  1701.0    0.000588    1039.40857   1767.53564
  1703.0    0.000587    1039.06934   1766.52441
  1729.0    0.000578    1038.73010   1765.51392
  1710.0    0.000585    1038.39099   1764.50562
  1770.0    0.000565    1038.05176   1763.49878
  1747.0    0.000572    1037.71277   1762.49377
  1781.0    0.000561    1037.37390   1761.48975
  1774.0    0.000564    1037.03516   1760.48730
  1704.0    0.000587    1036.69629   1759.48621
  1735.0    0.000576    1036.35767   1758.48730
  1790.0    0.000559    1036.01917   1757.48999
  1667.0    0.000600    1035.68054   1756.49426
  1748.0    0.000572    1035.34229   1755.49951
  1705.0    0.000587    1035.00391   1754.50659
  1737.0    0.000576    1034.66565   1753.51538
  1727.0    0.000579    1034.32751   1752.52515
  1724.0    0.000580    1033.98938   1751.53687
  1714.0    0.000583    1033.65137   1750.55029
  1745.0    0.000573    1033.31348   1749.56494
  1743.0    0.000574    1032.97571   1748.58130
  1743.0    0.000574    1032.63794   1747.59888
  1698.0    0.000589    1032.30029   1746.61841
  1741.0    0.000574    1031.96277   1745.63916
  1745.0    0.000573    1031.62524   1744.66162
  1706.0    0.000586    1031.28784   1743.68555
  1753.0    0.000570    1030.95044   1742.71045
  1696.0    0.000590    1030.61328   1741.73804
  1707.0    0.000586    1030.27612   1740.76611
  1715.0    0.000583    1029.93909   1739.79614
  1696.0    0.000590    1029.60205   1738.82739
  1751.0    0.000571    1029.26501   1737.86084
  1688.0    0.000592    1028.92834   1736.89502
  1719.0    0.000582    1028.59167   1735.93091
  1674.0    0.000597    1028.25488   1734.96863
  1680.0    0.000595    1027.91846   1734.00769
  1682.0    0.000595    1027.58191   1733.04810
  1740.0    0.000575    1027.24536   1732.09009
  1788.0    0.000559    1026.90918   1731.13379
  1742.0    0.000574    1026.57288   1730.17859
  1779.0    0.000562    1026.23669   1729.22510
  1688.0    0.000592    1025.90063   1728.27319
  1682.0    0.000595    1025.56458   1727.32263
  1707.0    0.000586    1025.22864   1726.37402
  1687.0    0.000593    1024.89294   1725.42578
  1721.0    0.000581    1024.55713   1724.48022
  1702.0    0.000588    1024.22156   1723.53540
  1728.0    0.000579    1023.88586   1722.59204
  1744.0    0.000573    1023.55048   1721.65039
  1690.0    0.000592    1023.21503   1720.71069
  1711.0    0.000584    1022.87964   1719.77197
  1687.0    0.000593    1022.54443   1718.83484
  1659.0    0.000603    1022.20935   1717.89893
  1747.0    0.000572    1021.87421   1716.96472
  1736.0    0.000576    1021.53918   1716.03198
  1633.0    0.000612    1021.20428   1715.10010
  1725.0    0.000580    1020.86945   1714.17065
  1690.0    0.000592    1020.53479   1713.24207
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  169.0     0.00592     159.50171    163.09184
  187.0     0.00535     159.47990    163.36034
  167.0     0.00599     159.45808    163.65555
  163.0     0.00613     159.43622    163.97675
  164.0     0.00610     159.41437    164.32280
  183.0     0.00546     159.39247    164.69165
  187.0     0.00535     159.37054    165.08014
  182.0     0.00549     159.34860    165.48640
  168.0     0.00595     159.32661    165.90553
  182.0     0.00549     159.30461    166.33241
  186.0     0.00538     159.28258    166.76112
  185.0     0.00541     159.26054    167.18457
  186.0     0.00538     159.23845    167.59438
  185.0     0.00541     159.21634    167.98163
  193.0     0.00518     159.19421    168.33621
  183.0     0.00546     159.17206    168.64758
  181.0     0.00552     159.14987    168.90544
  189.0     0.00529     159.12764    169.10001
  182.0     0.00549     159.10541    169.22308
  175.0     0.00571     159.08315    169.26904
  196.0     0.00510     159.06085    169.23517
  213.0     0.00469     159.03854    169.12215
  191.0     0.00524     159.01619    168.93381
  190.0     0.00526     158.99382    168.67709
  189.0     0.00529     158.97142    168.36095
  200.0     0.00500     158.94902    167.99559
  177.0     0.00565     158.92656    167.59172
  192.0     0.00521     158.90408    167.15993
  185.0     0.00541     158.88158    166.71016
  170.0     0.00588     158.85907    166.25140
  170.0     0.00588     158.83650    165.79172
  164.0     0.00610     158.81392    165.33806
  175.0     0.00571     158.79132    164.89638
  206.0     0.00485     158.76869    164.47154
  176.0     0.00568     158.74602    164.06778
  178.0     0.00562     158.72333    163.68822
  171.0     0.00585     158.70062    163.33540
  185.0     0.00541     158.67787    163.01103
  180.0     0.00556     158.65512    162.71640
  176.0     0.00568     158.63232    162.45204
  157.0     0.00637     158.60951    162.21812
  173.0     0.00578     158.58667    162.01428
  170.0     0.00588     158.56380    161.83983
  162.0     0.00617     158.54089    161.69382
  179.0     0.00559     158.51797    161.57500
  173.0     0.00578     158.49503    161.48187
  177.0     0.00565     158.47206    161.41281
  166.0     0.00602     158.44905    161.36624
  191.0     0.00524     158.42601    161.34035
  171.0     0.00585     158.40294    161.33336
  166.0     0.00602     158.37987    161.34892
  177.0     0.00565     158.35677    161.37425
  151.0     0.00662     158.33362    161.41316
  181.0     0.00552     158.31046    161.46391
  176.0     0.00568     158.28728    161.52493
  159.0     0.00629     158.26405    161.59494
  169.0     0.00592     158.24081    161.67300
  190.0     0.00526     158.21756    161.75844
  168.0     0.00595     158.19426    161.85086
  204.0     0.00490     158.17093    161.95062
  194.0     0.00515     158.14757    162.05807
  175.0     0.00571     158.12421    162.17386
  155.0     0.00645     158.10080    162.29848
  201.0     0.00498     158.07738    162.43253
  190.0     0.00526     158.05392    162.57626
  175.0     0.00571     158.03044    162.72940
  186.0     0.00538     158.00693    162.89130
  189.0     0.00529     157.98338    163.06070
  164.0     0.00610     157.95982    163.23570
  181.0     0.00552     157.93623    163.41370
  163.0     0.00613     157.91261    163.59145
  182.0     0.00549     157.88901    163.76495
  182.0     0.00549     157.86531    163.92946
  173.0     0.00578     157.84161    164.07950
  174.0     0.00575     157.81789    164.20959
  179.0     0.00559     157.79414    164.31361
  191.0     0.00524     157.77037    164.38593
  173.0     0.00578     157.74655    164.42149
  183.0     0.00546     157.72273    164.41640
  169.0     0.00592     157.69888    164.36839
  166.0     0.00602     157.67499    164.27692
  170.0     0.00588     157.65108    164.14346
  167.0     0.00599     157.62714    163.97119
  184.0     0.00543     157.60318    163.76453
  180.0     0.00556     157.57919    163.52890
  163.0     0.00613     157.55516    163.27008
  171.0     0.00585     157.53114    162.99397
  189.0     0.00529     157.50705    162.70627
  191.0     0.00524     157.48296    162.41202
  176.0     0.00568     157.45885    162.11597
  165.0     0.00606     157.43468    161.81656
  163.0     0.00613     157.41049    161.52817
  187.0     0.00535     157.38628    161.24834
  171.0     0.00585     157.36206    160.97929
  182.0     0.00549     157.33780    160.72310
  159.0     0.00629     157.31351    160.48123
  173.0     0.00578     157.28920    160.25485
  186.0     0.00538     157.26485    160.04482
  172.0     0.00581     157.24048    159.85165
  164.0     0.00610     157.21608    159.67569
  170.0     0.00588     157.19168    159.51704
  168.0     0.00595     157.16722    159.37552
  171.0     0.00585     157.14273    159.25121
  173.0     0.00578     157.11823    159.14374
  166.0     0.00602     157.09372    159.05292
  169.0     0.00592     157.06914    158.97865
  160.0     0.00625     157.04456    158.92070
  160.0     0.00625     157.01994    158.87909
  173.0     0.00578     156.99532    158.85384
  176.0     0.00568     156.97064    158.84523
  168.0     0.00595     156.94594    158.85362
  179.0     0.00559     156.92122    158.87967
  186.0     0.00538     156.89647    158.92403
  177.0     0.00565     156.87170    158.98752
  184.0     0.00543     156.84691    159.07118
  169.0     0.00592     156.82208    159.17601
  167.0     0.00599     156.79721    159.30331
  161.0     0.00621     156.77232    159.45409
  167.0     0.00599     156.74742    159.62950
  173.0     0.00578     156.72249    159.83163
  180.0     0.00556     156.69751    160.05917
  163.0     0.00613     156.67253    160.31396
  199.0     0.00503     156.64751    160.59616
  178.0     0.00562     156.62245    160.90570
  163.0     0.00613     156.59738    161.24214
  188.0     0.00532     156.57228    161.60446
  163.0     0.00613     156.54715    161.99095
  171.0     0.00585     156.52199    162.39958
  154.0     0.00649     156.49680    162.82726
  180.0     0.00556     156.47162    163.27025
  183.0     0.00546     156.44637    163.72383
  166.0     0.00602     156.42110    164.18266
  171.0     0.00585     156.39581    164.64006
  169.0     0.00592     156.37048    165.09554
  168.0     0.00595     156.34514    165.52620
  193.0     0.00518     156.31975    165.92955
  198.0     0.00505     156.29436    166.29526
  190.0     0.00526     156.26892    166.61244
  179.0     0.00559     156.24347    166.87105
  167.0     0.00599     156.21799    167.05966
  169.0     0.00592     156.19246    167.17386
  196.0     0.00510     156.16692    167.20685
  186.0     0.00538     156.14136    167.15636
  187.0     0.00535     156.11577    167.02374
  171.0     0.00585     156.09015    166.81342
  163.0     0.00613     156.06448    166.53186
  173.0     0.00578     156.03883    166.18932
  182.0     0.00549     156.01312    165.79546
  174.0     0.00575     155.98738    165.36115
  178.0     0.00562     155.96161    164.89676
  172.0     0.00581     155.93584    164.41235
  182.0     0.00549     155.91002    163.91663
  172.0     0.00581     155.88417    163.41771
  181.0     0.00552     155.85829    162.92250
  179.0     0.00559     155.83240    162.43686
  187.0     0.00535     155.80647    161.96561
  205.0     0.00488     155.78052    161.51289
  185.0     0.00541     155.75455    161.08194
  170.0     0.00588     155.72855    160.67519
  175.0     0.00571     155.70251    160.29451
  172.0     0.00581     155.67644    159.94113
  168.0     0.00595     155.65034    159.61584
  182.0     0.00549     155.62422    159.31891
  166.0     0.00602     155.59808    159.05014
  178.0     0.00562     155.57191    158.80934
  195.0     0.00513     155.54572    158.59576
  166.0     0.00602     155.51949    158.40872
  177.0     0.00565     155.49321    158.24733
  184.0     0.00543     155.46693    158.11081
  177.0     0.00565     155.44063    158.00940
  157.0     0.00637     155.41428    157.92026
  181.0     0.00552     155.38794    157.85396
  157.0     0.00637     155.36153    157.81012
  152.0     0.00658     155.33510    157.78856
  178.0     0.00562     155.30864    157.78960
  176.0     0.00568     155.28218    157.81349
  183.0     0.00546     155.25566    157.86095
  176.0     0.00568     155.22913    157.93291
  192.0     0.00521     155.20256    158.03058
  177.0     0.00565     155.17598    158.15535
  162.0     0.00617     155.14935    158.30867
  179.0     0.00559     155.12270    158.49225
  183.0     0.00546     155.09604    158.70792
  157.0     0.00637     155.06934    158.95729
  164.0     0.00610     155.04259    159.24188
  160.0     0.00625     155.01584    159.56343
  158.0     0.00633     154.98906    159.92293
  177.0     0.00565     154.96225    160.32127
  181.0     0.00552     154.93541    160.75882
  192.0     0.00521     154.90855    161.23537
  188.0     0.00532     154.88165    161.75011
  194.0     0.00515     154.85472    162.30132
  176.0     0.00568     154.82774    162.88669
  175.0     0.00571     154.80078    163.50273
  167.0     0.00599     154.77377    164.14493
  177.0     0.00565     154.74672    164.80782
  197.0     0.00508     154.71968    165.48447
  185.0     0.00541     154.69258    166.16696
  184.0     0.00543     154.66545    166.84598
  195.0     0.00513     154.63829    167.51085
  195.0     0.00513     154.61113    168.14993
  207.0     0.00483     154.58392    168.75034
  199.0     0.00503     154.55669    169.29826
  222.0     0.00450     154.52942    169.77975
  212.0     0.00472     154.50215    170.18062
  176.0     0.00568     154.47482    170.48785
  177.0     0.00565     154.44746    170.69012
  204.0     0.00490     154.42012    170.77887
  205.0     0.00488     154.39272    170.74913
  176.0     0.00568     154.36526    170.60028
  196.0     0.00510     154.33780    170.33604
  172.0    .            .            .
_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  255.023    239.714    180.00   8.18940  12.49
   0   1   1 o  210.862    164.859     0.00    5.25747   8.98
   1   1   0 o  266.738    81.519     180.00   4.72815   4.22
   0   2   0 o  1358.160   543.216    180.00   4.09470  16.25
   1   1   1 o  594.427    341.438     0.00    3.89251  13.15
   0   2   1 o  -4.169     206.779     0.00    3.51560   0.02
   0   0   2 o  15945.602  17745.646  180.00   3.42856  49.40
   0   1   2 o  457.698    753.720    180.00   3.16258   7.79
   2   1   0 o  52.423     72.992     180.00   3.09530   0.46
   1   2   0 o  1945.883   2553.723   180.00   3.09530  13.70
   1   2   1 o  8766.049   8897.324   180.00   2.82119  99.48
   2   1   1 o  3672.671   3727.961   180.00   2.82119  41.90
   1   1   2 o  5965.532   6072.919    0.00    2.77562  70.08
   0   3   0 o  19315.205  18777.840   0.00    2.72980 100.00
   0   2   2 o  3567.412   3395.707   180.00   2.62874  35.38
   0   3   1 o  1088.718   728.434     0.00    2.53622   9.37
   2   2   0 o  612.515    146.199     0.00    2.36408   2.25
   1   2   2 o  1133.965   986.406    180.00   2.29752   7.97
   2   1   2 o  294.914    257.323     0.00    2.29752   2.03
   1   3   0 o  1589.741   1457.954   180.00   2.27133   5.36
   3   1   0 o  9392.105   8626.404    0.00    2.27133  31.17
   2   2   1 o  376.042    293.781    180.00   2.23498   2.55
   0   1   3 o  160.349    39.935      0.00    2.20156   1.07
   1   3   1 o  515.759    378.009    180.00   2.15613   3.00
   3   1   1 o  1412.170   1012.527    0.00    2.15613   8.69
   0   3   2 o  689.020    373.877     0.00    2.13557   4.07
   1   1   3 o  1987.147   1386.634    0.00    2.05786  11.50
   0   4   0 o  1255.812   726.126     0.00    2.04735   3.40
   0   2   3 o  1501.486   1050.372    0.00    1.99581   8.01
   0   4   1 o  122.084    62.068      0.00    1.96177   0.63
   2   2   2 o  9646.240   8568.876    0.00    1.94626  48.29
   3   1   2 o  2388.708   2202.387   180.00   1.89352  11.16
   1   3   2 o  1953.514   1802.105   180.00   1.89352   9.07
   3   2   0 o  2610.998   2491.964   180.00   1.87878   5.80
   2   3   0 o   1.997      1.645      0.00    1.87878   0.02
   1   2   3 o  7084.887   7090.513    0.00    1.83871  32.29
   2   1   3 o  3107.936   3110.421    0.00    1.83871  14.27
   3   2   1 o  2875.389   3000.704    0.00    1.81199  12.06
   2   3   1 o  2567.076   2678.580    0.00    1.81199  10.73
   4   1   0 o  5152.995   4817.905    0.00    1.78707  10.40
   1   4   0 o  4822.624   4513.858    0.00    1.78707   9.58
   0   4   2 o  3769.763   3948.788   180.00   1.75780  15.17
   0   3   3 o  422.436    480.454    180.00   1.75249   1.67
   4   1   1 o   8.285     43.044      0.00    1.72931   0.05
   1   4   1 o  28.383     121.552     0.00    1.72931   0.12
   0   0   4 o  28364.695  32287.109   0.00    1.71428  19.10
   0   1   4 o  63.111     476.154    180.00   1.67791   0.31
   3   2   2 o  17.547     27.876     180.00   1.64762   0.06
   2   3   2 o  1826.368   2895.140   180.00   1.64762   6.35
   2   2   3 o   4.038     20.808     180.00   1.64325   0.00
   0   5   0 o -13.267     43.105      0.00    1.63788   0.00
   1   1   4 o  35.632     54.374      0.00    1.61162   0.12
   3   1   3 o  462.655    729.275    180.00   1.61113   1.62
   1   3   3 o  592.923    918.001    180.00   1.61113   1.97
   0   5   1 o  364.292    804.906     0.00    1.59307   1.10
   4   1   2 o  -0.354      0.232      0.00    1.58472   0.01
   1   4   2 o  160.904    207.368     0.00    1.58472   0.58
   0   2   4 o -24.321     91.565     180.00   1.58129   0.00
   3   3   0 o -33.928     872.371     0.00    1.57605   0.05
   4   2   0 o  2028.655   3969.106   180.00   1.54765   3.07
   2   4   0 o   1.615     20.991     180.00   1.54765   0.03
   3   3   1 o  968.118    1424.892    0.00    1.53600   2.86
   0   4   3 o  -5.195     13.799     180.00   1.52503   0.00
   4   2   1 o  680.531    1047.316   180.00   1.50968   1.97
   2   4   1 o  227.619    342.439    180.00   1.50968   0.62
   2   1   4 o  1065.618   1410.526   180.00   1.49965   3.13
   1   2   4 o  494.609    670.732    180.00   1.49965   1.60
   0   5   2 o  3825.318   4013.055   180.00   1.47790  10.17
   1   5   0 o  708.994    1279.234   180.00   1.47086   1.00
   5   1   0 o  -1.685      1.439      0.00    1.47086   0.01
   0   3   4 o  3204.167   3361.674    0.00    1.45175   8.79
   2   3   3 o  2917.921   3052.061   180.00   1.45140   7.53
   3   2   3 o  217.063    228.417    180.00   1.45140   0.64
   5   1   1 o  371.207    410.745    180.00   1.43815   0.96
   1   5   1 o  3038.140   3350.711   180.00   1.43815   7.57
   3   3   2 o  339.934    782.349     0.00    1.43200   1.02
   2   4   2 o  204.936    451.088     0.00    1.41060   0.49
   4   2   2 o  85.153     198.398     0.00    1.41060   0.23
   4   1   3 o  129.387    342.899    180.00   1.40785   0.33
   1   4   3 o  102.858    269.031    180.00   1.40785   0.26
   2   2   4 o  -1.582     18.318     180.00   1.38781   0.00
   3   1   4 o   3.008     115.731     0.00    1.36830   0.00
   1   3   4 o -19.648     188.736    180.00   1.36830   0.00
   0   6   0 o -37.916     508.359     0.00    1.36490   0.00
   0   1   5 o  16.747     37.546      0.00    1.35259   0.04
   5   1   2 o  300.032    633.709    180.00   1.35172   0.68
   1   5   2 o  380.722    800.144     0.00    1.35172   0.86
   3   4   0 o  14.298     222.168    180.00   1.34633   0.03
   4   3   0 o  12.248     177.854     0.00    1.34633   0.02
   0   6   1 o   0.727      4.442     180.00   1.33864   0.00
   0   5   3 o   1.891     193.870     0.00    1.33135   0.02
   4   3   1 o  130.039    138.378    180.00   1.32111   0.26
   3   4   1 o  2171.456   2311.664    0.00    1.32111   4.38
   1   1   5 o  213.031    221.947     0.00    1.31714   0.46
   0   4   4 o  99.410     110.990     0.00    1.31437   0.23
   2   5   0 o  3463.256   4154.213    0.00    1.31135   3.44
   5   2   0 o  1022.602   1223.822    0.00    1.31135   1.00
   0   2   5 o  251.095    202.709     0.00    1.30042   0.52
   3   3   3 o  154.259    40.061     180.00   1.29750   0.33
   5   2   1 o  222.605    225.411    180.00   1.28801   0.46
   2   5   1 o  880.883    891.370    180.00   1.28801   1.71
   4   2   3 o  2659.278   2326.536    0.00    1.28152   5.13
   2   4   3 o  315.679    276.683     0.00    1.28152   0.60
   0   6   2 o  834.751    585.984     0.00    1.26811   1.64
   3   2   4 o  1307.299   951.533    180.00   1.26635   2.54
   2   3   4 o  28.224     19.433      0.00    1.26635   0.06
   2   1   5 o  962.861    765.930    180.00   1.25386   1.92
   1   2   5 o  2520.507   2007.857   180.00   1.25386   4.99
   3   4   2 o  48.787     37.249     180.00   1.25317   0.11
   4   3   2 o  2733.435   2212.460   180.00   1.25317   4.94
   1   6   0 o  1714.062   1151.279   180.00   1.24887   1.52
   6   1   0 o  867.374    576.062    180.00   1.24887   0.78
   4   1   4 o  2595.899   2132.113    0.00    1.23711   4.84
   1   4   4 o  1708.866   1406.539    0.00    1.23711   3.16
   5   1   3 o  30.786     22.791      0.00    1.23689   0.08
   1   5   3 o  2923.202   2394.366    0.00    1.23689   5.33
   6   1   1 o  703.769    460.803    180.00   1.22866   1.19
   1   6   1 o  429.797    277.359    180.00   1.22866   0.75
   0   3   5 o  184.948    125.712     0.00    1.22546   0.33
   2   5   2 o  887.476    570.564     0.00    1.22482   1.56
   5   2   2 o  5918.594   3846.592    0.00    1.22482  10.22
   2   2   5 o  984.090    171.584    180.00   1.18627   1.65
   0   5   4 o  716.166    169.438     0.00    1.18424   1.17
   4   4   0 o  8145.386   2902.839    0.00    1.18204   6.47
   1   3   5 o  400.081    198.444    180.00   1.17401   0.65
   3   1   5 o  582.147    276.879     0.00    1.17401   0.98
   1   6   2 o   2.412      1.258     180.00   1.17345   0.00
   6   1   2 o  930.138    463.512     0.00    1.17345   1.46
   0   6   3 o  63.093     28.083     180.00   1.17187   0.10
   3   5   0 o  302.900    106.879     0.00    1.16991   0.23
   0   7   0 o  26.422      9.717     180.00   1.16991   0.02
   5   3   0 o  1978.547   701.290     0.00    1.16991   1.52
   4   4   1 o  1642.038   788.241    180.00   1.16486   2.50
   3   3   4 o  713.596    446.888     0.00    1.16023   1.15
   3   4   3 o  4294.753   2691.539   180.00   1.16005   6.77
   4   3   3 o  23.456     14.327      0.00    1.16005   0.04
   3   5   1 o  274.096    66.724     180.00   1.15325   0.41
   5   3   1 o   1.721      0.440      0.00    1.15325   0.00
   0   7   1 o  14.866      4.403     180.00   1.15325   0.02
   2   4   4 o  1631.294   1107.505   180.00   1.14876   2.65
   4   2   4 o  2557.685   1736.785   180.00   1.14876   4.15
   0   0   6 o  12369.267  7498.130   180.00   1.14285   3.42
   0   4   5 o  101.470    34.958      0.00    1.13941   0.16
   5   2   3 o  377.214    166.970     0.00    1.13745   0.59
   2   5   3 o  1701.619   780.617     0.00    1.13745   2.61
   2   6   0 o  143.242    35.367     180.00   1.13567   0.11
   6   2   0 o  486.654    109.320    180.00   1.13567   0.37
   0   1   6 o  1212.429   262.852    180.00   1.13188   1.96
   6   2   1 o  109.852    20.780     180.00   1.12040   0.16
   2   6   1 o  270.484    50.890      0.00    1.12040   0.39
   4   4   2 o  624.598    296.654    180.00   1.11749   0.92
   1   5   4 o  3086.388   1834.932   180.00   1.11628   4.76
   5   1   4 o  81.614     45.016     180.00   1.11628   0.14
   1   1   6 o  3624.150   2317.714    0.00    1.11086   5.89
   2   3   5 o  687.515    561.450     0.00    1.10770   1.10
   3   2   5 o  1568.672   1284.133    0.00    1.10770   2.49
   3   5   2 o  1992.935   1645.187   180.00   1.10723   2.98
   5   3   2 o  2426.083   1999.643   180.00   1.10723   3.65
   0   7   2 o  1261.387   1041.849   180.00   1.10723   1.88
   0   2   6 o  700.160    180.958    180.00   1.10078   1.08
   1   6   3 o  16.173      0.998     180.00   1.09595   0.03
   6   1   3 o  1284.134   396.861     0.00    1.09595   1.83
   1   4   5 o  119.321    21.252      0.00    1.08798   0.18
   4   1   5 o  26.178      4.245      0.00    1.08798   0.04
   1   7   0 o  670.344    357.278     0.00    1.08471   0.49
   7   1   0 o  5336.933   2878.170    0.00    1.08471   3.83
   2   6   2 o  1301.457   767.828    180.00   1.07806   1.85
   6   2   2 o  80.079     47.002      0.00    1.07806   0.11
   2   1   6 o  492.161    177.465    180.00   1.07211   0.74
   1   2   6 o   1.980      0.815     180.00   1.07211   0.00
   7   1   1 o  68.003     22.653      0.00    1.07139   0.09
   1   7   1 o  42.567     12.478     180.00   1.07139   0.06
   0   6   4 o  795.399    316.826     0.00    1.06779   1.14
   4   3   4 o  179.368    81.994      0.00    1.05882   0.25
   3   4   4 o  791.965    352.414    180.00   1.05882   1.13
   0   3   6 o  48.883     42.953     180.00   1.05419   0.08
   0   5   5 o  536.753    507.913     0.00    1.05149   0.78
   4   4   3 o   0.776      0.147      0.00    1.04995   0.00
   5   4   0 o  168.673    47.841     180.00   1.04855   0.11
   4   5   0 o  193.836    57.500      0.00    1.04855   0.13
   5   2   4 o   0.870      0.793     180.00   1.04156   0.00
   2   5   4 o  709.714    669.231     0.00    1.04156   1.05
   0   7   3 o  350.588    338.902    180.00   1.04142   0.50
   5   3   3 o  33.239     32.151     180.00   1.04142   0.05
   3   5   3 o  169.093    163.451     0.00    1.04142   0.24
   5   4   1 o  686.717    487.877     0.00    1.03650   0.95
   4   5   1 o  459.013    323.832    180.00   1.03650   0.65
   3   3   5 o  805.566    671.657     0.00    1.03458   1.21
   1   7   2 o  940.832    786.900     0.00    1.03419   1.34
   7   1   2 o  236.310    198.028    180.00   1.03419   0.33
   6   3   0 o  26.443     63.565     180.00   1.03177   0.02
   3   6   0 o  -1.074      0.528     180.00   1.03177   0.00
   2   2   6 o  1624.903   1444.090    0.00    1.02893   2.52
   2   4   5 o  89.999     83.173     180.00   1.02642   0.13
   4   2   5 o  291.923    268.374    180.00   1.02642   0.45
   0   8   0 o  974.389    1319.543    0.00    1.02368   0.72
   3   1   6 o  1291.570   2033.631   180.00   1.02090   2.02
   1   3   6 o  12.094     22.843     180.00   1.02090   0.03
   3   6   1 o  767.723    1222.304    0.00    1.02028   1.15
   6   3   1 o  274.018    436.646     0.00    1.02028   0.41
   6   2   3 o  16.538     33.473      0.00    1.01705   0.02
   2   6   3 o  50.528     99.133      0.00    1.01705   0.07
   0   8   1 o  -1.142     16.930     180.00   1.01246   0.00
   6   1   4 o  931.901    1173.983   180.00   1.00941   1.41
   1   6   4 o  457.758    579.107    180.00   1.00941   0.71
   5   1   5 o  132.420    180.092    180.00   1.00306   0.22
   1   5   5 o  910.625    1228.611   180.00   1.00306   1.44
   5   4   2 o  139.767    178.150    180.00   1.00270   0.21
   4   5   2 o  122.589    156.926    180.00   1.00270   0.19
   2   7   0 o  236.770    327.007    180.00   1.00049   0.19
   7   2   0 o  222.909    305.436    180.00   1.00049   0.17
   0   4   6 o  212.931    769.069    180.00   0.99791   0.44
   7   2   1 o  -4.987     23.772      0.00    0.99001   0.00
   2   7   1 o -47.122     338.130     0.00    0.99001   0.00
   3   6   2 o  662.640    1093.890    0.00    0.98800   1.04
   6   3   2 o  744.406    1231.988    0.00    0.98800   1.17
   0   8   2 o  1256.854   2196.977   180.00   0.98089   1.98
   1   7   3 o   2.703      5.739     180.00   0.97996   0.00
   7   1   3 o  94.301     267.486    180.00   0.97996   0.14
   3   2   6 o   2.951      8.211      0.00    0.97640   0.00
   2   3   6 o  115.594    388.059    180.00   0.97640   0.22
   4   4   4 o  830.017    1893.885    0.00    0.97313   1.44
   0   1   7 o   1.809      7.165     180.00   0.97265   0.00
   0   6   5 o   0.335      3.810     180.00   0.96743   0.00
   0   7   4 o   0.060      0.679      0.00    0.96633   0.00
   5   3   4 o -16.884     202.744     0.00    0.96633   0.00
   3   5   4 o  -3.463     70.592      0.00    0.96633   0.00
   1   4   6 o -17.099     100.721     0.00    0.96281   0.00
   4   1   6 o  -5.398     47.836      0.00    0.96281   0.00
   3   4   5 o -52.653     665.640     0.00    0.96075   0.00
   4   3   5 o  -3.387     55.225     180.00   0.96075   0.00
   7   2   2 o  -1.814     73.651     180.00   0.96044   0.00
   2   7   2 o  -1.824      7.089      0.00    0.96044   0.00
   1   1   7 o  -3.232      2.563      0.00    0.95922   0.00
   8   1   0 o   0.240      6.342     180.00   0.95850   0.00
   1   8   0 o  -9.878     308.636     0.00    0.95850   0.00
   5   4   3 o -18.598     226.065    180.00   0.95305   0.00
   4   5   3 o -18.002     158.881     0.00    0.95305   0.00
   0   2   7 o  -0.728     11.940      0.00    0.95270   0.00
   8   1   1 o  -2.892     106.446    180.00   0.94927   0.00
   1   8   1 o  -8.346     121.877    180.00   0.94927   0.00
   2   5   5 o -33.188     302.670    180.00   0.94779   0.00
   5   2   5 o -15.889     82.256     180.00   0.94779   0.00
   2   6   4 o  -1.567      2.432     180.00   0.94676   0.00
   6   2   4 o  147.994    473.978    180.00   0.94676   0.29
   5   5   0 o -77.277     1046.019    0.00    0.94563   0.00
   6   3   3 o  -5.523      0.041     180.00   0.94040   0.00
   3   6   3 o -40.464     292.648    180.00   0.94040   0.00
   4   6   0 o  -3.665     32.667      0.00    0.93939   0.00
   6   4   0 o -29.116     203.349    180.00   0.93939   0.00
   0   5   6 o  114.086    447.414    180.00   0.93725   0.26
   5   5   1 o   1.877     335.734    180.00   0.93677   0.04
   0   8   3 o  12.091     70.810      0.00    0.93426   0.02
   1   2   7 o  139.125    817.504     0.00    0.93393   0.34
   2   1   7 o  75.004     466.372     0.00    0.93393   0.19
   6   4   1 o -22.400     216.261     0.00    0.93070   0.00
   4   6   1 o  -0.233      4.417      0.00    0.93070   0.00
   3   3   6 o -56.322     441.733     0.00    0.92521   0.00
   1   6   5 o  18.893     156.316    180.00   0.92338   0.05
   6   1   5 o  23.017     167.269    180.00   0.92338   0.05
   8   1   2 o  60.834     520.420    180.00   0.92310   0.17
   1   8   2 o  -0.229     22.489     180.00   0.92310   0.01
   0   3   7 o   5.088     54.554     180.00   0.92202   0.01
   3   7   0 o   1.196     468.434    180.00   0.92138   0.03
   7   3   0 o  -1.003     42.620     180.00   0.92138   0.00
   2   4   6 o   0.425     86.910     180.00   0.91936   0.01
   4   2   6 o  -4.829     170.773     0.00    0.91936   0.01
   7   1   4 o  977.946    1572.327    0.00    0.91663   1.70
   1   7   4 o  43.930     74.551      0.00    0.91663   0.09
   7   2   3 o  71.624     114.902    180.00   0.91654   0.12
   2   7   3 o  49.685     86.832     180.00   0.91654   0.10
   7   3   1 o  51.474     81.922      0.00    0.91317   0.10
   3   7   1 o  93.727     148.443     0.00    0.91317   0.17
   5   5   2 o  131.966    674.770     0.00    0.91159   0.30
   0   9   0 o -49.939     432.027     0.00    0.90993   0.00
   4   6   2 o   4.507     20.729     180.00   0.90600   0.01
   6   4   2 o  18.190     53.743     180.00   0.90600   0.03
   2   2   7 o  -2.035     10.965      0.00    0.90497   0.00
   1   5   6 o  13.817     17.494      0.00    0.90245   0.03
   5   1   6 o  166.310    207.789    180.00   0.90245   0.29
   0   9   1 o  229.832    215.758     0.00    0.90203   0.37
   1   3   7 o   0.169      0.425     180.00   0.89950   0.00
   3   1   7 o  88.003     164.281    180.00   0.89950   0.17
   4   4   5 o  657.449    504.000    180.00   0.89536   1.08
   4   5   4 o  34.025     28.207     180.00   0.89449   0.06
   5   4   4 o  77.890     64.842     180.00   0.89449   0.13
   8   2   0 o  375.903    273.676     0.00    0.89354   0.30
   2   8   0 o  749.087    538.402     0.00    0.89354   0.62
   0   7   5 o  138.091    38.744     180.00   0.89006   0.22
   5   3   5 o   5.548      1.444     180.00   0.89006   0.01
   3   5   5 o  40.045     10.456     180.00   0.89006   0.07
   3   7   2 o  29.606      7.006     180.00   0.88981   0.05
   7   3   2 o  153.927    31.656     180.00   0.88981   0.25
   8   2   1 o  780.894    173.342     0.00    0.88605   1.24
   2   8   1 o  558.868    125.823     0.00    0.88605   0.88
   6   3   4 o  36.107      7.881     180.00   0.88400   0.06
   3   6   4 o   2.890      0.001     180.00   0.88400   0.01
   8   1   3 o  58.203     12.845     180.00   0.88392   0.09
   1   8   3 o  339.506    75.653      0.00    0.88392   0.55
   0   4   7 o  115.319    21.312     180.00   0.88365   0.20
   0   9   2 o  1051.845   293.753     0.00    0.87949   1.74
   0   8   4 o  1352.902   434.207     0.00    0.87890   2.30
   0   6   6 o  1557.419   395.201     0.00    0.87625   2.77
   6   2   5 o  17.260      3.711     180.00   0.87469   0.03
   2   6   5 o  259.849    55.556      0.00    0.87469   0.45
   5   5   3 o  1086.164   257.490     0.00    0.87380   1.84
   4   3   6 o  1466.801   408.360    180.00   0.87127   2.64
   3   4   6 o  129.693    32.291     180.00   0.87127   0.24
   6   4   3 o  195.623    50.603     180.00   0.86887   0.35
   4   6   3 o  26.259      7.435     180.00   0.86887   0.04
   3   2   7 o  592.908    166.330    180.00   0.86861   1.12
   2   3   7 o  1542.793   442.473    180.00   0.86861   2.88
_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               8.189
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
