data_APS-17_publ

_pd_block_id
  2010-01-22T09:45|APS-17|Matthias_Gottschalk|STOE_Stadi_P

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2010-01-22T09:45
_audit_author_name                     "Matthias Gottschalk"
_audit_update_record
; 2010-01-22T09:45  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         1.03
_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                         9.47601(9)
_cell_length_b                         9.47601
_cell_length_c                         6.84722(8)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           532.471(13)
_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       0.0029(4)    1.0        Uiso   0.0275(7)     4
Ca
Ca2    -0.00470(28)  0.24959(24)  0.25         1.0        Uiso   0.0310(6)     6
P 
P1      0.36939(31)  0.40133(31)  0.25         1.0        Uiso   0.0298(8)     6
O 
O1      0.4858(6)    0.3306(6)    0.25         1.0        Uiso   0.0179(17)    6
O 
O2      0.4639(6)    0.5877(6)    0.25         1.0        Uiso   0.0256(18)    6
O 
O3      0.2586(4)    0.3445(4)    0.0676(5)    1.0        Uiso   0.0227(13)   12
F 
F1      0.0          0.0          0.25         0.589(14)  Uiso   0.031(4)      2
Cl
Cl1     0.0          0.0          0.3954(20)   0.205(7)   Uiso   0.045(6)      4
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ca5 Cl0.41 F0.59 O12 P3"
_chemical_formula_weight               511.06
_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               3.464(6)  .     -2_664  N
  Ca1       Ca1               3.383(6)  .     -2_665  N
  Ca1       Ca2             3.9569(22)  .      1_655  N
  Ca1       Ca2             4.0269(21)  .      2_654  N
  Ca1       Ca2             3.9577(22)  .      3_665  N
  Ca1       Ca2             4.0275(21)  .      4_664  N
  Ca1       Ca2             3.9575(22)  .      5_555  N
  Ca1       Ca2             4.0278(21)  .      6_554  N
  Ca1       P1              3.6098(26)  .      1_555  N
  Ca1       P1              3.2085(25)  .      2_654  N
  Ca1       P1              3.6090(26)  .      3_655  N
  Ca1       P1              3.2094(25)  .      4_664  N
  Ca1       P1              3.6093(26)  .      5_665  N
  Ca1       P1              3.2089(25)  .      6_554  N
  Ca1       O1                2.399(4)  .      1_555  N
  Ca1       O1                2.399(4)  .      3_655  N
  Ca1       O1                2.399(4)  .      5_665  N
  Ca1       O2                2.452(4)  .      2_654  N
  Ca1       O2                2.453(4)  .      4_664  N
  Ca1       O2                2.452(4)  .      6_554  N
  Ca1       O3                2.809(4)  .     -1_665  N
  Ca1       O3                2.809(4)  .     -3_555  N
  Ca1       O3                2.808(4)  .     -5_655  N
  Ca2       Ca1             3.9569(22)  .      1_455  N
  Ca2       Ca1             4.0278(21)  .      2_555  N
  Ca2       Ca1             4.0275(21)  .     -1_665  N
  Ca2       Ca1             3.9577(22)  .     -2_565  N
  Ca2       Ca2             4.1740(10)  .      2_554  N
  Ca2       Ca2             4.1740(10)  .      2_555  N
  Ca2       Ca2             4.1356(31)  .      3_555  N
  Ca2       Ca2             4.1356(31)  .      5_555  N
  Ca2       Ca2             4.1740(10)  .      6_554  N
  Ca2       Ca2             4.1740(10)  .      6_555  N
  Ca2       P1              3.0881(34)  .      1_555  N
  Ca2       P1              3.3491(34)  .      3_555  N
  Ca2       P1              3.4501(33)  .      5_565  N
  Ca2       O1                2.753(6)  .      3_555  N
  Ca2       O2                2.356(5)  .      5_565  N
  Ca2       O3                2.520(4)  .      1_555  N
  Ca2       O3              2.3226(33)  .      2_555  N
  Ca2       O3                2.520(4)  .     -4_555  N
  Ca2       O3              2.3226(33)  .     -5_555  N
  Ca2       F1              2.3877(18)  .      1_555  N
  Ca2       Cl1               2.587(5)  .      1_555  N
  Ca2       Cl1              3.405(10)  .      2_554  N
  Ca2       Cl1              3.405(10)  .     -1_556  N
  Ca2       Cl1               2.587(5)  .     -2_555  N
  P1        Ca1             3.6098(26)  .      1_555  N
  P1        Ca1             3.2089(25)  .      2_555  N
  P1        Ca1             3.2094(25)  .     -1_665  N
  P1        Ca1             3.6090(26)  .     -2_665  N
  P1        Ca2             3.0881(34)  .      1_555  N
  P1        Ca2             3.4501(33)  .      3_665  N
  P1        Ca2             3.3491(34)  .      5_555  N
  P1        O1                1.551(5)  .      1_555  N
  P1        O2                1.530(5)  .      1_555  N
  P1        O3              1.5452(35)  .      1_555  N
  P1        O3              1.5452(35)  .     -4_555  N
  O1        Ca1               2.399(4)  .      1_555  N
  O1        Ca1               2.399(4)  .     -2_665  N
  O1        Ca2               2.753(6)  .      5_555  N
  O1        P1                1.551(5)  .      1_555  N
  O2        Ca1               2.452(4)  .      2_555  N
  O2        Ca1               2.453(4)  .     -1_665  N
  O2        Ca2               2.356(5)  .      3_665  N
  O2        P1                1.530(5)  .      1_555  N
  O3        Ca1               2.809(4)  .     -1_665  N
  O3        Ca2               2.520(4)  .      1_555  N
  O3        Ca2             2.3226(33)  .      6_554  N
  O3        P1              1.5452(35)  .      1_555  N
  F1        Ca2             2.3877(18)  .      1_555  N
  F1        Ca2             2.3877(18)  .      3_555  N
  F1        Ca2             2.3877(18)  .      5_555  N
  F1        Cl1              0.996(14)  .      1_555  N
  F1        Cl1              2.428(14)  .      2_554  N
  F1        Cl1              2.428(14)  .     -1_556  N
  F1        Cl1              0.996(14)  .     -2_555  N
  Cl1       Ca2               2.587(5)  .      1_555  N
  Cl1       Ca2              3.405(10)  .      2_555  N
  Cl1       Ca2               2.587(5)  .      3_555  N
  Cl1       Ca2              3.405(10)  .      4_555  N
  Cl1       Ca2               2.587(5)  .      5_555  N
  Cl1       Ca2              3.405(10)  .      6_555  N
  Cl1       F1               0.996(14)  .      1_555  N
  Cl1       F1               2.428(14)  .      2_555  N
  Cl1       Cl1              1.432(27)  .     -1_556  N
  Cl1       Cl1              1.991(27)  .     -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                57.35(6)     -2_664  .      2_654  N
  Ca1       Ca1       P1                57.33(6)     -2_664  .      4_664  N
  Ca1       Ca1       P1                57.33(6)     -2_664  .      6_554  N
  Ca1       Ca1       O1              134.82(10)     -2_665  .      1_555  N
  Ca1       Ca1       O1              134.86(10)     -2_665  .      3_655  N
  Ca1       Ca1       O1              134.85(10)     -2_665  .      5_665  N
  Ca1       Ca1       O2               45.08(11)     -2_665  .      2_654  N
  Ca1       Ca1       O2               45.07(11)     -2_665  .      4_664  N
  Ca1       Ca1       O2               45.07(11)     -2_665  .      6_554  N
  Ca1       Ca1       O3                80.10(9)     -2_665  .     -1_665  N
  Ca1       Ca1       O3                80.09(9)     -2_665  .     -3_555  N
  Ca1       Ca1       O3                80.12(9)     -2_665  .     -5_655  N
  Ca1       Ca1       P1               122.68(6)     -2_665  .      2_654  N
  Ca1       Ca1       P1               122.65(6)     -2_665  .      4_664  N
  Ca1       Ca1       P1               122.66(6)     -2_665  .      6_554  N
  Ca1       Ca1       O1               45.15(10)     -2_666  .      1_555  N
  Ca1       Ca1       O1               45.16(10)     -2_666  .      3_655  N
  Ca1       Ca1       O1               45.17(10)     -2_666  .      5_665  N
  Ca1       Ca1       O2              134.94(11)     -2_666  .      2_654  N
  Ca1       Ca1       O2              134.90(11)     -2_666  .      4_664  N
  Ca1       Ca1       O2              134.93(11)     -2_666  .      6_554  N
  Ca1       Ca1       O3                99.89(9)     -2_666  .     -1_665  N
  Ca1       Ca1       O3                99.89(9)     -2_666  .     -3_555  N
  Ca1       Ca1       O3                99.92(9)     -2_666  .     -5_655  N
  P1        Ca1       P1                93.61(8)      2_654  .      4_664  N
  P1        Ca1       P1                93.62(8)      2_654  .      6_554  N
  P1        Ca1       O1              167.09(14)      2_654  .      1_555  N
  P1        Ca1       O1               97.69(10)      2_654  .      3_655  N
  P1        Ca1       O1               91.93(10)      2_654  .      5_665  N
  P1        Ca1       O2               27.42(11)      2_654  .      2_654  N
  P1        Ca1       O2               98.29(14)      2_654  .      4_664  N
  P1        Ca1       O2               66.44(13)      2_654  .      6_554  N
  P1        Ca1       O3               93.67(10)      2_654  .     -1_665  N
  P1        Ca1       O3              122.29(11)      2_654  .     -3_555  N
  P1        Ca1       O3                28.79(7)      2_654  .     -5_655  N
  P1        Ca1       P1                93.61(8)      4_664  .      6_554  N
  P1        Ca1       O1               91.91(10)      4_664  .      1_555  N
  P1        Ca1       O1              167.07(14)      4_664  .      3_655  N
  P1        Ca1       O1               97.66(10)      4_664  .      5_665  N
  P1        Ca1       O2               66.42(13)      4_664  .      2_654  N
  P1        Ca1       O2               27.41(11)      4_664  .      4_664  N
  P1        Ca1       O2               98.28(14)      4_664  .      6_554  N
  P1        Ca1       O3                28.78(7)      4_664  .     -1_665  N
  P1        Ca1       O3               93.66(10)      4_664  .     -3_555  N
  P1        Ca1       O3              122.28(11)      4_664  .     -5_655  N
  P1        Ca1       O1               97.66(10)      6_554  .      1_555  N
  P1        Ca1       O1               91.93(10)      6_554  .      3_655  N
  P1        Ca1       O1              167.09(14)      6_554  .      5_665  N
  P1        Ca1       O2               98.29(14)      6_554  .      2_654  N
  P1        Ca1       O2               66.42(13)      6_554  .      4_664  N
  P1        Ca1       O2               27.41(11)      6_554  .      6_554  N
  P1        Ca1       O3              122.27(11)      6_554  .     -1_665  N
  P1        Ca1       O3                28.79(7)      6_554  .     -3_555  N
  P1        Ca1       O3               93.68(10)      6_554  .     -5_655  N
  O1        Ca1       O1               75.77(15)      1_555  .      3_655  N
  O1        Ca1       O1               75.76(15)      1_555  .      5_665  N
  O1        Ca1       O2              153.76(17)      1_555  .      2_654  N
  O1        Ca1       O2               91.97(11)      1_555  .      4_664  N
  O1        Ca1       O2              124.20(16)      1_555  .      6_554  N
  O1        Ca1       O3               85.60(13)      1_555  .     -1_665  N
  O1        Ca1       O3               68.89(13)      1_555  .     -3_555  N
  O1        Ca1       O3              143.17(15)      1_555  .     -5_655  N
  O1        Ca1       O1               75.77(15)      3_655  .      5_665  N
  O1        Ca1       O2              124.23(16)      3_655  .      2_654  N
  O1        Ca1       O2              153.77(17)      3_655  .      4_664  N
  O1        Ca1       O2               92.00(11)      3_655  .      6_554  N
  O1        Ca1       O3              143.15(15)      3_655  .     -1_665  N
  O1        Ca1       O3               85.62(13)      3_655  .     -3_555  N
  O1        Ca1       O3               68.91(13)      3_655  .     -5_655  N
  O1        Ca1       O2               91.99(11)      5_665  .      2_654  N
  O1        Ca1       O2              124.19(16)      5_665  .      4_664  N
  O1        Ca1       O2              153.80(17)      5_665  .      6_554  N
  O1        Ca1       O3               68.88(13)      5_665  .     -1_665  N
  O1        Ca1       O3              143.14(15)      5_665  .     -3_555  N
  O1        Ca1       O3               85.62(13)      5_665  .     -5_655  N
  O2        Ca1       O2               75.63(17)      2_654  .      4_664  N
  O2        Ca1       O2               75.64(17)      2_654  .      6_554  N
  O2        Ca1       O3               68.26(14)      2_654  .     -1_665  N
  O2        Ca1       O3              124.57(15)      2_654  .     -3_555  N
  O2        Ca1       O3               55.87(12)      2_654  .     -5_655  N
  O2        Ca1       O2               75.63(17)      4_664  .      6_554  N
  O2        Ca1       O3               55.85(12)      4_664  .     -1_665  N
  O2        Ca1       O3               68.26(14)      4_664  .     -3_555  N
  O2        Ca1       O3              124.57(15)      4_664  .     -5_655  N
  O2        Ca1       O3              124.56(15)      6_554  .     -1_665  N
  O2        Ca1       O3               55.86(12)      6_554  .     -3_555  N
  O2        Ca1       O3               68.28(14)      6_554  .     -5_655  N
  O3        Ca1       O3               117.09(5)     -1_665  .     -3_555  N
  O3        Ca1       O3               117.11(5)     -1_665  .     -5_655  N
  O3        Ca1       O3               117.12(5)     -3_555  .     -5_655  N
  P1        Ca2       O1              172.57(13)      1_555  .      3_555  N
  P1        Ca2       O2               69.61(15)      1_555  .      5_565  N
  P1        Ca2       O3                29.85(8)      1_555  .      1_555  N
  P1        Ca2       O3              107.91(10)      1_555  .      2_555  N
  P1        Ca2       O3                29.85(8)      1_555  .     -4_556  N
  P1        Ca2       O3              107.91(10)      1_555  .     -5_555  N
  P1        Ca2       F1                82.86(7)      1_555  .      1_555  N
  P1        Ca2       Cl1               83.41(7)      1_555  .      1_555  N
  P1        Ca2       Cl1               85.00(5)      1_555  .      2_554  N
  P1        Ca2       Cl1               85.00(5)      1_555  .     -1_556  N
  P1        Ca2       Cl1               83.41(7)      1_555  .     -2_556  N
  O1        Ca2       O2              102.95(19)      3_555  .      5_565  N
  O1        Ca2       O3               149.97(8)      3_555  .      1_555  N
  O1        Ca2       O3                70.92(9)      3_555  .      2_555  N
  O1        Ca2       O3               149.97(8)      3_555  .     -4_556  N
  O1        Ca2       O3                70.92(9)      3_555  .     -5_555  N
  O1        Ca2       F1              104.58(13)      3_555  .      1_555  N
  O1        Ca2       Cl1             103.43(12)      3_555  .      1_555  N
  O1        Ca2       Cl1              100.16(9)      3_555  .      2_554  N
  O1        Ca2       Cl1              100.16(9)      3_555  .     -1_556  N
  O1        Ca2       Cl1             103.43(12)      3_555  .     -2_556  N
  O2        Ca2       O3               74.89(14)      5_565  .      1_555  N
  O2        Ca2       O3               87.00(12)      5_565  .      2_555  N
  O2        Ca2       O3               74.89(14)      5_565  .     -4_556  N
  O2        Ca2       O3               87.00(12)      5_565  .     -5_555  N
  O2        Ca2       F1              152.47(16)      5_565  .      1_555  N
  O2        Ca2       Cl1             144.93(19)      5_565  .      1_555  N
  O2        Ca2       Cl1             128.45(15)      5_565  .      2_554  N
  O2        Ca2       Cl1             128.45(15)      5_565  .     -1_556  N
  O2        Ca2       Cl1             144.93(19)      5_565  .     -2_556  N
  O3        Ca2       O3              137.59(16)      1_555  .      2_555  N
  O3        Ca2       O3               59.44(16)      1_555  .     -4_556  N
  O3        Ca2       O3                79.05(7)      1_555  .     -5_555  N
  O3        Ca2       F1                81.27(9)      1_555  .      1_555  N
  O3        Ca2       Cl1              92.91(18)      1_555  .      1_555  N
  O3        Ca2       Cl1              62.62(10)      1_555  .      2_554  N
  O3        Ca2       Cl1             104.30(12)      1_555  .     -1_556  N
  O3        Ca2       Cl1              70.68(14)      1_555  .     -2_556  N
  O3        Ca2       O3                79.05(7)      2_555  .     -4_556  N
  O3        Ca2       O3              138.86(18)      2_555  .     -5_555  N
  O3        Ca2       F1              101.95(11)      2_555  .      1_555  N
  O3        Ca2       Cl1              80.25(29)      2_555  .      1_555  N
  O3        Ca2       Cl1             144.36(19)      2_555  .      2_554  N
  O3        Ca2       Cl1              58.51(18)      2_555  .     -1_556  N
  O3        Ca2       Cl1             123.46(29)      2_555  .     -2_556  N
  O3        Ca2       O3              137.59(16)     -4_556  .     -5_555  N
  O3        Ca2       F1                81.27(9)     -4_556  .      1_555  N
  O3        Ca2       Cl1              70.68(14)     -4_556  .      1_555  N
  O3        Ca2       Cl1             104.30(12)     -4_556  .      2_554  N
  O3        Ca2       Cl1              62.62(10)     -4_556  .     -1_556  N
  O3        Ca2       Cl1              92.91(18)     -4_556  .     -2_556  N
  O3        Ca2       F1              101.95(11)     -5_555  .      1_555  N
  O3        Ca2       Cl1             123.46(29)     -5_555  .      1_555  N
  O3        Ca2       Cl1              58.51(18)     -5_555  .      2_554  N
  O3        Ca2       Cl1             144.36(19)     -5_555  .     -1_556  N
  O3        Ca2       Cl1              80.25(29)     -5_555  .     -2_556  N
  F1        Ca2       Cl1              22.64(28)      1_555  .      1_555  N
  F1        Ca2       Cl1              45.48(16)      1_555  .      2_554  N
  F1        Ca2       Cl1              45.48(16)      1_555  .     -1_556  N
  F1        Ca2       Cl1              22.64(28)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1              68.11(13)      1_555  .      2_554  N
  Cl1       Ca2       Cl1                22.8(4)      1_555  .     -1_556  N
  Cl1       Ca2       Cl1                45.3(6)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1              90.96(32)      2_554  .     -1_556  N
  Cl1       Ca2       Cl1                22.8(4)      2_554  .     -2_556  N
  Cl1       Ca2       Cl1              68.11(13)     -1_556  .     -2_556  N
  Ca1       P1        Ca1              65.32(11)      2_555  .     -1_665  N
  Ca1       P1        Ca2               79.50(7)      2_555  .      1_555  N
  Ca1       P1        O1              135.71(14)      2_555  .      1_555  N
  Ca1       P1        O2               47.57(16)      2_555  .      1_555  N
  Ca1       P1        O3              112.90(20)      2_555  .      1_555  N
  Ca1       P1        O3               61.09(15)      2_555  .     -4_556  N
  Ca1       P1        Ca2               79.49(7)     -1_665  .      1_555  N
  Ca1       P1        O1              135.72(14)     -1_665  .      1_555  N
  Ca1       P1        O2               47.58(16)     -1_665  .      1_555  N
  Ca1       P1        O3               61.08(15)     -1_665  .      1_555  N
  Ca1       P1        O3              112.89(20)     -1_665  .     -4_556  N
  Ca2       P1        O1              134.25(23)      1_555  .      1_555  N
  Ca2       P1        O2              114.24(27)      1_555  .      1_555  N
  Ca2       P1        O3               54.25(17)      1_555  .      1_555  N
  Ca2       P1        O3               54.25(17)      1_555  .     -4_556  N
  O1        P1        O2              111.51(34)      1_555  .      1_555  N
  O1        P1        O3              110.86(21)      1_555  .      1_555  N
  O1        P1        O3              110.86(21)      1_555  .     -4_556  N
  O2        P1        O3              107.79(21)      1_555  .      1_555  N
  O2        P1        O3              107.79(21)      1_555  .     -4_556  N
  O3        P1        O3              107.87(34)      1_555  .     -4_556  N
  Ca1       O1        Ca1              89.68(19)      1_555  .     -2_665  N
  Ca1       O1        Ca2             100.15(14)      1_555  .      5_555  N
  Ca1       O1        P1              130.86(13)      1_555  .      1_555  N
  Ca1       O1        Ca2             100.15(14)     -2_665  .      5_555  N
  Ca1       O1        P1              130.84(13)     -2_665  .      1_555  N
  Ca2       O1        P1               98.32(26)      5_555  .      1_555  N
  Ca1       O2        Ca1              89.85(22)      2_555  .     -1_665  N
  Ca1       O2        Ca2             113.76(16)      2_555  .      3_665  N
  Ca1       O2        P1              105.01(21)      2_555  .      1_555  N
  Ca1       O2        Ca2             113.77(16)     -1_665  .      3_665  N
  Ca1       O2        P1              105.01(21)     -1_665  .      1_555  N
  Ca2       O2        P1              123.85(33)      3_665  .      1_555  N
  Ca1       O3        Ca2              98.04(11)     -1_665  .      1_555  N
  Ca1       O3        Ca2             100.50(14)     -1_665  .      6_554  N
  Ca1       O3        P1               90.13(18)     -1_665  .      1_555  N
  Ca2       O3        Ca2             119.03(18)      1_555  .      6_554  N
  Ca2       O3        P1               95.90(19)      1_555  .      1_555  N
  Ca2       O3        P1              141.11(25)      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                 0.0198      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                  180.0     -1_556  .     -2_556  N
  Ca2       Cl1       Ca2              87.18(13)      1_555  .      2_555  N
  Ca2       Cl1       Ca2             106.13(31)      1_555  .      3_555  N
  Ca2       Cl1       Ca2               157.2(4)      1_555  .      4_555  N
  Ca2       Cl1       Ca2             106.13(31)      1_555  .      5_555  N
  Ca2       Cl1       Ca2              87.18(13)      1_555  .      6_555  N
  Ca2       Cl1       F1               67.36(28)      1_555  .      1_555  N
  Ca2       Cl1       F1              112.64(28)      1_555  .      2_555  N
  Ca2       Cl1       Cl1             112.64(28)      1_555  .     -1_556  N
  Ca2       Cl1       Cl1              67.36(28)      1_555  .     -2_556  N
  Ca2       Cl1       Ca2              87.18(13)      2_555  .      3_555  N
  Ca2       Cl1       Ca2              74.78(25)      2_555  .      4_555  N
  Ca2       Cl1       Ca2               157.2(4)      2_555  .      5_555  N
  Ca2       Cl1       Ca2              74.78(25)      2_555  .      6_555  N
  Ca2       Cl1       F1              135.48(16)      2_555  .      1_555  N
  Ca2       Cl1       F1               44.52(16)      2_555  .      2_555  N
  Ca2       Cl1       Cl1              44.52(16)      2_555  .     -1_556  N
  Ca2       Cl1       Cl1             135.48(16)      2_555  .     -2_556  N
  Ca2       Cl1       Ca2              87.18(13)      3_555  .      4_555  N
  Ca2       Cl1       Ca2             106.13(31)      3_555  .      5_555  N
  Ca2       Cl1       Ca2               157.2(4)      3_555  .      6_555  N
  Ca2       Cl1       F1               67.36(28)      3_555  .      1_555  N
  Ca2       Cl1       F1              112.64(28)      3_555  .      2_555  N
  Ca2       Cl1       Cl1             112.64(28)      3_555  .     -1_556  N
  Ca2       Cl1       Cl1              67.36(28)      3_555  .     -2_556  N
  Ca2       Cl1       Ca2              87.18(13)      4_555  .      5_555  N
  Ca2       Cl1       Ca2              74.78(25)      4_555  .      6_555  N
  Ca2       Cl1       F1              135.48(16)      4_555  .      1_555  N
  Ca2       Cl1       F1               44.52(16)      4_555  .      2_555  N
  Ca2       Cl1       Cl1              44.52(16)      4_555  .     -1_556  N
  Ca2       Cl1       Cl1             135.48(16)      4_555  .     -2_556  N
  Ca2       Cl1       Ca2              87.18(13)      5_555  .      6_555  N
  Ca2       Cl1       F1               67.36(28)      5_555  .      1_555  N
  Ca2       Cl1       F1              112.64(28)      5_555  .      2_555  N
  Ca2       Cl1       Cl1             112.64(28)      5_555  .     -1_556  N
  Ca2       Cl1       Cl1              67.36(28)      5_555  .     -2_556  N
  Ca2       Cl1       F1              135.48(16)      6_555  .      1_555  N
  Ca2       Cl1       F1               44.52(16)      6_555  .      2_555  N
  Ca2       Cl1       Cl1              44.52(16)      6_555  .     -1_556  N
  Ca2       Cl1       Cl1             135.48(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                  180.0      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          1.179    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         0.821    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              0.0608
_pd_proc_ls_prof_wR_factor             0.0836
_pd_proc_ls_prof_wR_expected           0.0810
_refine_ls_R_Fsqd_factor               0.17657

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  4 terms.
 Shifted Chebyshev function of 1st kind
      1:    121.875     2:   -123.804     3:    63.4297     4:   -19.6417    
;

_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)   =   48.327 #2(GV)   =  -43.048 #3(GW)   =   25.662
 #4(LX)   =    1.784 #5(LY)   =    4.236 #6(trns) =    0.000
 #7(asym) =   0.0000 #8(shft) =   0.0000 #9(GP)   =    0.000
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff 0.00100
_pd_proc_info_datetime                 2010-01-22T09:45:46
_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              4.97011
_pd_proc_2theta_range_max              124.96011
_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
  1268.0    0.0         368.84326   .
  1224.0    0.0         368.73883   .
  1266.0    0.0         368.63446   .
  1186.0    0.0         368.53006   .
  1236.0    0.0         368.42572   .
  1229.0    0.0         368.32141   .
  1258.0    0.0         368.21707   .
  1229.0    0.0         368.11276   .
  1233.0    0.0         368.00854   .
  1226.0    0.0         367.90427   .
  1323.0    0.0         367.80002   .
  1202.0    0.0         367.69583   .
  1223.0    0.0         367.59167   .
  1283.0    0.0         367.48749   .
  1219.0    0.0         367.38336   .
  1241.0    0.0         367.27927   .
  1217.0    0.0         367.17517   .
  1258.0    0.0         367.07108   .
  1222.0    0.0         366.96710   .
  1204.0    0.0         366.86307   .
  1196.0    0.0         366.75903   .
  1275.0    0.0         366.65512   .
  1268.0    0.0         366.55115   .
  1201.0    0.0         366.44720   .
  1206.0    0.0         366.34332   .
  1185.0    0.0         366.23941   .
  1245.0    0.0         366.13553   .
  1208.0    0.0         366.03174   .
  1196.0    0.0         365.92792   .
  1274.0    0.0         365.82410   .
  1197.0    0.0         365.72034   .
  1185.0    0.0         365.61658   .
  1166.0    0.0         365.51285   .
  1188.0    0.0         365.40912   .
  1221.0    0.0         365.30545   .
  1203.0    0.0         365.20178   .
  1227.0    0.0         365.09814   .
  1281.0    0.0         364.99457   .
  1198.0    0.0         364.89096   .
  1254.0    0.0         364.78738   .
  1124.0    0.0         364.68387   .
  1179.0    0.0         364.58032   .
  1212.0    0.0         364.47681   .
  1186.0    0.0         364.37335   .
  1151.0    0.0         364.26987   .
  1203.0    0.0         364.16644   .
  1205.0    0.0         364.06299   .
  1231.0    0.0         363.95966   .
  1149.0    0.0         363.85626   .
  1156.0    0.0         363.75290   .
  1168.0    0.0         363.64960   .
  1133.0    0.0         363.54630   .
  1104.0    0.0         363.44302   .
  1092.0    0.0         363.33978   .
  1135.0    0.0         363.23651   .
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  45.0      0.02222     44.35578    45.04728
  46.0      0.02174     44.34986    45.06673
  52.0      0.01923     44.34393    45.08636
  48.0      0.02083     44.33800    45.10583
  49.0      0.02041     44.33206    45.12484
  50.0      0.02000     44.32611    45.14306
  63.0      0.01587     44.32016    45.16017
  51.0      0.01961     44.31421    45.17588
  42.0      0.02381     44.30825    45.18995
  35.0      0.02857     44.30228    45.20223
  45.0      0.02222     44.29631    45.21265
  37.0      0.02703     44.29033    45.22129
  49.0      0.02041     44.28435    45.22837
  55.0      0.01818     44.27836    45.23422
  55.0      0.01818     44.27237    45.23932
  49.0      0.02041     44.26637    45.24430
  55.0      0.01818     44.26036    45.24988
  53.0      0.01887     44.25435    45.25684
  54.0      0.01852     44.24833    45.26604
  43.0      0.02326     44.24231    45.27840
  42.0      0.02381     44.23628    45.29481
  38.0      0.02632     44.23024    45.31625
  57.0      0.01754     44.22421    45.34371
  54.0      0.01852     44.21816    45.37157
  33.0      0.03030     44.21211    45.41394
  54.0      0.01852     44.20605    45.46516
  55.0      0.01818     44.19999    45.52616
  55.0      0.01818     44.19392    45.59779
  48.0      0.02083     44.18785    45.68084
  44.0      0.02273     44.18177    45.77607
  58.0      0.01724     44.17569    45.88406
  55.0      0.01818     44.16959    46.00381
  51.0      0.01961     44.16349    46.14605
  50.0      0.02000     44.15739    46.29043
  43.0      0.02326     44.15129    46.45311
  39.0      0.02564     44.14517    46.62944
  57.0      0.01754     44.13905    46.81899
  47.0      0.02128     44.13293    47.02120
  58.0      0.01724     44.12680    47.23510
  42.0      0.02381     44.12066    47.45957
  42.0      0.02381     44.11452    47.69318
  40.0      0.02500     44.10837    47.93426
  50.0      0.02000     44.10222    48.18081
  50.0      0.02000     44.09606    48.43052
  46.0      0.02174     44.08990    48.68084
  62.0      0.01613     44.08372    48.92889
  53.0      0.01887     44.07755    49.17153
  58.0      0.01724     44.07137    49.40545
  47.0      0.02128     44.06518    49.62721
  47.0      0.02128     44.05898    49.83339
  65.0      0.01538     44.05278    50.02077
  60.0      0.01667     44.04658    50.18660
  42.0      0.02381     44.04037    50.32880
  56.0      0.01786     44.03415    50.44617
  51.0      0.01961     44.02793    50.53860
  44.0      0.02273     44.02170    50.60712
  49.0      0.02041     44.01547    50.65383
  61.0      0.01639     44.00923    50.68178
  65.0      0.01538     44.00298    50.69483
  50.0      0.02000     43.99674    50.69716
  48.0      0.02083     43.99048    50.69320
  51.0      0.01961     43.98421    50.68723
  64.0      0.01562     43.97795    50.68330
  58.0      0.01724     43.97167    50.68491
  46.0      0.02174     43.96539    50.69508
  60.0      0.01667     43.95911    50.71610
  46.0      0.02174     43.95282    50.74963
  57.0      0.01754     43.94652    50.79655
  70.0      0.01429     43.94021    50.85708
  57.0      0.01754     43.93391    50.93067
  47.0      0.02128     43.92759    51.01600
  66.0      0.01515     43.92127    51.11105
  52.0      0.01923     43.91494    51.21302
  58.0      0.01724     43.90862    51.31847
  63.0      0.01587     43.90228    51.42324
  52.0      0.01923     43.89594    51.52257
  59.0      0.01695     43.88958    51.61133
  48.0      0.02083     43.88323    51.69643
  46.0      0.02174     43.87687    51.74777
  54.0      0.01852     43.87050    51.77254
  48.0      0.02083     43.86413    51.76620
  57.0      0.01754     43.85775    51.72524
  48.0      0.02083     43.85137    51.64738
  64.0      0.01562     43.84498    51.53178
  43.0      0.02326     43.83858    51.37898
  48.0      0.02083     43.83218    51.19094
  62.0      0.01613     43.82578    50.97070
  52.0      0.01923     43.81937    50.72218
  48.0      0.02083     43.81295    50.44980
  54.0      0.01852     43.80652    50.15824
  62.0      0.01613     43.80009    49.85216
  51.0      0.01961     43.79366    49.53614
  49.0      0.02041     43.78721    49.21434
  47.0      0.02128     43.78077    48.89067
  44.0      0.02273     43.77431    48.56859
  47.0      0.02128     43.76785    48.25117
  59.0      0.01695     43.76139    47.94109
  44.0      0.02273     43.75492    47.64062
  38.0      0.02632     43.74844    47.35167
  52.0      0.01923     43.74195    47.07578
  47.0      0.02128     43.73547    46.81417
  46.0      0.02174     43.72897    46.56771
  37.0      0.02703     43.72247    46.33698
  39.0      0.02564     43.71597    46.12229
  50.0      0.02000     43.70946    45.92369
  48.0      0.02083     43.70294    45.74105
  45.0      0.02222     43.69641    45.58065
  50.0      0.02000     43.68988    45.42868
  46.0      0.02174     43.68335    45.29111
  51.0      0.01961     43.67681    45.16721
  45.0      0.02222     43.67026    45.05611
  44.0      0.02273     43.66370    44.95699
  55.0      0.01818     43.65715    44.86892
  59.0      0.01695     43.65058    44.79100
  56.0      0.01786     43.64401    44.72235
  46.0      0.02174     43.63743    44.66213
  50.0      0.02000     43.63085    44.60953
  43.0      0.02326     43.62426    44.56382
  54.0      0.01852     43.61767    44.52433
  48.0      0.02083     43.61107    44.48983
  58.0      0.01724     43.60447    44.46101
  65.0      0.01538     43.59785    44.43676
  47.0      0.02128     43.59123    44.41679
  46.0      0.02174     43.58461    44.40076
  46.0      0.02174     43.57798    44.38845
  60.0      0.01667     43.57134    44.37972
  47.0      0.02128     43.56470    44.37455
  44.0      0.02273     43.55806    44.37291
  44.0      0.02273     43.55140    44.37494
  40.0      0.02500     43.54474    44.38078
  54.0      0.01852     43.53808    44.39070
  40.0      0.02500     43.53141    44.40501
  57.0      0.01754     43.52473    44.42411
  53.0      0.01887     43.51804    44.44845
  59.0      0.01695     43.51136    44.47860
  59.0      0.01695     43.50467    44.51516
  51.0      0.01961     43.49796    44.55874
  54.0      0.01852     43.49126    44.61010
  65.0      0.01538     43.48454    44.66938
  41.0      0.02439     43.47782    44.73855
  51.0      0.01961     43.47110    44.81783
  39.0      0.02564     43.46437    44.90803
  49.0      0.02041     43.45763    45.00991
  43.0      0.02326     43.45089    45.12426
  46.0      0.02174     43.44415    45.25173
  45.0      0.02222     43.43739    45.39294
  52.0      0.01923     43.43063    45.54840
  45.0      0.02222     43.42386    45.71847
  45.0      0.02222     43.41709    45.90334
  59.0      0.01695     43.41031    46.10305
  46.0      0.02174     43.40353    46.31743
  67.0      0.01493     43.39673    46.54604
  48.0      0.02083     43.38994    46.78825
  52.0      0.01923     43.38313    47.04315
  51.0      0.01961     43.37632    47.30951
  56.0      0.01786     43.36951    47.58583
  53.0      0.01887     43.36269    47.87028
  65.0      0.01538     43.35587    48.16069
  62.0      0.01613     43.34903    48.45461
  54.0      0.01852     43.34220    48.74918
  57.0      0.01754     43.33535    49.04118
  50.0      0.02000     43.32850    49.32711
  62.0      0.01613     43.32165    49.60316
  47.0      0.02128     43.31479    49.86529
  44.0      0.02273     43.30792    50.10941
  65.0      0.01538     43.30104    50.33151
  60.0      0.01667     43.29416    50.52788
  54.0      0.01852     43.28728    50.69535
  63.0      0.01587     43.28038    50.83159
  49.0      0.02041     43.27349    50.93532
  54.0      0.01852     43.26658    51.00638
  50.0      0.02000     43.25967    51.04587
  49.0      0.02041     43.25275    51.05589
  43.0      0.02326     43.24584    51.03965
  49.0      0.02041     43.23891    51.00090
  53.0      0.01887     43.23198    50.94383
  57.0      0.01754     43.22503    50.87275
  57.0      0.01754     43.21809    50.79183
  53.0      0.01887     43.21114    50.70493
  45.0      0.02222     43.20417    50.61542
  62.0      0.01613     43.19721    50.52615
  63.0      0.01587     43.19024    50.43929
  49.0      0.02041     43.18327    50.35645
  58.0      0.01724     43.17628    50.27853
  47.0      0.02128     43.16929    50.20579
  70.0      0.01429     43.16230    50.13786
  49.0      0.02041     43.15530    50.07377
  57.0      0.01754     43.14829    50.01193
  49.0      0.02041     43.14128    49.95026
  53.0      0.01887     43.13426    49.88626
  49.0      0.02041     43.12724    49.81715
  49.0      0.02041     43.12020    49.74001
  53.0      0.01887     43.11317    49.65201
  49.0      0.02041     43.10612    49.55054
  48.0      0.02083     43.09908    49.43357
  49.0      0.02041     43.09202    49.29960
  47.0      0.02128     43.08496    49.14794
  37.0      0.02703     43.07789    48.97872
  54.0      0.01852     43.07082    48.79614
  42.0      0.02381     43.06374    48.59502
  45.0      0.02222     43.05665    48.37720
  49.0      0.02041     43.04956    48.15204
  54.0      0.01852     43.04246    47.91853
  43.0      0.02326     43.03536    47.67922
  49.0      0.02041     43.02824    47.43661
  54.0      0.01852     43.02113    47.19305
  54.0      0.01852     43.01401    46.95067
  46.0      0.02174     43.00688    46.71143
  52.0      0.01923     42.99975    46.47702
  39.0      0.02564     42.99261    46.24895
  38.0      0.02632     42.98546    46.02848
  49.0      0.02041     42.97831    45.81669
  45.0      0.02222     42.97115    45.61445
  52.0      0.01923     42.96399    45.42239
  42.0      0.02381     42.95681    45.24107
  55.0      0.01818     42.94963    45.07074
  48.0      0.02083     42.94245    44.91160
  49.0      0.02041     42.93526    44.76369
  47.0      0.02128     42.92806    44.62685
  39.0      0.02564     42.92087    44.50085
  47.0      0.02128     42.91366    44.38540
  50.0      0.02000     42.90644    44.28004
  46.0      0.02174     42.89922    44.18431
  55.0      0.01818     42.89199    44.09768
  40.0      0.02500     42.88476    44.01955
  42.0      0.02381     42.87752    43.94934
  44.0      0.02273     42.87028    43.88649
  55.0      0.01818     42.86303    43.83035
  58.0      0.01724     42.85577    43.78036
  44.0      0.02273     42.84851    43.73597
  51.0      0.01961     42.84124    43.69666
  41.0      0.02439     42.83396    43.66192
  45.0      0.02222     42.82668    43.63129
  54.0      0.01852     42.81939    43.60438
  47.0      0.02128     42.81210    43.58768
  43.0      0.02326     42.80480    43.56719
  42.0      0.02381     42.79749    43.54947
  57.0      0.01754     42.79018    43.53427
  48.0      0.02083     42.78286    43.52142
  47.0      0.02128     42.77554    43.51076
  61.0      0.01639     42.76820    43.50223
  54.0      0.01852     42.76087    43.49575
  46.0      0.02174     42.75352    43.49131
  50.0      0.02000     42.74617    43.48897
  47.0      0.02128     42.73882    43.48881
  50.0      0.02000     42.73145    43.49096
  48.0      0.02083     42.72408    43.49557
  46.0      0.02174     42.71671    43.50291
  53.0      0.01887     42.70933    43.51328
  54.0      0.01852     42.70195    43.52697
  64.0      0.01562     42.69455    43.54443
  51.0      0.01961     42.68715    43.56609
  51.0      0.01961     42.67975    43.59249
  47.0      0.02128     42.67234    43.62421
  43.0      0.02326     42.66491    43.66190
  48.0      0.02083     42.65749    43.70629
  49.0      0.02041     42.65006    43.75811
  55.0      0.01818     42.64262    43.81734
  38.0      0.02632     42.63518    43.88655
  52.0      0.01923     42.62773    43.96574
  51.0      0.01961     42.62027    44.05585
  39.0      0.02564     42.61281    44.15777
  46.0      0.02174     42.60535    44.27240
  38.0      0.02632     42.59787    44.40059
  50.0      0.02000     42.59039    44.54301
  53.0      0.01887     42.58290    44.70060
  60.0      0.01667     42.57542    44.87386
  62.0      0.01613     42.56791    45.06321
  47.0      0.02128     42.56041    45.26894
  44.0      0.02273     42.55290    45.49114
  57.0      0.01754     42.54538    45.72963
  48.0      0.02083     42.53785    45.98405
  42.0      0.02381     42.53032    46.25369
  59.0      0.01695     42.52279    46.53757
  52.0      0.01923     42.51524    46.83439
  49.0      0.02041     42.50769    47.14248
  51.0      0.01961     42.50013    47.45982
  40.0      0.02500     42.49258    47.78403
  43.0      0.02326     42.48501    48.11229
  54.0      0.01852     42.47743    48.44137
  57.0      0.01754     42.46986    48.76764
  57.0      0.01754     42.46227    49.08706
  53.0      0.01887     42.45467    49.39515
  48.0      0.02083     42.44707    49.68785
  49.0      0.02041     42.43947    49.95866
  53.0      0.01887     42.43185    50.20308
  64.0      0.01562     42.42423    50.41600
  61.0      0.01639     42.41661    50.59256
  60.0      0.01667     42.40898    50.72852
  65.0      0.01538     42.40134    50.82045
  60.0      0.01667     42.39369    50.86610
  43.0      0.02326     42.38605    50.86444
  65.0      0.01538     42.37840    50.81594
  54.0      0.01852     42.37073    50.72232
  57.0      0.01754     42.36306    50.58661
  56.0      0.01786     42.35539    50.41272
  45.0      0.02222     42.34771    50.20538
  53.0      0.01887     42.34002    49.96965
  50.0      0.02000     42.33232    49.71075
  54.0      0.01852     42.32462    49.43386
  45.0      0.02222     42.31691    49.14386
  46.0      0.02174     42.30920    48.84536
  48.0      0.02083     42.30148    48.54251
  53.0      0.01887     42.29375    48.23903
  62.0      0.01613     42.28602    47.93814
  51.0      0.01961     42.27829    47.64264
  36.0      0.02778     42.27054    47.35488
  42.0      0.02381     42.26279    47.07673
  43.0      0.02326     42.25503    46.80969
  47.0      0.02128     42.24727    46.55487
  45.0      0.02222     42.23950    46.31297
  40.0      0.02500     42.23172    46.08394
  43.0      0.02326     42.22394    45.86877
  55.0      0.01818     42.21615    45.66681
  47.0      0.02128     42.20835    45.47776
  44.0      0.02273     42.20055    45.30110
  47.0      0.02128     42.19275    45.13624
  36.0      0.02778     42.18493    44.98255
  49.0      0.02041     42.17710    44.83944
  52.0      0.01923     42.16928    44.70630
  44.0      0.02273     42.16145    44.58260
  40.0      0.02500     42.15361    44.46790
  49.0      0.02041     42.14576    44.36181
  50.0      0.02000     42.13791    44.26402
  52.0      0.01923     42.13004    44.17424
  54.0      0.01852     42.12218    44.09228
  51.0      0.01961     42.11430    44.01799
  48.0      0.02083     42.10643    43.95129
  58.0      0.01724     42.09854    43.89209
  54.0      0.01852     42.09065    43.84044
  59.0      0.01695     42.08275    43.79642
  55.0      0.01818     42.07485    43.76020
  51.0      0.01961     42.06693    43.73198
  51.0      0.01961     42.05901    43.71209
  50.0      0.02000     42.05110    43.70093
  46.0      0.02174     42.04317    43.69890
  47.0      0.02128     42.03523    43.70658
  63.0      0.01587     42.02729    43.72461
  46.0      0.02174     42.01934    43.75359
  48.0      0.02083     42.01138    43.79428
  54.0      0.01852     42.00342    43.84748
  50.0      0.02000     41.99545    43.91401
  55.0      0.01818     41.98748    43.99467
  45.0      0.02222     41.97950    44.09035
  49.0      0.02041     41.97151    44.20185
  59.0      0.01695     41.96351    44.32999
  51.0      0.01961     41.95551    44.47551
  56.0      0.01786     41.94750    44.63904
  56.0      0.01786     41.93949    44.82117
  59.0      0.01695     41.93147    45.02227
  56.0      0.01786     41.92345    45.24260
  52.0      0.01923     41.91541    45.48219
  58.0      0.01724     41.90738    45.74085
  54.0      0.01852     41.89933    46.03302
  51.0      0.01961     41.89127    46.32349
  50.0      0.02000     41.88322    46.63572
  60.0      0.01667     41.87515    46.96349
  60.0      0.01667     41.86708    47.30511
  61.0      0.01639     41.85900    47.65852
  66.0     .            .           .
_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  268.514    248.612    180.00   8.20647  13.05 
   0   1   1 o  168.626    159.605     0.00    5.25750   7.15 
   1   1   0 o  168.091    64.965     180.00   4.73801   2.66 
   0   2   0 o  660.225    405.553    180.00   4.10323   8.01 
   1   1   1 o  464.776    332.463     0.00    3.89618  10.27 
   0   2   1 o  203.882    237.794     0.00    3.51965   3.64 
   0   0   2 o  15144.911  16488.174  180.00   3.42361  46.20 
   0   1   2 o  495.784    563.622    180.00   3.15967   8.07 
   1   2   0 o  2525.706   2511.221   180.00   3.10175  17.34 
   2   1   0 o  37.785     37.495     180.00   3.10175   0.35 
   1   2   1 o  8852.266   9068.011   180.00   2.82538  100.00
   2   1   1 o  3855.896   3950.319   180.00   2.82538  43.77 
   1   1   2 o  6635.750   6622.247    0.00    2.77497  76.92 
   0   3   0 o  18551.361  18661.250   0.00    2.73549  96.08 
   0   2   2 o  3342.083   3211.687   180.00   2.62875  32.82 
   0   3   1 o  997.122    689.771     0.00    2.54027   8.55 
   2   2   0 o  424.364    204.707     0.00    2.36900   1.58 
   2   1   2 o  471.421    436.865     0.00    2.29866   3.26 
   1   2   2 o  822.652    762.042    180.00   2.29866   5.71 
   1   3   0 o  1395.152   1320.434   180.00   2.27606   4.69 
   3   1   0 o  8539.770   8089.406    0.00    2.27606  28.29 
   2   2   1 o  247.421    197.568    180.00   2.23880   1.68 
   0   1   3 o  57.489     44.434      0.00    2.19894   0.37 
   3   1   1 o  1259.103   1088.679    0.00    2.15986   7.80 
   1   3   1 o  345.616    302.239    180.00   2.15986   1.98 
   0   3   2 o  539.391    428.787     0.00    2.13709   3.17 
   1   1   3 o  1701.771   1281.750    0.00    2.05626   9.75 
   0   4   0 o  775.740    590.747     0.00    2.05162   2.15 
   0   2   3 o  1259.460   1043.108    0.00    1.99460   6.66 
   0   4   1 o  84.728     53.600      0.00    1.96529   0.44 
   2   2   2 o  9575.165   8917.433    0.00    1.94809  47.74 
   3   1   2 o  2079.584   1876.005   180.00   1.89542   9.64 
   1   3   2 o  1974.382   1782.380   180.00   1.89542   9.10 
   3   2   0 o  2603.343   2579.866   180.00   1.88269   5.77 
   2   3   0 o   2.283      2.214      0.00    1.88269   0.02 
   2   1   3 o  3385.857   3197.549    0.00    1.83834  15.33 
   1   2   3 o  7076.909   6685.789    0.00    1.83834  31.83 
   2   3   1 o  2691.178   2682.169    0.00    1.81532  11.18 
   3   2   1 o  2822.982   2813.482    0.00    1.81532  11.79 
   1   4   0 o  5229.964   4694.690    0.00    1.79080  10.35 
   4   1   0 o  4815.364   4313.858    0.00    1.79080   9.69 
   0   4   2 o  3686.783   3773.798   180.00   1.75982  14.73 
   0   3   3 o  512.432    502.318    180.00   1.75250   1.99 
   1   4   1 o  58.228     91.554      0.00    1.73252   0.22 
   4   1   1 o  21.511     35.060      0.00    1.73252   0.09 
   0   0   4 o  27364.482  31655.352   0.00    1.71180  18.17 
   0   1   4 o  391.088    530.260    180.00   1.67574   1.48 
   2   3   2 o  2273.816   2618.840   180.00   1.64970   7.70 
   3   2   2 o  13.455     15.496     180.00   1.64970   0.05 
   2   2   3 o  23.992     31.017     180.00   1.64367   0.07 
   0   5   0 o  60.979     52.003      0.00    1.64129   0.12 
   3   1   3 o  678.547    817.550    180.00   1.61166   2.29 
   1   3   3 o  840.255    1006.155   180.00   1.61166   2.73 
   1   1   4 o  25.563     30.091      0.00    1.60995   0.08 
   0   5   1 o  771.345    872.854     0.00    1.59608   2.29 
   1   4   2 o  393.682    335.706     0.00    1.58683   1.28 
   4   1   2 o  14.474     11.788      0.00    1.58683   0.06 
   0   2   4 o  81.187     96.150     180.00   1.57984   0.32 
   3   3   0 o  690.410    861.794     0.00    1.57934   1.06 
   4   2   0 o  2987.876   3788.428   180.00   1.55088   4.34 
   2   4   0 o  23.233     34.738     180.00   1.55088   0.06 
   3   3   1 o  1402.490   1406.834    0.00    1.53893   4.00 
   0   4   3 o  -0.897     11.792     180.00   1.52580   0.01 
   2   4   1 o  342.773    368.671    180.00   1.51256   0.91 
   4   2   1 o  913.279    985.425    180.00   1.51256   2.55 
   2   1   4 o  1320.569   1433.857   180.00   1.49872   3.78 
   1   2   4 o  681.874    744.492    180.00   1.49872   2.09 
   0   5   2 o  3834.761   3755.885   180.00   1.48001  10.11 
   5   1   0 o   0.807      0.000     180.00   1.47393   0.01 
   1   5   0 o  1263.527   1121.871   180.00   1.47393   1.65 
   2   3   3 o  2780.958   2709.154   180.00   1.45235   7.10 
   3   2   3 o  155.480    150.771    180.00   1.45235   0.47 
   0   3   4 o  3620.784   3358.225    0.00    1.45110   9.72 
   1   5   1 o  3814.383   3609.533   180.00   1.44092   9.34 
   5   1   1 o  463.369    437.739    180.00   1.44092   1.17 
   3   3   2 o  657.876    797.038     0.00    1.43410   1.74 
   4   2   2 o  228.640    288.871     0.00    1.41269   0.56 
   2   4   2 o  462.721    579.053     0.00    1.41269   1.07 
   4   1   3 o  217.983    403.116    180.00   1.40889   0.53 
   1   4   3 o  120.821    222.033    180.00   1.40889   0.29 
   2   2   4 o  -1.536     17.642     180.00   1.38749   0.00 
   1   3   4 o  42.636     186.931    180.00   1.36807   0.13 
   3   1   4 o  28.358     87.307      0.00    1.36807   0.05 
   0   6   0 o  114.623    438.681     0.00    1.36774   0.15 
   5   1   2 o  403.392    464.765    180.00   1.35380   0.87 
   1   5   2 o  780.478    898.714     0.00    1.35380   1.67 
   0   1   5 o  35.743     31.263      0.00    1.35077   0.08 
   3   4   0 o  276.873    309.737    180.00   1.34913   0.29 
   4   3   0 o  201.054    225.004     0.00    1.34913   0.21 
   0   6   1 o   0.823      4.178     180.00   1.34125   0.00 
   0   5   3 o  205.829    141.114     0.00    1.33253   0.42 
   4   3   1 o  147.618    126.483    180.00   1.32369   0.29 
   3   4   1 o  2472.584   2115.055    0.00    1.32369   4.91 
   1   1   5 o  248.198    243.649     0.00    1.31559   0.53 
   0   4   4 o  88.583     93.981      0.00    1.31438   0.20 
   2   5   0 o  3598.435   3828.790    0.00    1.31409   3.55 
   5   2   0 o  1293.139   1374.856    0.00    1.31409   1.26 
   0   2   5 o  332.531    238.447     0.00    1.29901   0.68 
   3   3   3 o  70.751     41.278     180.00   1.29873   0.17 
   5   2   1 o  253.063    257.376    180.00   1.29054   0.51 
   2   5   1 o  831.983    845.604    180.00   1.29054   1.62 
   4   2   3 o  2267.182   2014.204    0.00    1.28276   4.36 
   2   4   3 o  354.950    315.769     0.00    1.28276   0.68 
   0   6   2 o  729.708    661.869     0.00    1.27014   1.46 
   2   3   4 o  20.954     16.098      0.00    1.26654   0.05 
   3   2   4 o  1179.440   950.474    180.00   1.26654   2.29 
   4   3   2 o  2319.376   2105.524   180.00   1.25519   4.20 
   3   4   2 o  43.320     38.310     180.00   1.25519   0.10 
   2   1   5 o  976.027    800.718    180.00   1.25278   1.92 
   1   2   5 o  2470.163   2028.233   180.00   1.25278   4.84 
   1   6   0 o  1394.976   1208.259   180.00   1.25147   1.25 
   6   1   0 o  791.770    683.168    180.00   1.25147   0.72 
   1   5   3 o  2655.090   2402.435    0.00    1.23819   4.84 
   5   1   3 o  39.373     34.263      0.00    1.23819   0.10 
   1   4   4 o  1452.171   1287.543    0.00    1.23741   2.68 
   4   1   4 o  2194.103   1942.905    0.00    1.23741   4.08 
   1   6   1 o  151.475    154.866    180.00   1.23108   0.28 
   6   1   1 o  358.796    366.359    180.00   1.23108   0.62 
   2   5   2 o  637.367    572.115     0.00    1.22682   1.15 
   5   2   2 o  4369.028   3934.443    0.00    1.22682   7.64 
   0   3   5 o  148.030    103.183     0.00    1.22456   0.26 
   2   2   5 o  347.480    131.486    180.00   1.18560   0.59 
   0   5   4 o  363.139    159.859     0.00    1.18471   0.60 
   4   4   0 o  5989.571   2721.502    0.00    1.18450   4.80 
   6   1   2 o  723.307    450.147     0.00    1.17541   1.14 
   1   6   2 o   0.219      0.108      0.00    1.17541   0.00 
   1   3   5 o  244.101    168.786    180.00   1.17342   0.39 
   3   1   5 o  431.491    290.171     0.00    1.17342   0.73 
   0   6   3 o  101.647    68.156     180.00   1.17322   0.17 
   5   3   0 o  1099.781   736.417     0.00    1.17235   0.87 
   3   5   0 o  113.691    75.908      0.00    1.17235   0.09 
   0   7   0 o   7.293      5.017     180.00   1.17235   0.01 
   4   4   1 o  1100.349   807.552    180.00   1.16717   1.69 
   3   4   3 o  3275.286   2688.625   180.00   1.16141   5.19 
   4   3   3 o   7.658      6.161      0.00    1.16141   0.01 
   3   3   4 o  525.907    444.462     0.00    1.16077   0.86 
   3   5   1 o  127.797    73.643     180.00   1.15554   0.20 
   0   7   1 o   2.056      1.380     180.00   1.15554   0.00 
   5   3   1 o  22.676     13.253      0.00    1.15554   0.03 
   4   2   4 o  2230.886   1760.323   180.00   1.14933   3.62 
   2   4   4 o  1398.510   1103.237   180.00   1.14933   2.27 
   0   0   6 o  8706.061   7227.262   180.00   1.14120   2.40 
   0   4   5 o  48.983     34.134      0.00    1.13901   0.08 
   2   5   3 o  1119.665   780.663     0.00    1.13882   1.74 
   5   2   3 o  263.847    181.055     0.00    1.13882   0.42 
   2   6   0 o  81.159     51.241     180.00   1.13803   0.06 
   6   2   0 o  305.976    187.123    180.00   1.13803   0.24 
   0   1   6 o  740.268    264.694    180.00   1.13033   1.20 
   6   2   1 o  46.159     17.890     180.00   1.12263   0.07 
   2   6   1 o  129.985    49.996      0.00    1.12263   0.19 
   4   4   2 o  371.238    217.368    180.00   1.11940   0.55 
   1   5   4 o  2113.892   1749.373   180.00   1.11694   3.30 
   5   1   4 o  78.295     63.294     180.00   1.11694   0.14 
   1   1   6 o  2625.020   2183.865    0.00    1.10947   4.28 
   0   7   2 o  1182.958   1042.485   180.00   1.10913   1.76 
   3   5   2 o  1718.225   1514.024   180.00   1.10913   2.56 
   5   3   2 o  2224.411   1957.575   180.00   1.10913   3.35 
   3   2   5 o  1541.267   1240.779    0.00    1.10746   2.42 
   2   3   5 o  673.381    540.974     0.00    1.10746   1.07 
   0   2   6 o  412.868    219.180    180.00   1.09947   0.65 
   1   6   3 o  11.718      7.067     180.00   1.09734   0.02 
   6   1   3 o  457.311    323.637     0.00    1.09734   0.66 
   4   1   5 o   4.148      1.777      0.00    1.08783   0.01 
   1   4   5 o  28.808     13.717      0.00    1.08783   0.04 
   7   1   0 o  4236.945   2589.193    0.00    1.08697   3.06 
   1   7   0 o  678.571    412.094     0.00    1.08697   0.49 
   2   6   2 o  1102.656   722.218    180.00   1.07993   1.57 
   6   2   2 o  89.779     58.533      0.00    1.07993   0.13 
   1   7   1 o  63.266     21.108     180.00   1.07353   0.09 
   7   1   1 o  71.594     26.230      0.00    1.07353   0.10 
   1   2   6 o   5.064      2.804     180.00   1.07101   0.01 
   2   1   6 o  389.577    203.307    180.00   1.07101   0.59 
   0   6   4 o  717.784    295.070     0.00    1.06855   1.02 
   4   3   4 o  175.161    92.345      0.00    1.05960   0.24 
   3   4   4 o  646.339    334.379    180.00   1.05960   0.92 
   0   3   6 o  74.198     51.779     180.00   1.05322   0.11 
   0   5   5 o  808.160    539.235     0.00    1.05150   1.16 
   4   4   3 o   4.763      3.013      0.00    1.05135   0.01 
   5   4   0 o  115.349    73.832     180.00   1.05073   0.08 
   4   5   0 o  60.699     39.956      0.00    1.05073   0.04 
   0   7   3 o  366.040    355.420    180.00   1.04283   0.52 
   3   5   3 o  160.038    155.388     0.00    1.04283   0.23 
   5   3   3 o  37.601     36.524     180.00   1.04283   0.05 
   2   5   4 o  710.378    687.659     0.00    1.04237   1.04 
   5   2   4 o   0.341      0.304      0.00    1.04237   0.00 
   4   5   1 o  431.559    329.195    180.00   1.03857   0.61 
   5   4   1 o  654.184    501.946     0.00    1.03857   0.90 
   1   7   2 o  1032.872   823.580     0.00    1.03601   1.46 
   7   1   2 o  221.255    176.864    180.00   1.03601   0.31 
   3   3   5 o  669.188    655.848     0.00    1.03465   1.00 
   6   3   0 o  85.092     78.569     180.00   1.03392   0.06 
   3   6   0 o   3.145      2.790     180.00   1.03392   0.00 
   2   2   6 o  1690.021   1312.807    0.00    1.02813   2.57 
   4   2   5 o  305.369    267.946    180.00   1.02652   0.47 
   2   4   5 o  90.487     79.995     180.00   1.02652   0.13 
   0   8   0 o  1546.480   1364.187    0.00    1.02581   1.09 
   6   3   1 o  334.931    386.310     0.00    1.02233   0.48 
   3   6   1 o  1199.634   1382.374    0.00    1.02233   1.72 
   1   3   6 o  22.245     31.351     180.00   1.02015   0.05 
   3   1   6 o  1398.895   1826.513   180.00   1.02015   2.13 
   6   2   3 o  18.013     24.332      0.00    1.01845   0.03 
   2   6   3 o  90.841     121.279     0.00    1.01845   0.12 
   0   8   1 o   5.637     11.862     180.00   1.01449   0.01 
   6   1   4 o  958.117    1090.238   180.00   1.01028   1.43 
   1   6   4 o  505.108    575.736    180.00   1.01028   0.76 
   5   4   2 o  122.762    138.938    180.00   1.00449   0.18 
   4   5   2 o  60.441     68.908     180.00   1.00449   0.09 
   1   5   5 o  1272.065   1337.273   180.00   1.00325   1.93 
   5   1   5 o  168.570    177.432    180.00   1.00325   0.26 
   7   2   0 o  272.417    340.312    180.00   1.00258   0.20 
   2   7   0 o  309.592    387.687    180.00   1.00258   0.23 
   0   4   6 o  917.845    714.959    180.00   0.99730   1.42 
   2   7   1 o  278.410    263.274     0.00    0.99200   0.41 
   7   2   1 o  17.163     16.137      0.00    0.99200   0.03 
   6   3   2 o  1136.217   1259.369    0.00    0.98977   1.68 
   3   6   2 o  1152.962   1277.058    0.00    0.98977   1.69 
   0   8   2 o  1517.624   1952.574   180.00   0.98265   2.28 
   7   1   3 o  231.167    298.434    180.00   0.98137   0.33 
   1   7   3 o   0.140      0.360      0.00    0.98137   0.00 
   2   3   6 o  350.802    429.941    180.00   0.97591   0.55 
   3   2   6 o   4.080      4.877      0.00    0.97591   0.01 
   4   4   4 o  1408.137   1759.494    0.00    0.97405   2.19 
   0   1   7 o   4.631      5.803     180.00   0.97130   0.01 
   0   6   5 o   1.054      4.566     180.00   0.96774   0.00 
   0   7   4 o   2.180      2.880      0.00    0.96726   0.00 
   3   5   4 o  46.481     63.564      0.00    0.96726   0.07 
   5   3   4 o  166.451    230.624     0.00    0.96726   0.25 
   1   4   6 o  119.931    88.212      0.00    0.96240   0.19 
   4   1   6 o  74.472     55.616      0.00    0.96240   0.11 
   7   2   2 o  61.701     52.130     180.00   0.96217   0.08 
   2   7   2 o  13.169     10.806      0.00    0.96217   0.02 
   4   3   5 o  40.808     49.396     180.00   0.96108   0.06 
   3   4   5 o  461.309    561.327     0.00    0.96108   0.71 
   1   8   0 o  146.395    268.023     0.00    0.96049   0.10 
   8   1   0 o  16.938     30.324     180.00   0.96049   0.01 
   1   1   7 o  10.326      1.233      0.00    0.95797   0.02 
   5   4   3 o  197.014    165.730    180.00   0.95445   0.29 
   4   5   3 o  186.922    156.634     0.00    0.95445   0.28 
   0   2   7 o   4.765     14.480      0.00    0.95151   0.01 
   1   8   1 o  65.363     96.305     180.00   0.95118   0.10 
   8   1   1 o  63.142     91.013     180.00   0.95118   0.09 
   5   2   5 o  82.531     92.202     180.00   0.94817   0.14 
   2   5   5 o  245.365    272.614    180.00   0.94817   0.39 
   6   2   4 o  362.926    466.995    180.00   0.94771   0.58 
   2   6   4 o   0.399      1.402     180.00   0.94771   0.01 
   5   5   0 o  737.607    977.198     0.00    0.94760   0.55 
   6   3   3 o  -0.879      0.277      0.00    0.94179   0.01 
   3   6   3 o  329.304    439.487    180.00   0.94179   0.53 
   4   6   0 o  30.269     40.174      0.00    0.94135   0.02 
   6   4   0 o  198.548    266.183    180.00   0.94135   0.16 
   5   5   1 o  59.921     325.180    180.00   0.93866   0.12 
   0   5   6 o  271.967    481.578    180.00   0.93697   0.50 
   0   8   3 o  14.792     57.361      0.00    0.93565   0.03 
   1   2   7 o  537.031    756.911     0.00    0.93288   0.92 
   2   1   7 o  352.876    499.135     0.00    0.93288   0.61 
   6   4   1 o  101.759    155.327     0.00    0.93257   0.16 
   4   6   1 o   1.180      1.797      0.00    0.93257   0.00 
   3   3   6 o  304.722    411.568     0.00    0.92499   0.53 
   1   8   2 o  10.743     17.029     180.00   0.92479   0.02 
   8   1   2 o  251.763    366.759    180.00   0.92479   0.41 
   6   1   5 o  50.504     117.997    180.00   0.92382   0.09 
   1   6   5 o  35.191     85.184     180.00   0.92382   0.07 
   3   7   0 o  224.136    457.409    180.00   0.92330   0.19 
   7   3   0 o   4.747     11.482     180.00   0.92330   0.01 
   0   3   7 o  31.484     46.869     180.00   0.92106   0.05 
   4   2   6 o  82.831     141.145     0.00    0.91917   0.14 
   2   4   6 o  48.444     80.917     180.00   0.91917   0.08 
   7   2   3 o  88.663     131.455    180.00   0.91792   0.14 
   2   7   3 o  44.391     70.879     180.00   0.91792   0.09 
   1   7   4 o  54.395     87.822      0.00    0.91761   0.10 
   7   1   4 o  990.043    1529.717    0.00    0.91761   1.69 
   3   7   1 o  95.772     122.571     0.00    0.91502   0.17 
   7   3   1 o  70.231     89.557      0.00    0.91502   0.12 
   5   5   2 o  373.226    588.891     0.00    0.91326   0.63 
   0   9   0 o  241.209    382.290     0.00    0.91183   0.20 
   6   4   2 o  40.994     36.523     180.00   0.90766   0.06 
   4   6   2 o  21.362     18.628     180.00   0.90766   0.04 
   2   2   7 o  14.097      5.509      0.00    0.90413   0.02 
   0   9   1 o  351.401    188.016     0.00    0.90385   0.54 
   5   1   6 o  252.287    192.378    180.00   0.90235   0.42 
   1   5   6 o  12.360      9.272      0.00    0.90235   0.02 
   1   3   7 o   5.207      2.790     180.00   0.89869   0.01 
   3   1   7 o  336.968    186.729    180.00   0.89869   0.58 
   4   4   5 o  579.617    505.339    180.00   0.89588   0.95 
   4   5   4 o  52.869     45.849     180.00   0.89549   0.09 
   5   4   4 o  76.514     66.420     180.00   0.89549   0.13 
   2   8   0 o  542.473    464.667     0.00    0.89540   0.45 
   8   2   0 o  242.331    209.078     0.00    0.89540   0.19 
   7   3   2 o  95.739     33.279     180.00   0.89145   0.15 
   3   7   2 o  21.734      8.477     180.00   0.89145   0.03 
   0   7   5 o  110.966    32.656     180.00   0.89058   0.18 
   3   5   5 o  43.414     11.938     180.00   0.89058   0.07 
   5   3   5 o   3.611      1.049      0.00    0.89058   0.01 
   8   2   1 o  375.099    175.583     0.00    0.88784   0.60 
   2   8   1 o  175.195    83.005      0.00    0.88784   0.28 
   8   1   3 o  22.564      4.381     180.00   0.88530   0.04 
   1   8   3 o  273.559    54.892      0.00    0.88530   0.44 
   6   3   4 o  35.336      6.586     180.00   0.88501   0.06 
   3   6   4 o   7.861      0.964     180.00   0.88501   0.01 
   0   4   7 o  125.226    25.636     180.00   0.88295   0.22 
   0   9   2 o  650.523    328.132     0.00    0.88111   1.09 
   0   8   4 o  754.757    420.628     0.00    0.87991   1.30 
   0   6   6 o  836.248    373.527     0.00    0.87625   1.51 
   6   2   5 o   5.316      3.083     180.00   0.87526   0.01 
   2   6   5 o  104.389    60.359      0.00    0.87526   0.18 
   5   5   3 o  419.626    234.923     0.00    0.87517   0.73 
   3   4   6 o  54.607     23.667     180.00   0.87130   0.11 
   4   3   6 o  925.688    447.982    180.00   0.87130   1.69 
   6   4   3 o  123.140    41.499     180.00   0.87024   0.22 
   4   6   3 o   8.581      3.063     180.00   0.87024   0.01 
_reflns_number_total                   310
_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              0.870
_reflns_d_resolution_low               8.206
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
