data_APS-15_publ

_pd_block_id
  2010-01-22T09:43|APS-15|Matthias_Gottschalk|STOE_Stadi_P

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2010-01-22T09:43
_audit_author_name                     "Matthias Gottschalk"
_audit_update_record
; 2010-01-22T09:43  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                0.05
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           41
_refine_ls_goodness_of_fit_all         0.99
_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                         9.60411(9)
_cell_length_b                         9.60411
_cell_length_c                         6.78885(9)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           542.301(11)
_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       0.0013(6)    1.0        Uiso   0.0277(6)     4
Ca
Ca2     0.0025(4)    0.25790(28)  0.25         1.0        Uiso   0.0272(6)     6
P 
P1      0.3719(5)    0.4057(5)    0.25         1.0        Uiso   0.0305(10)    6
O 
O1      0.4895(8)    0.3378(8)    0.25         1.0        Uiso   0.0211(25)    6
O 
O2      0.4661(8)    0.5931(9)    0.25         1.0        Uiso   0.0184(23)    6
O 
O3      0.2639(6)    0.3508(6)    0.0683(8)    1.0        Uiso   0.0144(14)   12
F 
F1      0.0          0.0          0.18(4)      0.080(11)  Uiso   0.025         4
Cl
Cl1     0.0          0.0          0.4434(22)   0.340(11)  Uiso   0.030(5)      4
Cl
Cl2     0.0          0.0          0.338(20)    0.08       Uiso   0.025         4
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ca5 Cl0.84 F0.16 O12 P3"
_chemical_formula_weight               518.14
_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               3.412(8)  .     -2_664  N
  Ca1       Ca1               3.377(8)  .     -2_665  N
  Ca1       Ca2             4.0140(33)  .      1_655  N
  Ca1       Ca2             3.9925(29)  .      2_654  N
  Ca1       Ca2             4.0148(33)  .      3_665  N
  Ca1       Ca2             3.9931(29)  .      4_664  N
  Ca1       Ca2             4.0145(33)  .      5_555  N
  Ca1       Ca2             3.9934(29)  .      6_554  N
  Ca1       P1                3.650(4)  .      1_555  N
  Ca1       P1                3.203(4)  .      2_654  N
  Ca1       P1                3.649(4)  .      3_655  N
  Ca1       P1                3.203(4)  .      4_664  N
  Ca1       P1                3.649(4)  .      5_665  N
  Ca1       P1                3.203(4)  .      6_554  N
  Ca1       O1                2.413(5)  .      1_555  N
  Ca1       O1                2.412(5)  .      3_655  N
  Ca1       O1                2.412(5)  .      5_665  N
  Ca1       O2                2.436(5)  .      2_654  N
  Ca1       O2                2.437(5)  .      4_664  N
  Ca1       O2                2.436(5)  .      6_554  N
  Ca1       O3                2.801(5)  .     -1_665  N
  Ca1       O3                2.801(5)  .     -3_555  N
  Ca1       O3                2.801(5)  .     -5_655  N
  Ca2       Ca1             4.0140(33)  .      1_455  N
  Ca2       Ca1             3.9934(29)  .      2_555  N
  Ca2       Ca1             3.9931(29)  .     -1_665  N
  Ca2       Ca1             4.0148(33)  .     -2_565  N
  Ca2       Ca2             4.1950(13)  .      2_554  N
  Ca2       Ca2             4.1950(13)  .      2_555  N
  Ca2       Ca2               4.269(4)  .      3_555  N
  Ca2       Ca2               4.269(4)  .      5_555  N
  Ca2       Ca2             4.1950(13)  .      6_554  N
  Ca2       Ca2             4.1950(13)  .      6_555  N
  Ca2       P1                3.093(5)  .      1_555  N
  Ca2       P1              3.6364(14)  .      2_554  N
  Ca2       P1              3.6364(14)  .      2_555  N
  Ca2       P1                3.497(4)  .      3_555  N
  Ca2       P1                3.415(5)  .      5_565  N
  Ca2       O1                2.896(8)  .      3_555  N
  Ca2       O2                2.300(6)  .      5_565  N
  Ca2       O3                2.526(5)  .      1_555  N
  Ca2       O3                2.336(5)  .      2_555  N
  Ca2       O3                2.526(5)  .     -4_555  N
  Ca2       O3                2.336(5)  .     -5_555  N
  Ca2       F1                 2.50(4)  .      1_555  N
  Ca2       F1                 2.50(4)  .     -2_555  N
  Ca2       Cl1               2.793(7)  .      1_555  N
  Ca2       Cl1              3.226(10)  .      2_554  N
  Ca2       Cl1              3.226(10)  .     -1_556  N
  Ca2       Cl1               2.793(7)  .     -2_555  N
  Ca2       Cl2              2.537(32)  .      1_555  N
  Ca2       Cl2               3.73(10)  .      2_554  N
  Ca2       Cl2               3.73(10)  .     -1_556  N
  Ca2       Cl2              2.537(32)  .     -2_555  N
  P1        Ca1               3.650(4)  .      1_555  N
  P1        Ca1               3.203(4)  .      2_555  N
  P1        Ca1               3.203(4)  .     -1_665  N
  P1        Ca1               3.649(4)  .     -2_665  N
  P1        Ca2               3.093(5)  .      1_555  N
  P1        Ca2               3.415(5)  .      3_665  N
  P1        Ca2               3.497(4)  .      5_555  N
  P1        Ca2             3.6364(14)  .      6_554  N
  P1        Ca2             3.6364(14)  .      6_555  N
  P1        O1                1.562(8)  .      1_555  N
  P1        O2                1.559(8)  .      1_555  N
  P1        O3                1.526(5)  .      1_555  N
  P1        O3                1.526(5)  .     -4_555  N
  O1        Ca1               2.413(5)  .      1_555  N
  O1        Ca1               2.412(5)  .     -2_665  N
  O1        Ca2               2.896(8)  .      5_555  N
  O1        P1                1.562(8)  .      1_555  N
  O2        Ca1               2.436(5)  .      2_555  N
  O2        Ca1               2.437(5)  .     -1_665  N
  O2        Ca2               2.300(6)  .      3_665  N
  O2        P1                1.559(8)  .      1_555  N
  O3        Ca1               2.801(5)  .     -1_665  N
  O3        Ca2               2.526(5)  .      1_555  N
  O3        Ca2               2.336(5)  .      6_554  N
  O3        P1                1.526(5)  .      1_555  N
  F1        Ca2                2.50(4)  .      1_555  N
  F1        Ca2                2.50(4)  .      3_555  N
  F1        Ca2                2.50(4)  .      5_555  N
  F1        F1                  2.5(5)  .     -1_555  N
  F1        F1                  0.9(5)  .     -2_555  N
  F1        Cl1               1.76(24)  .      1_555  N
  F1        Cl1               1.64(24)  .      2_554  N
  F1        Cl1               2.53(25)  .     -1_556  N
  F1        Cl1               0.87(25)  .     -2_555  N
  F1        Cl2               1.04(14)  .      1_555  N
  F1        Cl2               2.35(14)  .      2_554  N
  F1        Cl2                 0.2(4)  .     -2_555  N
  Cl1       Ca2               2.793(7)  .      1_555  N
  Cl1       Ca2              3.226(10)  .      2_555  N
  Cl1       Ca2               2.793(7)  .      3_555  N
  Cl1       Ca2              3.226(10)  .      4_555  N
  Cl1       Ca2               2.793(7)  .      5_555  N
  Cl1       Ca2              3.226(10)  .      6_555  N
  Cl1       F1                1.76(24)  .      1_555  N
  Cl1       F1                1.64(24)  .      2_555  N
  Cl1       F1                2.53(25)  .     -1_556  N
  Cl1       F1                0.87(25)  .     -2_555  N
  Cl1       Cl1             3.39442(4)  .      2_554  N
  Cl1       Cl1             3.39442(4)  .      2_555  N
  Cl1       Cl1              0.769(30)  .     -1_556  N
  Cl1       Cl1              2.626(30)  .     -2_555  N
  Cl1       Cl2               0.71(13)  .      1_555  N
  Cl1       Cl2               2.68(13)  .      2_555  N
  Cl1       Cl2               1.48(14)  .     -1_556  N
  Cl1       Cl2               1.91(14)  .     -2_555  N
  Cl2       Ca2              2.537(32)  .      1_555  N
  Cl2       Ca2               3.73(10)  .      2_555  N
  Cl2       Ca2              2.537(32)  .      3_555  N
  Cl2       Ca2               3.73(10)  .      4_555  N
  Cl2       Ca2              2.537(32)  .      5_555  N
  Cl2       Ca2               3.73(10)  .      6_555  N
  Cl2       F1                1.04(14)  .      1_555  N
  Cl2       F1                2.35(14)  .      2_555  N
  Cl2       F1                  0.2(4)  .     -2_555  N
  Cl2       Cl1               0.71(13)  .      1_555  N
  Cl2       Cl1               2.68(13)  .      2_554  N
  Cl2       Cl1               1.48(14)  .     -1_556  N
  Cl2       Cl1               1.91(14)  .     -2_555  N
  Cl2       Cl2             3.39442(5)  .      2_554  N
  Cl2       Cl2             3.39442(4)  .      2_555  N
  Cl2       Cl2               2.20(27)  .     -1_556  N
  Cl2       Cl2               1.20(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                57.83(8)     -2_664  .      2_654  N
  Ca1       Ca1       P1                57.81(8)     -2_664  .      4_664  N
  Ca1       Ca1       P1                57.81(8)     -2_664  .      6_554  N
  Ca1       Ca1       O1              134.40(14)     -2_665  .      1_555  N
  Ca1       Ca1       O1              134.44(14)     -2_665  .      3_655  N
  Ca1       Ca1       O1              134.43(14)     -2_665  .      5_665  N
  Ca1       Ca1       O2               45.57(17)     -2_665  .      2_654  N
  Ca1       Ca1       O2               45.55(17)     -2_665  .      4_664  N
  Ca1       Ca1       O2               45.56(17)     -2_665  .      6_554  N
  Ca1       Ca1       O3               80.29(14)     -2_665  .     -1_665  N
  Ca1       Ca1       O3               80.29(14)     -2_665  .     -3_555  N
  Ca1       Ca1       O3               80.31(14)     -2_665  .     -5_655  N
  Ca1       Ca1       P1               122.20(8)     -2_665  .      2_654  N
  Ca1       Ca1       P1               122.17(8)     -2_665  .      4_664  N
  Ca1       Ca1       P1               122.18(8)     -2_665  .      6_554  N
  Ca1       Ca1       O1               45.57(14)     -2_666  .      1_555  N
  Ca1       Ca1       O1               45.58(14)     -2_666  .      3_655  N
  Ca1       Ca1       O1               45.58(14)     -2_666  .      5_665  N
  Ca1       Ca1       O2              134.46(17)     -2_666  .      2_654  N
  Ca1       Ca1       O2              134.42(17)     -2_666  .      4_664  N
  Ca1       Ca1       O2              134.45(17)     -2_666  .      6_554  N
  Ca1       Ca1       O3               99.70(14)     -2_666  .     -1_665  N
  Ca1       Ca1       O3               99.69(14)     -2_666  .     -3_555  N
  Ca1       Ca1       O3               99.72(14)     -2_666  .     -5_655  N
  P1        Ca1       P1               94.27(11)      2_654  .      4_664  N
  P1        Ca1       P1               94.28(11)      2_654  .      6_554  N
  P1        Ca1       O1              166.26(20)      2_654  .      1_555  N
  P1        Ca1       O1               98.44(16)      2_654  .      3_655  N
  P1        Ca1       O1               90.04(14)      2_654  .      5_665  N
  P1        Ca1       O2               28.12(16)      2_654  .      2_654  N
  P1        Ca1       O2               99.42(21)      2_654  .      4_664  N
  P1        Ca1       O2               66.41(19)      2_654  .      6_554  N
  P1        Ca1       O3               94.09(16)      2_654  .     -1_665  N
  P1        Ca1       O3              122.60(14)      2_654  .     -3_555  N
  P1        Ca1       O3               28.46(10)      2_654  .     -5_655  N
  P1        Ca1       P1               94.27(11)      4_664  .      6_554  N
  P1        Ca1       O1               90.01(14)      4_664  .      1_555  N
  P1        Ca1       O1              166.23(20)      4_664  .      3_655  N
  P1        Ca1       O1               98.42(16)      4_664  .      5_665  N
  P1        Ca1       O2               66.39(19)      4_664  .      2_654  N
  P1        Ca1       O2               28.11(16)      4_664  .      4_664  N
  P1        Ca1       O2               99.41(21)      4_664  .      6_554  N
  P1        Ca1       O3               28.45(10)      4_664  .     -1_665  N
  P1        Ca1       O3               94.08(16)      4_664  .     -3_555  N
  P1        Ca1       O3              122.59(14)      4_664  .     -5_655  N
  P1        Ca1       O1               98.42(16)      6_554  .      1_555  N
  P1        Ca1       O1               90.03(14)      6_554  .      3_655  N
  P1        Ca1       O1              166.26(20)      6_554  .      5_665  N
  P1        Ca1       O2               99.42(21)      6_554  .      2_654  N
  P1        Ca1       O2               66.40(19)      6_554  .      4_664  N
  P1        Ca1       O2               28.12(16)      6_554  .      6_554  N
  P1        Ca1       O3              122.58(14)      6_554  .     -1_665  N
  P1        Ca1       O3               28.45(10)      6_554  .     -3_555  N
  P1        Ca1       O3               94.10(16)      6_554  .     -5_655  N
  O1        Ca1       O1               76.41(22)      1_555  .      3_655  N
  O1        Ca1       O1               76.41(22)      1_555  .      5_665  N
  O1        Ca1       O2              151.28(22)      1_555  .      2_654  N
  O1        Ca1       O2               90.50(15)      1_555  .      4_664  N
  O1        Ca1       O2              125.73(22)      1_555  .      6_554  N
  O1        Ca1       O3               83.50(19)      1_555  .     -1_665  N
  O1        Ca1       O3               69.97(18)      1_555  .     -3_555  N
  O1        Ca1       O3              144.05(22)      1_555  .     -5_655  N
  O1        Ca1       O1               76.42(22)      3_655  .      5_665  N
  O1        Ca1       O2              125.76(22)      3_655  .      2_654  N
  O1        Ca1       O2              151.29(22)      3_655  .      4_664  N
  O1        Ca1       O2               90.53(15)      3_655  .      6_554  N
  O1        Ca1       O3              144.03(22)      3_655  .     -1_665  N
  O1        Ca1       O3               83.52(19)      3_655  .     -3_555  N
  O1        Ca1       O3               69.99(18)      3_655  .     -5_655  N
  O1        Ca1       O2               90.52(15)      5_665  .      2_654  N
  O1        Ca1       O2              125.72(22)      5_665  .      4_664  N
  O1        Ca1       O2              151.32(22)      5_665  .      6_554  N
  O1        Ca1       O3               69.97(18)      5_665  .     -1_665  N
  O1        Ca1       O3              144.03(22)      5_665  .     -3_555  N
  O1        Ca1       O3               83.53(19)      5_665  .     -5_655  N
  O2        Ca1       O2               76.38(26)      2_654  .      4_664  N
  O2        Ca1       O2               76.39(26)      2_654  .      6_554  N
  O2        Ca1       O3               67.93(20)      2_654  .     -1_665  N
  O2        Ca1       O3              125.31(25)      2_654  .     -3_555  N
  O2        Ca1       O3               56.20(16)      2_654  .     -5_655  N
  O2        Ca1       O2               76.38(26)      4_664  .      6_554  N
  O2        Ca1       O3               56.18(16)      4_664  .     -1_665  N
  O2        Ca1       O3               67.93(20)      4_664  .     -3_555  N
  O2        Ca1       O3              125.31(25)      4_664  .     -5_655  N
  O2        Ca1       O3              125.30(25)      6_554  .     -1_665  N
  O2        Ca1       O3               56.19(16)      6_554  .     -3_555  N
  O2        Ca1       O3               67.95(20)      6_554  .     -5_655  N
  O3        Ca1       O3               117.20(8)     -1_665  .     -3_555  N
  O3        Ca1       O3               117.22(8)     -1_665  .     -5_655  N
  O3        Ca1       O3               117.23(8)     -3_555  .     -5_655  N
  P1        Ca2       O2               69.82(24)      1_555  .      5_565  N
  P1        Ca2       O3               29.37(12)      1_555  .      1_555  N
  P1        Ca2       O3              109.89(14)      1_555  .      2_555  N
  P1        Ca2       O3               29.37(12)      1_555  .     -4_556  N
  P1        Ca2       O3              109.89(14)      1_555  .     -5_555  N
  P1        Ca2       F1               84.00(13)      1_555  .      1_555  N
  P1        Ca2       F1               84.00(13)      1_555  .     -2_556  N
  P1        Ca2       Cl1               84.62(8)      1_555  .      1_555  N
  P1        Ca2       Cl1               85.34(7)      1_555  .      2_554  N
  P1        Ca2       Cl1               85.34(7)      1_555  .     -1_556  N
  P1        Ca2       Cl1               84.62(8)      1_555  .     -2_556  N
  P1        Ca2       Cl2              84.07(12)      1_555  .      1_555  N
  P1        Ca2       Cl2              84.07(12)      1_555  .     -2_556  N
  O2        Ca2       O3               74.97(21)      5_565  .      1_555  N
  O2        Ca2       O3               87.55(15)      5_565  .      2_555  N
  O2        Ca2       O3               74.97(21)      5_565  .     -4_556  N
  O2        Ca2       O3               87.55(15)      5_565  .     -5_555  N
  O2        Ca2       F1               151.9(19)      5_565  .      1_555  N
  O2        Ca2       F1               151.9(19)      5_565  .     -2_556  N
  O2        Ca2       Cl1             142.32(24)      5_565  .      1_555  N
  O2        Ca2       Cl1             133.24(20)      5_565  .      2_554  N
  O2        Ca2       Cl1             133.24(20)      5_565  .     -1_556  N
  O2        Ca2       Cl1             142.32(24)      5_565  .     -2_556  N
  O2        Ca2       Cl2              150.6(13)      5_565  .      1_555  N
  O2        Ca2       Cl2              150.6(13)      5_565  .     -2_556  N
  O3        Ca2       O3              139.08(23)      1_555  .      2_555  N
  O3        Ca2       O3               58.48(25)      1_555  .     -4_556  N
  O3        Ca2       O3                81.51(9)      1_555  .     -5_555  N
  O3        Ca2       F1                77.2(26)      1_555  .      1_555  N
  O3        Ca2       F1                87.3(28)      1_555  .     -2_556  N
  O3        Ca2       Cl1              96.27(19)      1_555  .      1_555  N
  O3        Ca2       Cl1              65.21(13)      1_555  .      2_554  N
  O3        Ca2       Cl1             102.18(18)      1_555  .     -1_556  N
  O3        Ca2       Cl1              69.52(16)      1_555  .     -2_556  N
  O3        Ca2       Cl2               89.0(15)      1_555  .      1_555  N
  O3        Ca2       Cl2               75.7(14)      1_555  .     -2_556  N
  O3        Ca2       O3                81.51(9)      2_555  .     -4_556  N
  O3        Ca2       O3              135.26(28)      2_555  .     -5_555  N
  O3        Ca2       F1                  112(5)      2_555  .      1_555  N
  O3        Ca2       F1                   92(5)      2_555  .     -2_556  N
  O3        Ca2       Cl1              75.34(31)      2_555  .      1_555  N
  O3        Ca2       Cl1             138.92(25)      2_555  .      2_554  N
  O3        Ca2       Cl1              63.93(20)      2_555  .     -1_556  N
  O3        Ca2       Cl1             128.05(27)      2_555  .     -2_556  N
  O3        Ca2       Cl2               88.9(28)      2_555  .      1_555  N
  O3        Ca2       Cl2              114.7(28)      2_555  .     -2_556  N
  O3        Ca2       O3              139.08(23)     -4_556  .     -5_555  N
  O3        Ca2       F1                87.3(28)     -4_556  .      1_555  N
  O3        Ca2       F1                77.2(26)     -4_556  .     -2_556  N
  O3        Ca2       Cl1              69.52(16)     -4_556  .      1_555  N
  O3        Ca2       Cl1             102.18(18)     -4_556  .      2_554  N
  O3        Ca2       Cl1              65.21(13)     -4_556  .     -1_556  N
  O3        Ca2       Cl1              96.27(19)     -4_556  .     -2_556  N
  O3        Ca2       Cl2               75.7(14)     -4_556  .      1_555  N
  O3        Ca2       Cl2               89.0(15)     -4_556  .     -2_556  N
  O3        Ca2       F1                   92(5)     -5_555  .      1_555  N
  O3        Ca2       F1                  112(5)     -5_555  .     -2_556  N
  O3        Ca2       Cl1             128.05(27)     -5_555  .      1_555  N
  O3        Ca2       Cl1              63.93(20)     -5_555  .      2_554  N
  O3        Ca2       Cl1             138.92(25)     -5_555  .     -1_556  N
  O3        Ca2       Cl1              75.34(31)     -5_555  .     -2_556  N
  O3        Ca2       Cl2              114.7(28)     -5_555  .      1_555  N
  O3        Ca2       Cl2               88.9(28)     -5_555  .     -2_556  N
  F1        Ca2       F1                  21(11)      1_555  .     -2_556  N
  F1        Ca2       Cl1                  38(5)      1_555  .      1_555  N
  F1        Ca2       Cl1                  30(5)      1_555  .      2_554  N
  F1        Ca2       Cl1                  50(6)      1_555  .     -1_556  N
  F1        Ca2       Cl1                  18(6)      1_555  .     -2_556  N
  F1        Ca2       Cl2               23.9(33)      1_555  .      1_555  N
  F1        Ca2       Cl2                   3(8)      1_555  .     -2_556  N
  F1        Ca2       Cl1                  18(6)     -2_556  .      1_555  N
  F1        Ca2       Cl1                  50(6)     -2_556  .      2_554  N
  F1        Ca2       Cl1                  30(5)     -2_556  .     -1_556  N
  F1        Ca2       Cl1                  38(5)     -2_556  .     -2_556  N
  F1        Ca2       Cl2                   3(8)     -2_556  .      1_555  N
  F1        Ca2       Cl2               23.9(33)     -2_556  .     -2_556  N
  Cl1       Ca2       Cl1               68.22(9)      1_555  .      2_554  N
  Cl1       Ca2       Cl1                12.1(5)      1_555  .     -1_556  N
  Cl1       Ca2       Cl1                56.1(6)      1_555  .     -2_556  N
  Cl1       Ca2       Cl2               14.4(29)      1_555  .      1_555  N
  Cl1       Ca2       Cl2               41.7(31)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1                80.4(4)      2_554  .     -1_556  N
  Cl1       Ca2       Cl1                12.1(5)      2_554  .     -2_556  N
  Cl1       Ca2       Cl2               53.8(29)      2_554  .      1_555  N
  Cl1       Ca2       Cl2               26.5(30)      2_554  .     -2_556  N
  Cl1       Ca2       Cl1               68.22(9)     -1_556  .     -2_556  N
  Cl1       Ca2       Cl2               26.5(30)     -1_556  .      1_555  N
  Cl1       Ca2       Cl2               53.8(29)     -1_556  .     -2_556  N
  Cl1       Ca2       Cl2               41.7(31)     -2_556  .      1_555  N
  Cl1       Ca2       Cl2               14.4(29)     -2_556  .     -2_556  N
  Cl2       Ca2       Cl2                  27(6)      1_555  .     -2_556  N
  Ca1       P1        Ca1              64.36(16)      2_555  .     -1_665  N
  Ca1       P1        Ca2               78.72(8)      2_555  .      1_555  N
  Ca1       P1        O1              135.85(20)      2_555  .      1_555  N
  Ca1       P1        O2               47.44(20)      2_555  .      1_555  N
  Ca1       P1        O3              112.10(27)      2_555  .      1_555  N
  Ca1       P1        O3               60.99(23)      2_555  .     -4_556  N
  Ca1       P1        Ca2               78.70(8)     -1_665  .      1_555  N
  Ca1       P1        O1              135.87(20)     -1_665  .      1_555  N
  Ca1       P1        O2               47.45(20)     -1_665  .      1_555  N
  Ca1       P1        O3               60.98(23)     -1_665  .      1_555  N
  Ca1       P1        O3              112.08(27)     -1_665  .     -4_556  N
  Ca2       P1        O1              135.39(32)      1_555  .      1_555  N
  Ca2       P1        O2              113.59(34)      1_555  .      1_555  N
  Ca2       P1        O3               54.26(25)      1_555  .      1_555  N
  Ca2       P1        O3               54.26(25)      1_555  .     -4_556  N
  O1        P1        O2                111.0(5)      1_555  .      1_555  N
  O1        P1        O3              111.39(29)      1_555  .      1_555  N
  O1        P1        O3              111.39(29)      1_555  .     -4_556  N
  O2        P1        O3              107.48(30)      1_555  .      1_555  N
  O2        P1        O3              107.48(30)      1_555  .     -4_556  N
  O3        P1        O3                107.9(5)      1_555  .     -4_556  N
  Ca1       O1        Ca1              88.85(28)      1_555  .     -2_665  N
  Ca1       O1        P1              132.17(17)      1_555  .      1_555  N
  Ca1       O1        P1              132.16(17)     -2_665  .      1_555  N
  Ca1       O2        Ca1              88.88(33)      2_555  .     -1_665  N
  Ca1       O2        Ca2             114.90(22)      2_555  .      3_665  N
  Ca1       O2        P1              104.44(27)      2_555  .      1_555  N
  Ca1       O2        Ca2             114.92(22)     -1_665  .      3_665  N
  Ca1       O2        P1              104.44(27)     -1_665  .      1_555  N
  Ca2       O2        P1                123.4(5)      3_665  .      1_555  N
  Ca1       O3        Ca2              96.97(17)     -1_665  .      1_555  N
  Ca1       O3        Ca2             102.40(23)     -1_665  .      6_554  N
  Ca1       O3        P1               90.57(27)     -1_665  .      1_555  N
  Ca2       O3        Ca2             119.20(23)      1_555  .      6_554  N
  Ca2       O3        P1               96.37(32)      1_555  .      1_555  N
  Ca2       O3        P1              139.65(32)      6_554  .      1_555  N
  Ca2       F1        Ca2              116.9(32)      1_555  .      3_555  N
  Ca2       F1        Ca2              116.9(32)      1_555  .      5_555  N
  Ca2       F1        F1                   80(5)      1_555  .     -2_556  N
  Ca2       F1        Cl1                  80(5)      1_555  .      1_555  N
  Ca2       F1        Cl1                 100(5)      1_555  .      2_554  N
  Ca2       F1        Cl1                  80(5)      1_555  .     -1_556  N
  Ca2       F1        Cl1                 100(5)      1_555  .     -2_556  N
  Ca2       F1        Cl2                  80(5)      1_555  .      1_555  N
  Ca2       F1        Cl2                 100(5)      1_555  .      2_554  N
  Ca2       F1        Cl2                 100(5)      1_555  .     -2_556  N
  Ca2       F1        Ca2              116.9(32)      3_555  .      5_555  N
  Ca2       F1        F1                   80(5)      3_555  .     -2_556  N
  Ca2       F1        Cl1                  80(5)      3_555  .      1_555  N
  Ca2       F1        Cl1                 100(5)      3_555  .      2_554  N
  Ca2       F1        Cl1                  80(5)      3_555  .     -1_556  N
  Ca2       F1        Cl1                 100(5)      3_555  .     -2_556  N
  Ca2       F1        Cl2                  80(5)      3_555  .      1_555  N
  Ca2       F1        Cl2                 100(5)      3_555  .      2_554  N
  Ca2       F1        Cl2                 100(5)      3_555  .     -2_556  N
  Ca2       F1        F1                   80(5)      5_555  .     -2_556  N
  Ca2       F1        Cl1                  80(5)      5_555  .      1_555  N
  Ca2       F1        Cl1                 100(5)      5_555  .      2_554  N
  Ca2       F1        Cl1                  80(5)      5_555  .     -1_556  N
  Ca2       F1        Cl1                 100(5)      5_555  .     -2_556  N
  Ca2       F1        Cl2                  80(5)      5_555  .      1_555  N
  Ca2       F1        Cl2                 100(5)      5_555  .      2_554  N
  Ca2       F1        Cl2                 100(5)      5_555  .     -2_556  N
  F1        F1        Cl1                    0.0     -2_556  .      1_555  N
  F1        F1        Cl1               179.9657     -2_556  .      2_554  N
  F1        F1        Cl1                 0.0198     -2_556  .     -1_556  N
  F1        F1        Cl1                  180.0     -2_556  .     -2_556  N
  F1        F1        Cl2                    0.0     -2_556  .      1_555  N
  F1        F1        Cl2               179.9604     -2_556  .      2_554  N
  F1        F1        Cl2                  180.0     -2_556  .     -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                  180.0      1_555  .     -2_556  N
  Cl1       F1        Cl2                    0.0      1_555  .      1_555  N
  Cl1       F1        Cl2                  180.0      1_555  .      2_554  N
  Cl1       F1        Cl2          180.00000(10)      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        Cl2                  180.0      2_554  .      1_555  N
  Cl1       F1        Cl2                    0.0      2_554  .      2_554  N
  Cl1       F1        Cl2                    0.0      2_554  .     -2_556  N
  Cl1       F1        Cl1                  180.0     -1_556  .     -2_556  N
  Cl1       F1        Cl2                 0.0198     -1_556  .      1_555  N
  Cl1       F1        Cl2                  180.0     -1_556  .      2_554  N
  Cl1       F1        Cl2          180.00000(10)     -1_556  .     -2_556  N
  Cl1       F1        Cl2                  180.0     -2_556  .      1_555  N
  Cl1       F1        Cl2                 0.0198     -2_556  .      2_554  N
  Cl1       F1        Cl2                    0.0     -2_556  .     -2_556  N
  Cl2       F1        Cl2                  180.0      1_555  .      2_554  N
  Cl2       F1        Cl2                  180.0      1_555  .     -2_556  N
  Cl2       F1        Cl2            0.00000(10)      2_554  .     -2_556  N
  Ca2       Cl1       Ca2               88.06(9)      1_555  .      2_555  N
  Ca2       Cl1       Ca2              99.70(35)      1_555  .      3_555  N
  Ca2       Cl1       Ca2               167.9(5)      1_555  .      4_555  N
  Ca2       Cl1       Ca2              99.70(35)      1_555  .      5_555  N
  Ca2       Cl1       Ca2               88.06(9)      1_555  .      6_555  N
  Ca2       Cl1       F1               61.96(28)      1_555  .      1_555  N
  Ca2       Cl1       F1              118.04(28)      1_555  .      2_555  N
  Ca2       Cl1       F1              118.04(28)      1_555  .     -1_556  N
  Ca2       Cl1       F1               61.96(28)      1_555  .     -2_556  N
  Ca2       Cl1       Cl1             118.04(28)      1_555  .     -1_556  N
  Ca2       Cl1       Cl1              61.96(28)      1_555  .     -2_556  N
  Ca2       Cl1       Cl2              61.96(28)      1_555  .      1_555  N
  Ca2       Cl1       Cl2             118.04(28)      1_555  .      2_555  N
  Ca2       Cl1       Cl2             118.04(28)      1_555  .     -1_556  N
  Ca2       Cl1       Cl2              61.96(28)      1_555  .     -2_556  N
  Ca2       Cl1       Ca2               88.06(9)      2_555  .      3_555  N
  Ca2       Cl1       Ca2              82.85(30)      2_555  .      4_555  N
  Ca2       Cl1       Ca2               167.9(5)      2_555  .      5_555  N
  Ca2       Cl1       Ca2              82.85(30)      2_555  .      6_555  N
  Ca2       Cl1       F1              130.18(20)      2_555  .      1_555  N
  Ca2       Cl1       F1               49.82(20)      2_555  .      2_555  N
  Ca2       Cl1       F1               49.82(20)      2_555  .     -1_556  N
  Ca2       Cl1       F1              130.18(20)      2_555  .     -2_556  N
  Ca2       Cl1       Cl1              49.82(20)      2_555  .     -1_556  N
  Ca2       Cl1       Cl1             130.18(20)      2_555  .     -2_556  N
  Ca2       Cl1       Cl2             130.18(20)      2_555  .      1_555  N
  Ca2       Cl1       Cl2              49.82(20)      2_555  .      2_555  N
  Ca2       Cl1       Cl2              49.82(20)      2_555  .     -1_556  N
  Ca2       Cl1       Cl2             130.18(20)      2_555  .     -2_556  N
  Ca2       Cl1       Ca2               88.06(9)      3_555  .      4_555  N
  Ca2       Cl1       Ca2              99.70(35)      3_555  .      5_555  N
  Ca2       Cl1       Ca2               167.9(5)      3_555  .      6_555  N
  Ca2       Cl1       F1               61.96(28)      3_555  .      1_555  N
  Ca2       Cl1       F1              118.04(28)      3_555  .      2_555  N
  Ca2       Cl1       F1              118.04(28)      3_555  .     -1_556  N
  Ca2       Cl1       F1               61.96(28)      3_555  .     -2_556  N
  Ca2       Cl1       Cl1             118.04(28)      3_555  .     -1_556  N
  Ca2       Cl1       Cl1              61.96(28)      3_555  .     -2_556  N
  Ca2       Cl1       Cl2              61.96(28)      3_555  .      1_555  N
  Ca2       Cl1       Cl2             118.04(28)      3_555  .      2_555  N
  Ca2       Cl1       Cl2             118.04(28)      3_555  .     -1_556  N
  Ca2       Cl1       Cl2              61.96(28)      3_555  .     -2_556  N
  Ca2       Cl1       Ca2               88.06(9)      4_555  .      5_555  N
  Ca2       Cl1       Ca2              82.85(30)      4_555  .      6_555  N
  Ca2       Cl1       F1              130.18(20)      4_555  .      1_555  N
  Ca2       Cl1       F1               49.82(20)      4_555  .      2_555  N
  Ca2       Cl1       F1               49.82(20)      4_555  .     -1_556  N
  Ca2       Cl1       F1              130.18(20)      4_555  .     -2_556  N
  Ca2       Cl1       Cl1              49.82(20)      4_555  .     -1_556  N
  Ca2       Cl1       Cl1             130.18(20)      4_555  .     -2_556  N
  Ca2       Cl1       Cl2             130.18(20)      4_555  .      1_555  N
  Ca2       Cl1       Cl2              49.82(20)      4_555  .      2_555  N
  Ca2       Cl1       Cl2              49.82(20)      4_555  .     -1_556  N
  Ca2       Cl1       Cl2             130.18(20)      4_555  .     -2_556  N
  Ca2       Cl1       Ca2               88.06(9)      5_555  .      6_555  N
  Ca2       Cl1       F1               61.96(28)      5_555  .      1_555  N
  Ca2       Cl1       F1              118.04(28)      5_555  .      2_555  N
  Ca2       Cl1       F1              118.04(28)      5_555  .     -1_556  N
  Ca2       Cl1       F1               61.96(28)      5_555  .     -2_556  N
  Ca2       Cl1       Cl1             118.04(28)      5_555  .     -1_556  N
  Ca2       Cl1       Cl1              61.96(28)      5_555  .     -2_556  N
  Ca2       Cl1       Cl2              61.96(28)      5_555  .      1_555  N
  Ca2       Cl1       Cl2             118.04(28)      5_555  .      2_555  N
  Ca2       Cl1       Cl2             118.04(28)      5_555  .     -1_556  N
  Ca2       Cl1       Cl2              61.96(28)      5_555  .     -2_556  N
  Ca2       Cl1       F1              130.18(20)      6_555  .      1_555  N
  Ca2       Cl1       F1               49.82(20)      6_555  .      2_555  N
  Ca2       Cl1       F1               49.82(20)      6_555  .     -1_556  N
  Ca2       Cl1       F1              130.18(20)      6_555  .     -2_556  N
  Ca2       Cl1       Cl1              49.82(20)      6_555  .     -1_556  N
  Ca2       Cl1       Cl1             130.18(20)      6_555  .     -2_556  N
  Ca2       Cl1       Cl2             130.18(20)      6_555  .      1_555  N
  Ca2       Cl1       Cl2              49.82(20)      6_555  .      2_555  N
  Ca2       Cl1       Cl2              49.82(20)      6_555  .     -1_556  N
  Ca2       Cl1       Cl2             130.18(20)      6_555  .     -2_556  N
  F1        Cl1       F1                   180.0      1_555  .      2_555  N
  F1        Cl1       F1                   180.0      1_555  .     -1_556  N
  F1        Cl1       F1                     0.0      1_555  .     -2_556  N
  F1        Cl1       Cl1                  180.0      1_555  .     -1_556  N
  F1        Cl1       Cl1                    0.0      1_555  .     -2_556  N
  F1        Cl1       Cl2                 0.0198      1_555  .      1_555  N
  F1        Cl1       Cl2                  180.0      1_555  .      2_555  N
  F1        Cl1       Cl2                  180.0      1_555  .     -1_556  N
  F1        Cl1       Cl2                    0.0      1_555  .     -2_556  N
  F1        Cl1       F1                     0.0      2_555  .     -1_556  N
  F1        Cl1       F1                   180.0      2_555  .     -2_556  N
  F1        Cl1       Cl1                    0.0      2_555  .     -1_556  N
  F1        Cl1       Cl1               179.9604      2_555  .     -2_556  N
  F1        Cl1       Cl2               179.9802      2_555  .      1_555  N
  F1        Cl1       Cl2                 0.0198      2_555  .      2_555  N
  F1        Cl1       Cl2                    0.0      2_555  .     -1_556  N
  F1        Cl1       Cl2                  180.0      2_555  .     -2_556  N
  F1        Cl1       F1                   180.0     -1_556  .     -2_556  N
  F1        Cl1       Cl1                    0.0     -1_556  .     -1_556  N
  F1        Cl1       Cl1                  180.0     -1_556  .     -2_556  N
  F1        Cl1       Cl2                  180.0     -1_556  .      1_555  N
  F1        Cl1       Cl2                    0.0     -1_556  .      2_555  N
  F1        Cl1       Cl2                    0.0     -1_556  .     -1_556  N
  F1        Cl1       Cl2                  180.0     -1_556  .     -2_556  N
  F1        Cl1       Cl1                  180.0     -2_556  .     -1_556  N
  F1        Cl1       Cl1                    0.0     -2_556  .     -2_556  N
  F1        Cl1       Cl2                    0.0     -2_556  .      1_555  N
  F1        Cl1       Cl2                  180.0     -2_556  .      2_555  N
  F1        Cl1       Cl2                  180.0     -2_556  .     -1_556  N
  F1        Cl1       Cl2                    0.0     -2_556  .     -2_556  N
  Cl1       Cl1       Cl1                  180.0     -1_556  .     -2_556  N
  Cl1       Cl1       Cl2                  180.0     -1_556  .      1_555  N
  Cl1       Cl1       Cl2                    0.0     -1_556  .      2_555  N
  Cl1       Cl1       Cl2                    0.0     -1_556  .     -1_556  N
  Cl1       Cl1       Cl2                  180.0     -1_556  .     -2_556  N
  Cl1       Cl1       Cl2                    0.0     -2_556  .      1_555  N
  Cl1       Cl1       Cl2               179.9657     -2_556  .      2_555  N
  Cl1       Cl1       Cl2                  180.0     -2_556  .     -1_556  N
  Cl1       Cl1       Cl2                    0.0     -2_556  .     -2_556  N
  Cl2       Cl1       Cl2                  180.0      1_555  .      2_555  N
  Cl2       Cl1       Cl2                  180.0      1_555  .     -1_556  N
  Cl2       Cl1       Cl2                    0.0      1_555  .     -2_556  N
  Cl2       Cl1       Cl2                    0.0      2_555  .     -1_556  N
  Cl2       Cl1       Cl2                  180.0      2_555  .     -2_556  N
  Cl2       Cl1       Cl2                  180.0     -1_556  .     -2_556  N
  Ca2       Cl2       Ca2              114.6(23)      1_555  .      3_555  N
  Ca2       Cl2       Ca2              114.6(23)      1_555  .      5_555  N
  Ca2       Cl2       F1                76.3(30)      1_555  .      1_555  N
  Ca2       Cl2       F1               103.7(30)      1_555  .      2_555  N
  Ca2       Cl2       F1                76.3(30)      1_555  .     -2_556  N
  Ca2       Cl2       Cl1              103.7(30)      1_555  .      1_555  N
  Ca2       Cl2       Cl1               76.3(30)      1_555  .      2_554  N
  Ca2       Cl2       Cl1              103.7(30)      1_555  .     -1_556  N
  Ca2       Cl2       Cl1               76.3(30)      1_555  .     -2_556  N
  Ca2       Cl2       Cl2              103.7(30)      1_555  .     -1_556  N
  Ca2       Cl2       Cl2               76.3(30)      1_555  .     -2_556  N
  Ca2       Cl2       Ca2              114.6(23)      3_555  .      5_555  N
  Ca2       Cl2       F1                76.3(30)      3_555  .      1_555  N
  Ca2       Cl2       F1               103.7(30)      3_555  .      2_555  N
  Ca2       Cl2       F1                76.3(30)      3_555  .     -2_556  N
  Ca2       Cl2       Cl1              103.7(30)      3_555  .      1_555  N
  Ca2       Cl2       Cl1               76.3(30)      3_555  .      2_554  N
  Ca2       Cl2       Cl1              103.7(30)      3_555  .     -1_556  N
  Ca2       Cl2       Cl1               76.3(30)      3_555  .     -2_556  N
  Ca2       Cl2       Cl2              103.7(30)      3_555  .     -1_556  N
  Ca2       Cl2       Cl2               76.3(30)      3_555  .     -2_556  N
  Ca2       Cl2       F1                76.3(30)      5_555  .      1_555  N
  Ca2       Cl2       F1               103.7(30)      5_555  .      2_555  N
  Ca2       Cl2       F1                76.3(30)      5_555  .     -2_556  N
  Ca2       Cl2       Cl1              103.7(30)      5_555  .      1_555  N
  Ca2       Cl2       Cl1               76.3(30)      5_555  .      2_554  N
  Ca2       Cl2       Cl1              103.7(30)      5_555  .     -1_556  N
  Ca2       Cl2       Cl1               76.3(30)      5_555  .     -2_556  N
  Ca2       Cl2       Cl2              103.7(30)      5_555  .     -1_556  N
  Ca2       Cl2       Cl2               76.3(30)      5_555  .     -2_556  N
  F1        Cl2       F1                179.9802      1_555  .      2_555  N
  F1        Cl2       F1                     0.0      1_555  .     -2_556  N
  F1        Cl2       Cl1                  180.0      1_555  .      1_555  N
  F1        Cl2       Cl1                    0.0      1_555  .      2_554  N
  F1        Cl2       Cl1                  180.0      1_555  .     -1_556  N
  F1        Cl2       Cl1                    0.0      1_555  .     -2_556  N
  F1        Cl2       Cl2                  180.0      1_555  .     -1_556  N
  F1        Cl2       Cl2                    0.0      1_555  .     -2_556  N
  F1        Cl2       F1           180.00000(10)      2_555  .     -2_556  N
  F1        Cl2       Cl1                    0.0      2_555  .      1_555  N
  F1        Cl2       Cl1               179.9657      2_555  .      2_554  N
  F1        Cl2       Cl1                    0.0      2_555  .     -1_556  N
  F1        Cl2       Cl1                179.972      2_555  .     -2_556  N
  F1        Cl2       Cl2                    0.0      2_555  .     -1_556  N
  F1        Cl2       Cl2                  180.0      2_555  .     -2_556  N
  F1        Cl2       Cl1                  180.0     -2_556  .      1_555  N
  F1        Cl2       Cl1            0.00000(10)     -2_556  .      2_554  N
  F1        Cl2       Cl1          180.00000(20)     -2_556  .     -1_556  N
  F1        Cl2       Cl1                    0.0     -2_556  .     -2_556  N
  F1        Cl2       Cl2          180.00000(10)     -2_556  .     -1_556  N
  F1        Cl2       Cl2                    0.0     -2_556  .     -2_556  N
  Cl1       Cl2       Cl1                  180.0      1_555  .      2_554  N
  Cl1       Cl2       Cl1                 0.0396      1_555  .     -1_556  N
  Cl1       Cl2       Cl1                  180.0      1_555  .     -2_556  N
  Cl1       Cl2       Cl2                  0.028      1_555  .     -1_556  N
  Cl1       Cl2       Cl2                  180.0      1_555  .     -2_556  N
  Cl1       Cl2       Cl1                  180.0      2_554  .     -1_556  N
  Cl1       Cl2       Cl1                    0.0      2_554  .     -2_556  N
  Cl1       Cl2       Cl2                  180.0      2_554  .     -1_556  N
  Cl1       Cl2       Cl2                 0.0198      2_554  .     -2_556  N
  Cl1       Cl2       Cl1                  180.0     -1_556  .     -2_556  N
  Cl1       Cl2       Cl2                    0.0     -1_556  .     -1_556  N
  Cl1       Cl2       Cl2                  180.0     -1_556  .     -2_556  N
  Cl1       Cl2       Cl2                  180.0     -2_556  .     -1_556  N
  Cl1       Cl2       Cl2                 0.0198     -2_556  .     -2_556  N
  Cl2       Cl2       Cl2                  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          0.319    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         1.681    0.000    0.000
 11.4604 0.01040 7.19640 1.16620 6.25560 18.5194 1.64550 47.7784 -9.5574 
  International_Tables_Vol_C
_diffrn_radiation_probe                x-ray
_diffrn_radiation_polarisn_ratio       ?
_diffrn_radiation_wavelength           1.540562
_diffrn_radiation_type                 ?
_pd_proc_ls_prof_R_factor              0.0583
_pd_proc_ls_prof_wR_factor             0.0808
_pd_proc_ls_prof_wR_expected           0.0819
_refine_ls_R_Fsqd_factor               0.22345

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  4 terms.
 Shifted Chebyshev function of 1st kind
      1:    127.448     2:   -132.004     3:    72.7963     4:   -23.2744    
;

_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)   =   42.909 #2(GV)   =  -50.084 #3(GW)   =   28.187
 #4(LX)   =    1.364 #5(LY)   =    4.152 #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                 2010-01-22T09:43:34
_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              4.97544
_pd_proc_2theta_range_max              124.96545
_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
  1451.0    0.0         401.33755   .
  1419.0    0.0         401.21808   .
  1472.0    0.0         401.09866   .
  1345.0    0.0         400.97925   .
  1376.0    0.0         400.85986   .
  1365.0    0.0         400.74054   .
  1432.0    0.0         400.62119   .
  1327.0    0.0         400.50186   .
  1390.0    0.0         400.38263   .
  1383.0    0.0         400.26340   .
  1412.0    0.0         400.14413   .
  1454.0    0.0         400.02493   .
  1398.0    0.0         399.90579   .
  1395.0    0.0         399.78665   .
  1386.0    0.0         399.66751   .
  1403.0    0.0         399.54846   .
  1378.0    0.0         399.42935   .
  1421.0    0.0         399.31030   .
  1397.0    0.0         399.19135   .
  1389.0    0.0         399.07236   .
  1383.0    0.0         398.95337   .
  1330.0    0.0         398.83447   .
  1397.0    0.0         398.71558   .
  1384.0    0.0         398.59668   .
  1367.0    0.0         398.47784   .
  1322.0    0.0         398.35901   .
  1417.0    0.0         398.24017   .
  1406.0    0.0         398.12143   .
  1375.0    0.0         398.00269   .
  1364.0    0.0         397.88397   .
  1371.0    0.0         397.76526   .
  1336.0    0.0         397.64658   .
  1347.0    0.0         397.52795   .
  1458.0    0.0         397.40933   .
  1335.0    0.0         397.29074   .
  1326.0    0.0         397.17215   .
  1315.0    0.0         397.05362   .
  1310.0    0.0         396.93512   .
  1369.0    0.0         396.81665   .
  1343.0    0.0         396.69818   .
  1304.0    0.0         396.57977   .
  1371.0    0.0         396.46133   .
  1342.0    0.0         396.34296   .
  1332.0    0.0         396.22464   .
  1299.0    0.0         396.10632   .
  1306.0    0.0         395.98801   .
  1290.0    0.0         395.86969   .
  1315.0    0.0         395.75146   .
  1332.0    0.0         395.63324   .
  1341.0    0.0         395.51505   .
  1363.0    0.0         395.39694   .
  1326.0    0.0         395.27875   .
  1296.0    0.0         395.16061   .
  1343.0    0.0         395.04260   .
  1325.0    0.0         394.92450   .
  1317.0    0.0         394.80643   .
  1334.0    0.0         394.68845   .
  1287.0    0.0         394.57047   .
  1257.0    0.0         394.45251   .
  1238.0    0.0         394.33459   .
  1298.0    0.0         394.21664   .
  1304.0    0.0         394.09879   .
  1296.0    0.0         393.98096   .
  1200.0    0.0         393.86313   .
  1240.0    0.0         393.74533   .
  1225.0    0.0         393.62750   .
  1267.0    0.0         393.50980   .
  1324.0    0.0         393.39206   .
  1314.0    0.0         393.27435   .
  1234.0    0.0         393.15671   .
  1186.0    0.0         393.03906   .
  1195.0    0.0         392.92142   .
  1192.0    0.0         392.80386   .
  1255.0    0.0         392.68628   .
  1229.0    0.0         392.56873   .
  1171.0    0.0         392.45123   .
  1215.0    0.0         392.33374   .
  1203.0    0.0         392.21625   .
  1195.0    0.0         392.09888   .
  1197.0    0.0         391.98145   .
  1174.0    0.0         391.86404   .
  1280.0    0.0         391.74673   .
  1181.0    0.0         391.62939   .
  1208.0    0.0         391.51208   .
  1180.0    0.0         391.39478   .
  1216.0    0.0         391.27756   .
  1190.0    0.0         391.16034   .
  1132.0    0.0         391.04312   .
  1156.0    0.0         390.92599   .
  1219.0    0.0         390.80881   .
  1148.0    0.0         390.69168   .
  1152.0    0.0         390.57462   .
  1186.0    0.0         390.45755   .
  1168.0    0.0         390.34048   .
  1223.0    0.0         390.22351   .
  1153.0    0.0         390.10651   .
  1136.0    0.0         389.98953   .
  1157.0    0.0         389.87259   .
  1156.0    0.0         389.75568   .
  1157.0    0.0         389.63879   .
  1100.0    0.0         389.52194   .
  1109.0    0.0         389.40512   .
  1127.0    0.0         389.28830   .
  1085.0    0.0         389.17151   .
  1146.0    0.0         389.05481   .
  1146.0    0.0         388.93805   .
  1087.0    0.0         388.82132   .
  1026.0    0.0         388.70465   .
  1097.0    0.0         388.58801   .
  1117.0    0.0         388.47141   .
  1129.0    0.0         388.35480   .
  1030.0    0.0         388.23825   .
  1071.0    0.0         388.12167   .
  1107.0    0.0         388.00522   .
  995.0     0.0         387.88867   .
  1073.0    0.0         387.77219   .
  1049.0    0.0         387.65579   .
  1064.0    0.0         387.53940   .
  1061.0    0.0         387.42297   .
  1052.0    0.0         387.30658   .
  1027.0    0.0         387.19031   .
  1046.0    0.0         387.07397   .
  1087.0    0.0         386.95767   .
  1025.0    0.0         386.84143   .
  993.0     0.0         386.72522   .
  1033.0    0.0         386.60898   .
  1004.0    0.0         386.49280   .
  936.0     0.0         386.37668   .
  962.0     0.0         386.26050   .
  1000.0    0.0         386.14444   .
  1011.0    0.0         386.02835   .
  992.0     0.0         385.91232   .
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  138.0     0.00725     136.25333   144.52049
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  141.0     0.00709     136.15587   139.01431
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  135.0     0.00741     136.05847   134.69952
  150.0     0.00667     136.00980   133.14453
  123.0     0.00813     135.96117   131.96375
  117.0     0.00855     135.91252   131.09831
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  164.0     0.00610     135.81529   130.04274
  123.0     0.00813     135.76672   129.73181
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  97.0      0.01031     135.42709   128.77814
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  241.0     0.00415     118.98128   244.89920
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  278.0     0.00360     118.89639   296.78326
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  359.0     0.002786    118.81155   327.60156
  344.0     0.002907    118.76915   328.03055
  330.0     0.003030    118.72676   317.64273
  328.0     0.003049    118.68441   298.50583
  275.0     0.00364     118.64205   273.83197
  268.0     0.00373     118.59972   246.86951
  217.0     0.00461     118.55740   220.30339
  165.0     0.00606     118.51512   196.06198
  174.0     0.00575     118.47282   175.30414
  177.0     0.00565     118.43057   158.49609
  149.0     0.00671     118.38832   145.55362
  134.0     0.00746     118.34608   136.02422
  144.0     0.00694     118.30387   129.27107
  131.0     0.00763     118.26167   124.62472
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  129.0     0.00775     118.17730   119.36523
  128.0     0.00781     118.13515   117.91238
  139.0     0.00719     118.09301   116.88107
  126.0     0.00794     118.05089   116.11375
  105.0     0.00952     118.00877   115.51347
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  111.0     0.00901     117.92462   114.60779
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  98.0      0.01020     117.33726   111.88757
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  128.0     0.00781     116.79462   111.33409
  107.0     0.00935     116.75298   111.35007
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  98.0      0.01020     116.37902   112.37331
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  138.0     0.00725     116.08907   123.84804
  150.0     0.00667     116.04771   129.34015
  130.0     0.00769     116.00636   136.64536
  150.0     0.00667     115.96503   145.89693
  150.0     0.00667     115.92372   156.99593
  159.0     0.00629     115.88242   169.53055
  232.0     0.00431     115.84115   182.72238
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  213.0     0.00469     115.75864   206.09006
  249.0     0.00402     115.71740   213.11412
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  256.0     0.00391     115.63497   211.72900
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  141.0     0.00709     115.34702   133.95351
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  115.0     0.00870     114.61006   108.66122
  111.0     0.00901     114.56928   108.54221
  97.0      0.01031     114.52852   108.43143
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  111.0     0.00901     114.20287   107.74293
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  126.0     0.00794     114.12160   107.60658
  117.0     0.00855     114.08101   107.54191
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  96.0      0.01042     113.87822   107.24573
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  88.0      0.01136     113.35283   106.64185
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  88.0      0.01136     113.27223   106.55447
  96.0      0.01042     113.23196   106.51147
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  79.0      0.01266     112.58968   105.87118
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  56.0      0.01786     47.17116    47.63445
  54.0      0.01852     47.16468    47.64227
  49.0      0.02041     47.15820    47.65195
  50.0      0.02000     47.15171    47.66381
  45.0      0.02222     47.14521    47.67818
  55.0      0.01818     47.13871    47.69545
  55.0      0.01818     47.13219    47.71602
  48.0      0.02083     47.12568    47.74039
  57.0      0.01754     47.11915    47.76901
  40.0      0.02500     47.11262    47.80243
  53.0      0.01887     47.10608    47.83380
  51.0      0.01961     47.09953    47.87810
  53.0      0.01887     47.09297    47.92914
  58.0      0.01724     47.08641    47.98707
  49.0      0.02041     47.07985    48.05236
  54.0      0.01852     47.07327    48.12535
  64.0      0.01562     47.06668    48.20638
  47.0      0.02128     47.06009    48.29561
  51.0      0.01961     47.05350    48.39307
  42.0      0.02381     47.04689    48.49864
  45.0      0.02222     47.04028    48.61201
  57.0      0.01754     47.03366    48.73266
  48.0      0.02083     47.02703    48.85983
  51.0      0.01961     47.02040    48.99254
  60.0      0.01667     47.01376    49.12951
  51.0      0.01961     47.00711    49.26920
  54.0      0.01852     47.00046    49.40976
  59.0      0.01695     46.99380    49.54906
  54.0      0.01852     46.98713    49.68461
  42.0      0.02381     46.98045    49.81372
  51.0      0.01961     46.97377    49.93339
  52.0      0.01923     46.96707    50.04057
  55.0      0.01818     46.96038    50.13220
  54.0      0.01852     46.95367    50.20546
  58.0      0.01724     46.94696    50.25802
  53.0      0.01887     46.94024    50.28821
  52.0      0.01923     46.93351    50.29531
  44.0      0.02273     46.92678    50.27948
  50.0      0.02000     46.92004    50.24191
  35.0      0.02857     46.91329    50.18458
  51.0      0.01961     46.90653    50.11010
  54.0      0.01852     46.89977    50.02153
  52.0      0.01923     46.89299    49.92208
  55.0      0.01818     46.88622    49.81496
  55.0      0.01818     46.87944    49.70329
  53.0      0.01887     46.87264    49.58993
  51.0      0.01961     46.86584    49.47751
  59.0      0.01695     46.85904    49.36846
  52.0      0.01923     46.85223    49.26490
  52.0      0.01923     46.84540    49.16874
  51.0      0.01961     46.83858    49.08175
  57.0      0.01754     46.83174    49.00552
  56.0      0.01786     46.82490    48.94151
  46.0      0.02174     46.81805    48.89118
  55.0      0.01818     46.81120    48.85590
  58.0      0.01724     46.80432    48.83712
  64.0      0.01562     46.79745    48.83634
  56.0      0.01786     46.79058    48.85525
  46.0      0.02174     46.78369    48.89565
  45.0      0.02222     46.77679    48.95964
  54.0      0.01852     46.76989    49.04955
  56.0      0.01786     46.76299    49.16806
  49.0      0.02041     46.75607    49.31808
  55.0      0.01818     46.74915    49.50293
  61.0      0.01639     46.74222    49.72618
  53.0      0.01887     46.73528    49.99170
  53.0      0.01887     46.72833    50.30352
  52.0      0.01923     46.72138    50.66584
  52.0      0.01923     46.71442    51.08282
  51.0      0.01961     46.70745    51.55852
  56.0      0.01786     46.70048    52.09674
  55.0      0.01818     46.69350    52.70075
  50.0      0.02000     46.68651    53.37326
  56.0      0.01786     46.67952    54.11609
  53.0      0.01887     46.67251    54.93001
  65.0      0.01538     46.66550    55.81457
  65.0      0.01538     46.65849    56.76782
  56.0      0.01786     46.65145    57.78619
  74.0      0.01351     46.64443    58.86425
  50.0      0.02000     46.63739    59.99455
  46.0      0.02174     46.63034    61.16749
  57.0      0.01754     46.62328    62.37108
  72.0      0.01389     46.61622    63.59087
  64.0      0.01562     46.60915    64.80974
  63.0      0.01587     46.60208    66.00801
  62.0      0.01613     46.59499    67.16344
  68.0      0.01471     46.58790    68.25154
  63.0      0.01587     46.58080    69.24624
  59.0      0.01695     46.57369    70.13004
  62.0      0.01613     46.56658    70.86527
  62.0      0.01613     46.55946    71.42468
  70.0      0.01429     46.55233    71.79576
  61.0      0.01639     46.54519    71.96540
  66.0      0.01515     46.53806    71.92773
  77.0      0.01299     46.53090    71.69033
  72.0      0.01389     46.52374    71.25021
  65.0      0.01538     46.51658    70.62874
  62.0      0.01613     46.50941    69.84629
  81.0      0.01235     46.50223    68.92658
  70.0      0.01429     46.49504    67.89523
  66.0      0.01515     46.48785    66.77806
  69.0      0.01449     46.48064    65.60019
  58.0      0.01724     46.47343    64.38512
  59.0      0.01695     46.46622    63.15419
  53.0      0.01887     46.45899    61.92626
  47.0      0.02128     46.45176    60.71764
  44.0      0.02273     46.44452    59.54216
  49.0      0.02041     46.43728    58.41115
  56.0      0.01786     46.43002    57.33365
  54.0      0.01852     46.42276    56.31653
  55.0      0.01818     46.41549    55.36467
  63.0      0.01587     46.40821    54.48111
  49.0      0.02041     46.40093    53.66731
  51.0      0.01961     46.39363    52.92327
  61.0      0.01639     46.38634    52.24776
  48.0      0.02083     46.37903    51.63853
  46.0      0.02174     46.37172    51.09250
  52.0      0.01923     46.36440    50.60597
  43.0      0.02326     46.35707    50.17480
  68.0      0.01471     46.34973    49.79455
  53.0      0.01887     46.34239    49.46068
  62.0      0.01613     46.33504    49.16860
  62.0      0.01613     46.32769    48.91388
  58.0      0.01724     46.32032    48.69223
  54.0      0.01852     46.31294    48.49335
  57.0      0.01754     46.30556    48.32622
  61.0      0.01639     46.29818    48.18108
  53.0      0.01887     46.29078    48.05487
  61.0      0.01639     46.28338    47.94494
  62.0      0.01613     46.27596    47.84887
  56.0      0.01786     46.26855    47.76462
  47.0      0.02128     46.26112    47.69041
  52.0      0.01923     46.25369    47.62473
  47.0      0.02128     46.24625    47.56627
  54.0      0.01852     46.23880    47.51399
  61.0      0.01639     46.23133    47.46700
  68.0      0.01471     46.22388    47.42453
  63.0      0.01587     46.21641    47.38598
  53.0      0.01887     46.20892    47.35088
  47.0      0.02128     46.20145    47.31879
  69.0      0.01449     46.19395    47.28940
  43.0      0.02326     46.18645    47.26241
  51.0      0.01961     46.17894    47.23762
  45.0      0.02222     46.17143    47.21488
  54.0      0.01852     46.16390    47.19400
  71.0      0.01408     46.15637    47.17490
  55.0      0.01818     46.14884    47.15747
  51.0      0.01961     46.14129    47.14164
  67.0      0.01493     46.13374    47.12735
  55.0      0.01818     46.12617    47.12700
  50.0      0.02000     46.11861    47.11575
  45.0      0.02222     46.11103    47.10596
  51.0      0.01961     46.10345    47.09760
  44.0      0.02273     46.09586    47.09067
  51.0      0.01961     46.08826    47.08732
  57.0      0.01754     46.08065    47.08331
  55.0      0.01818     46.07303    47.08077
  54.0      0.01852     46.06542    47.07977
  48.0      0.02083     46.05779    47.08034
  59.0      0.01695     46.05014    47.08258
  71.0      0.01408     46.04250    47.08655
  48.0      0.02083     46.03485    47.09239
  53.0      0.01887     46.02719    47.10020
  54.0      0.01852     46.01953    47.11021
  51.0      0.01961     46.01185    47.12263
  52.0      0.01923     46.00417    47.13771
  67.0      0.01493     45.99648    47.15580
  57.0      0.01754     45.98878    47.17728
  41.0      0.02439     45.98109    47.20271
  51.0      0.01961     45.97337    47.23263
  57.0      0.01754     45.96565    47.26780
  56.0      0.01786     45.95793    47.30911
  58.0      0.01724     45.95019    47.35755
  44.0      0.02273     45.94245    47.41439
  47.0      0.02128     45.93469    47.48106
  51.0      0.01961     45.92693    47.55921
  59.0      0.01695     45.91917    47.65078
  49.0      0.02041     45.91140    47.75796
  45.0      0.02222     45.90362    47.88318
  57.0      0.01754     45.89583    48.02923
  56.0      0.01786     45.88803    48.19909
  50.0      0.02000     45.88023    48.39096
  45.0      0.02222     45.87243    48.61856
  55.0      0.01818     45.86460    48.88046
  58.0      0.01724     45.85677    49.18043
  70.0      0.01429     45.84893    49.52239
  53.0      0.01887     45.84110    49.91012
  51.0      0.01961     45.83325    50.34726
  51.0      0.01961     45.82539    50.83720
  56.0      0.01786     45.81753    51.38291
  49.0      0.02041     45.80965    51.98673
  55.0      0.01818     45.80177    52.65032
  60.0      0.01667     45.79388    53.37446
  59.0      0.01695     45.78599    54.15888
  55.0      0.01818     45.77808    55.00202
  55.0      0.01818     45.77017    55.90110
  50.0      0.02000     45.76226    56.85171
  47.0      0.02128     45.75433    57.84788
  57.0      0.01754     45.74640    58.88177
  58.0      0.01724     45.73845    59.94375
  49.0      0.02041     45.73051    61.02209
  63.0      0.01587     45.72255    62.10301
  53.0      0.01887     45.71458    63.17060
  69.0      0.01449     45.70662    64.20691
  66.0      0.01515     45.69863    65.19217
  75.0      0.01333     45.69064    66.10510
  63.0      0.01587     45.68264    66.92384
  70.0      0.01429     45.67464    67.62658
  71.0      0.01408     45.66663    68.19299
  75.0      0.01333     45.65861    68.60534
  69.0      0.01449     45.65059    68.85001
  69.0      0.01449     45.64256    68.91856
  54.0      0.01852     45.63451    68.80827
  74.0      0.01351     45.62646    68.52265
  68.0      0.01471     45.61841    68.07099
  72.0      0.01389     45.61034    67.46750
  67.0      0.01493     45.60227    66.73026
  70.0      0.01429     45.59418    65.87986
  65.0      0.01538     45.58610    64.93812
  79.0      0.01266     45.57800    63.92690
  61.0      0.01639     45.56990    62.86723
  60.0      0.01667     45.56179    61.77868
  74.0      0.01351     45.55367    60.67890
  54.0      0.01852     45.54554    59.58353
  63.0      0.01587     45.53740    58.50607
  63.0      0.01587     45.52927    57.45794
  59.0      0.01695     45.52111    56.44857
  63.0      0.01587     45.51296    55.48554
  47.0      0.02128     45.50480    54.57460
  68.0      0.01471     45.49662    53.71991
  55.0      0.01818     45.48844    52.92414
  61.0      0.01639     45.48025    52.18862
  55.0      0.01818     45.47205    51.51351
  51.0      0.01961     45.46385    50.89788
  41.0      0.02439     45.45564    50.34000
  58.0      0.01724     45.44741    49.83739
  45.0      0.02222     45.43918    49.38710
  55.0      0.01818     45.43095    48.98561
  46.0      0.02174     45.42270    48.62935
  46.0      0.02174     45.41446    48.31443
  68.0      0.01471     45.40620    48.03700
  42.0      0.02381     45.39793    47.79328
  65.0      0.01538     45.38966    47.57956
  53.0      0.01887     45.38138    47.39241
  50.0      0.02000     45.37309    47.22855
  50.0      0.02000     45.36479    47.08499
  59.0      0.01695     45.35648    46.95902
  56.0      0.01786     45.34817    46.84821
  56.0      0.01786     45.33984    46.75040
  48.0      0.02083     45.33151    46.66370
  50.0      0.02000     45.32318    46.58644
  48.0      0.02083     45.31483    46.51720
  56.0      0.01786     45.30648    46.45480
  63.0      0.01587     45.29813    46.39820
  61.0      0.01639     45.28975    46.34651
  57.0      0.01754     45.28137    46.29900
  64.0      0.01562     45.27299    46.25508
  50.0      0.02000     45.26460    46.21426
  54.0      0.01852     45.25620    46.17609
  55.0      0.01818     45.24778    46.14025
  50.0      0.02000     45.23938    46.10647
  45.0      0.02222     45.23095    46.07448
  47.0      0.02128     45.22252    46.04411
  49.0      0.02041     45.21408    46.01519
  47.0      0.02128     45.20564    45.98757
  39.0      0.02564     45.19718    45.96116
  59.0      0.01695     45.18872    45.93584
  53.0      0.01887     45.18024    45.91153
  52.0      0.01923     45.17177    45.88816
  44.0      0.02273     45.16328    45.86569
  48.0      0.02083     45.15479    45.84402
  45.0      0.02222     45.14629    45.82314
  50.0      0.02000     45.13777    45.80298
  47.0      0.02128     45.12925    45.78352
  43.0      0.02326     45.12072    45.76470
  45.0      0.02222     45.11219    45.74651
  47.0      0.02128     45.10365    45.72890
  59.0      0.01695     45.09510    45.71187
  54.0      0.01852     45.08655    45.69535
  38.0      0.02632     45.07798    45.67938
  46.0      0.02174     45.06940    45.66389
  57.0      0.01754     45.06082    45.64886
  47.0      0.02128     45.05224    45.63431
  46.0      0.02174     45.04364    45.62019
  50.0      0.02000     45.03503    45.60651
  59.0      0.01695     45.02641    45.59322
  60.0      0.01667     45.01780    45.58034
  58.0      0.01724     45.00917    45.56785
  60.0      0.01667     45.00053    45.55572
  69.0      0.01449     44.99189    45.54399
  51.0      0.01961     44.98323    45.53258
  55.0      0.01818     44.97458    45.52155
  39.0      0.02564     44.96590    45.51086
  53.0     .            .           .
_pd_meas_number_of_points              12000
_pd_proc_number_of_points              12000

loop_
      _refln_index_h
      _refln_index_k
      _refln_index_l
      _refln_observed_status
      _refln_F_squared_meas
      _refln_F_squared_calc
      _refln_phase_calc
      _refln_d_spacing
      _gsas_i100_meas
   0   1   0 o  212.065    215.631    180.00   8.31740   9.19
   0   1   1 o  347.643    275.744     0.00    5.25933  11.19
   1   1   0 o  43.655      9.411     180.00   4.80205   0.67
   0   2   0 o  442.462    104.898    180.00   4.15870   4.79
   1   1   1 o  385.876    222.215     0.00    3.92042   7.06
   0   2   1 o  438.382    456.679     0.00    3.54623   6.59
   0   0   2 o  11940.381  12685.696  180.00   3.39442  24.49
   2   1   0 o  -1.015      0.537      0.00    3.14368   0.04
   1   2   0 o  1432.826   1777.934   180.00   3.14368   9.07
   0   1   2 o  33.991     49.497     180.00   3.14278   0.55
   1   2   1 o  8506.676   8787.103   180.00   2.85268  83.25
   2   1   1 o  4094.783   4230.420   180.00   2.85268  40.27
   0   3   0 o  21112.566  21567.053   0.00    2.77247 100.00
   1   1   2 o  9064.255   9260.278    0.00    2.77185  78.22
   0   2   2 o  2312.844   1933.824   180.00   2.62966  17.21
   0   3   1 o  1031.514   699.316     0.00    2.56668   7.77
   2   2   0 o  305.239    274.139     0.00    2.40103   1.10
   1   3   0 o  624.547    588.765    180.00   2.30683   1.88
   3   1   0 o  8675.260   8174.505    0.00    2.30683  26.30
   1   2   2 o  331.188    311.994    180.00   2.30647   1.78
   2   1   2 o  1573.394   1478.371    0.00    2.30647   8.83
   2   2   1 o  142.561    71.258     180.00   2.26363   0.84
   1   3   1 o  231.304    201.032    180.00   2.18418   1.16
   3   1   1 o  1779.154   1525.531    0.00    2.18418   9.75
   0   1   3 o  47.342     41.125      0.00    2.18357   0.21
   0   3   2 o  1335.761   972.577     0.00    2.14725   6.43
   0   4   0 o  993.425    608.991     0.00    2.07935   2.52
   1   1   3 o  2455.229   1709.035    0.00    2.04704  10.01
   0   4   1 o  188.038    129.143     0.00    1.98818   0.86
   0   2   3 o  1044.237   735.341     0.00    1.98772   3.96
   2   2   2 o  11522.282  10984.055   0.00    1.96021  47.56
   2   3   0 o  129.695    118.103     0.00    1.90814   0.28
   3   2   0 o  3556.540   3262.564   180.00   1.90814   7.14
   3   1   2 o  1113.355   1022.812   180.00   1.90794   4.27
   1   3   2 o  1816.667   1668.678   180.00   1.90794   6.98
   2   3   1 o  2723.017   2520.532    0.00    1.83696  10.08
   3   2   1 o  3952.419   3657.638    0.00    1.83696  14.67
   1   2   3 o  6594.874   6111.974    0.00    1.83660  22.22
   2   1   3 o  3356.271   3109.227    0.00    1.83660  11.37
   4   1   0 o  3589.516   3443.218    0.00    1.81501   6.70
   1   4   0 o  7128.368   6845.784    0.00    1.81501  12.94
   0   4   2 o  2813.281   2829.939   180.00   1.77311   9.50
   4   1   1 o   3.514      5.228      0.00    1.75342   0.01
   1   4   1 o   1.825      2.505      0.00    1.75342   0.01
   0   3   3 o  432.061    638.500    180.00   1.75311   1.31
   0   0   4 o  25742.559  31428.004   0.00    1.69721  11.55
   0   5   0 o  32.734     37.316      0.00    1.66348   0.07
   3   2   2 o  63.590     70.215      0.00    1.66335   0.19
   2   3   2 o  1731.725   1907.330   180.00   1.66335   4.98
   0   1   4 o  532.037    582.158    180.00   1.66294   1.34
   2   2   3 o  73.077     117.916    180.00   1.64680   0.18
   0   5   1 o  1030.471   1037.036    0.00    1.61568   2.75
   1   3   3 o  1514.288   1530.901   180.00   1.61544   3.83
   3   1   3 o  990.416    1001.627   180.00   1.61544   2.58
   3   3   0 o  1469.198   1131.245    0.00    1.60068   2.01
   4   1   2 o  454.756    347.193     0.00    1.60056   1.23
   1   4   2 o  805.037    614.111     0.00    1.60056   2.17
   1   1   4 o  34.139     26.476      0.00    1.60021   0.08
   2   4   0 o   1.136      4.608     180.00   1.57184   0.02
   4   2   0 o  2386.045   2971.995   180.00   1.57184   3.16
   0   2   4 o  49.398     69.344     180.00   1.57139   0.14
   3   3   1 o  939.441    1299.420    0.00    1.55796   2.47
   4   2   1 o  644.230    810.904    180.00   1.53133   1.65
   2   4   1 o  625.933    780.968    180.00   1.53133   1.53
   0   4   3 o  -0.226      0.043     180.00   1.53112   0.00
   1   5   0 o  1094.266   1141.382   180.00   1.49385   1.31
   5   1   0 o  20.871     21.958      0.00    1.49385   0.03
   0   5   2 o  2455.048   2547.525   180.00   1.49375   5.61
   2   1   4 o  1604.175   1638.717   180.00   1.49346   3.28
   1   2   4 o  640.626    655.329    180.00   1.49346   1.39
   5   1   1 o  704.388    708.238    180.00   1.45895   1.60
   1   5   1 o  3948.544   3969.611   180.00   1.45895   8.75
   3   2   3 o  186.174    186.544    180.00   1.45877   0.46
   2   3   3 o  2252.676   2256.451   180.00   1.45877   4.66
   3   3   2 o  1550.743   1346.817    0.00    1.44779   3.36
   0   3   4 o  4032.905   3506.058    0.00    1.44752   7.93
   2   4   2 o  1317.565   1542.314    0.00    1.42634   2.66
   4   2   2 o  546.181    642.371     0.00    1.42634   1.14
   1   4   3 o   1.348     31.439     180.00   1.41586   0.00
   4   1   3 o   3.236     349.593    180.00   1.41586   0.04
   0   6   0 o -43.418     476.427     0.00    1.38623   0.00
   2   2   4 o  -1.233     17.549     180.00   1.38592   0.00
   3   4   0 o  179.568    226.889    180.00   1.36737   0.17
   4   3   0 o  858.352    1096.838    0.00    1.36737   0.84
   1   5   2 o  1331.997   1704.064    0.00    1.36730   2.50
   5   1   2 o  54.299     69.238     180.00   1.36730   0.10
   1   3   4 o  33.383     43.943     180.00   1.36707   0.06
   3   1   4 o  50.553     64.056      0.00    1.36707   0.08
   0   6   1 o  -7.909     32.621      0.00    1.35821   0.00
   3   4   1 o  1485.297   1540.467    0.00    1.34045   2.69
   4   3   1 o  141.475    146.625    180.00   1.34045   0.25
   0   5   3 o  121.031    126.023     0.00    1.34031   0.20
   0   1   5 o  88.623     91.865      0.00    1.34003   0.14
   5   2   0 o  1961.496   2158.685    0.00    1.33185   1.76
   2   5   0 o  3968.197   4369.481    0.00    1.33185   3.59
   0   4   4 o  181.792    113.700     0.00    1.31483   0.30
   5   2   1 o  123.540    93.718     180.00   1.30694   0.23
   2   5   1 o  1090.124   840.501    180.00   1.30694   1.88
   3   3   3 o  54.102     38.674     180.00   1.30681   0.11
   1   1   5 o  241.524    186.307     0.00    1.30655   0.35
   2   4   3 o  604.865    573.439     0.00    1.29097   0.96
   4   2   3 o  2044.787   1938.136    0.00    1.29097   3.27
   0   2   5 o  329.375    312.736     0.00    1.29072   0.47
   0   6   2 o  1566.040   1133.739    0.00    1.28334   2.63
   6   1   0 o  546.610    491.566    180.00   1.26839   0.46
   1   6   0 o  925.357    835.642    180.00   1.26839   0.74
   3   4   2 o   7.953      6.437     180.00   1.26833   0.03
   4   3   2 o  3226.971   2925.809   180.00   1.26833   5.12
   2   3   4 o  32.140     29.320      0.00    1.26815   0.05
   3   2   4 o  1290.136   1186.687   180.00   1.26815   1.94
   6   1   1 o  546.618    435.841    180.00   1.24682   0.84
   1   6   1 o  173.199    136.780    180.00   1.24682   0.28
   5   1   3 o  161.927    123.646     0.00    1.24670   0.27
   1   5   3 o  3134.939   2474.336    0.00    1.24670   4.72
   1   2   5 o  2540.977   1990.285   180.00   1.24648   3.50
   2   1   5 o  1145.006   895.177    180.00   1.24648   1.59
   2   5   2 o  760.346    672.334     0.00    1.23983   1.21
   5   2   2 o  5671.181   5042.194    0.00    1.23983   8.63
   4   1   4 o  1746.090   1543.162    0.00    1.23966   2.54
   1   4   4 o  1765.212   1562.521    0.00    1.23966   2.54
   0   3   5 o  661.060    111.925     0.00    1.21939   0.83
   4   4   0 o  6126.394   3470.041    0.00    1.20051   4.50
   3   5   0 o   2.284      1.797     180.00   1.18820   0.00
   5   3   0 o  1205.915   887.171     0.00    1.18820   0.87
   0   7   0 o  76.724     55.241      0.00    1.18820   0.06
   1   6   2 o   0.262      0.200     180.00   1.18815   0.00
   6   1   2 o  1016.254   755.742     0.00    1.18815   1.41
   0   5   4 o  151.952    112.435     0.00    1.18800   0.21
   4   4   1 o  1227.770   910.991    180.00   1.18217   1.70
   0   6   3 o  602.656    445.793    180.00   1.18208   0.82
   2   2   5 o  117.584    87.166     180.00   1.18188   0.15
   3   5   1 o  72.018     53.850     180.00   1.17041   0.10
   5   3   1 o  76.433     57.356      0.00    1.17041   0.10
   0   7   1 o   2.121      1.316      0.00    1.17041   0.00
   3   4   3 o  3271.310   2452.967   180.00   1.17032   4.32
   4   3   3 o  17.558     13.330     180.00   1.17032   0.02
   3   1   5 o  585.843    433.564     0.00    1.17013   0.73
   1   3   5 o  246.735    186.626    180.00   1.17013   0.29
   3   3   4 o  898.838    462.080     0.00    1.16448   1.14
   2   6   0 o  96.267     70.407     180.00   1.15342   0.06
   6   2   0 o  208.389    147.002    180.00   1.15342   0.15
   2   4   4 o  1949.759   1430.560   180.00   1.15324   2.48
   4   2   4 o  2358.396   1728.279   180.00   1.15324   3.01
   5   2   3 o  113.461    60.367      0.00    1.14781   0.15
   2   5   3 o  1716.233   957.439     0.00    1.14781   2.21
   6   2   1 o   1.904      0.343      0.00    1.13712   0.00
   2   6   1 o  370.256    162.681     0.00    1.13712   0.48
   0   4   5 o  201.439    86.865      0.00    1.13686   0.24
   4   4   2 o  249.583    134.943    180.00   1.13181   0.32
   0   0   6 o  12683.575  7353.379   180.00   1.13147   2.34
   0   7   2 o  1476.563   1131.784   180.00   1.12148   1.92
   5   3   2 o  2352.396   1798.966   180.00   1.12148   3.07
   3   5   2 o  723.806    555.718    180.00   1.12148   0.93
   5   1   4 o  158.129    119.096    180.00   1.12135   0.21
   1   5   4 o  2622.944   2017.365   180.00   1.12135   3.24
   0   1   6 o  189.495    143.267    180.00   1.12115   0.23
   6   1   3 o  492.474    407.915     0.00    1.10644   0.61
   1   6   3 o  42.873     35.334     180.00   1.10644   0.05
   2   3   5 o  731.183    599.088     0.00    1.10628   0.87
   3   2   5 o  2003.722   1645.467    0.00    1.10628   2.35
   7   1   0 o  3359.765   2385.809    0.00    1.10167   2.21
   1   7   0 o  1931.684   1375.666    0.00    1.10167   1.26
   1   1   6 o  3570.546   2640.519    0.00    1.10132   3.97
   2   6   2 o  1025.607   418.560    180.00   1.09209   1.25
   6   2   2 o  218.506    86.619      0.00    1.09209   0.27
   0   2   6 o  342.101    139.484    180.00   1.09179   0.37
   7   1   1 o  279.905    62.018      0.00    1.08744   0.34
   1   7   1 o  190.390    39.184     180.00   1.08744   0.24
   1   4   5 o   1.271      0.170     180.00   1.08722   0.00
   4   1   5 o  10.710      2.603     180.00   1.08722   0.01
   0   6   4 o  987.036    253.439     0.00    1.07363   1.12
   5   4   0 o  79.395     36.538     180.00   1.06493   0.05
   4   5   0 o  402.179    189.598     0.00    1.06493   0.24
   3   4   4 o  609.981    278.553    180.00   1.06479   0.70
   4   3   4 o  919.672    419.677     0.00    1.06479   1.05
   2   1   6 o  333.873    148.956    180.00   1.06462   0.35
   1   2   6 o   7.400      3.208      0.00    1.06462   0.01
   4   4   3 o  45.827      2.373      0.00    1.06052   0.05
   4   5   1 o  243.842    196.213    180.00   1.05207   0.31
   5   4   1 o  582.283    471.692     0.00    1.05207   0.71
   3   5   3 o  252.364    206.669     0.00    1.05200   0.30
   5   3   3 o  33.646     27.448     180.00   1.05200   0.04
   0   7   3 o  481.869    393.967    180.00   1.05200   0.57
   0   5   5 o  729.279    612.821     0.00    1.05187   0.80
   6   3   0 o  66.911     48.744     180.00   1.04789   0.04
   3   6   0 o  22.549     16.346     180.00   1.04789   0.01
   7   1   2 o  72.961     52.214     180.00   1.04786   0.09
   1   7   2 o  1203.520   860.327     0.00    1.04786   1.46
   5   2   4 o   1.390      0.351      0.00    1.04776   0.00
   2   5   4 o  1157.418   824.635     0.00    1.04776   1.34
   0   3   6 o  65.831     46.272     180.00   1.04759   0.07
   0   8   0 o  1923.908   2099.428    0.00    1.03968   1.22
   6   3   1 o  386.137    401.090     0.00    1.03563   0.49
   3   6   1 o  1881.074   1953.849    0.00    1.03563   2.37
   3   3   5 o  646.403    659.272     0.00    1.03544   0.74
   0   8   1 o   0.255      0.178     180.00   1.02769   0.00
   6   2   3 o   0.457      0.202      0.00    1.02763   0.00
   2   6   3 o  180.843    132.784     0.00    1.02763   0.21
   4   2   5 o  251.413    180.461    180.00   1.02750   0.29
   2   4   5 o  309.480    225.600    180.00   1.02750   0.34
   2   2   6 o  1931.220   1550.723    0.00    1.02352   2.11
   6   1   4 o  910.017    1119.731   180.00   1.01601   1.10
   1   6   4 o  317.672    391.720    180.00   1.01601   0.39
   3   1   6 o  1350.009   1689.533   180.00   1.01586   1.47
   1   3   6 o  28.286     38.255     180.00   1.01586   0.04
   7   2   0 o  368.328    451.618    180.00   1.01613   0.24
   2   7   0 o  127.251    157.392    180.00   1.01613   0.09
   4   5   2 o   0.413      0.778      0.00    1.01610   0.00
   5   4   2 o  15.023     18.801     180.00   1.01610   0.02
   7   2   1 o  106.720    126.756     0.00    1.00494   0.14
   2   7   1 o  188.603    224.216     0.00    1.00494   0.26
   5   1   5 o  276.374    323.177    180.00   1.00476   0.33
   1   5   5 o  1227.023   1430.241   180.00   1.00476   1.45
   6   3   2 o  1335.133   1492.683    0.00    1.00127   1.71
   3   6   2 o  1938.020   2164.069    0.00    1.00127   2.46
   0   8   2 o  1704.977   1753.314   180.00   0.99409   2.16
   0   4   6 o  559.277    580.361    180.00   0.99386   0.66
   1   7   3 o   4.882      8.121      0.00    0.99052   0.01
   7   1   3 o  462.723    677.872    180.00   0.99052   0.56
   4   4   4 o  1323.987   2025.834    0.00    0.98011   1.73
   1   8   0 o  315.664    551.223     0.00    0.97348   0.20
   8   1   0 o  90.540     156.576    180.00   0.97348   0.06
   2   7   2 o  15.121     27.836      0.00    0.97345   0.02
   7   2   2 o   4.508      9.665      0.00    0.97345   0.01
   0   7   4 o  30.952     52.189      0.00    0.97337   0.04
   3   5   4 o  -0.028      0.119     180.00   0.97337   0.00
   5   3   4 o  168.785    287.827     0.00    0.97337   0.22
   3   2   6 o  56.709     90.548      0.00    0.97324   0.06
   2   3   6 o  209.535    347.124    180.00   0.97324   0.25
   0   6   5 o  -0.977      0.154      0.00    0.97000   0.00
   1   8   1 o  135.143    203.993    180.00   0.96362   0.18
   8   1   1 o  78.219     115.504    180.00   0.96362   0.10
   5   4   3 o  65.159     97.248     180.00   0.96357   0.08
   4   5   3 o  73.909     111.691     0.00    0.96357   0.10
   4   3   5 o  66.327     96.800     180.00   0.96347   0.08
   3   4   5 o  241.074    357.039     0.00    0.96347   0.29
   0   1   7 o   4.943      7.876     180.00   0.96331   0.01
   5   5   0 o  203.390    1021.878    0.00    0.96041   0.17
   1   4   6 o   4.988     57.329      0.00    0.96018   0.02
   4   1   6 o  38.251     218.534     0.00    0.96018   0.06
   6   4   0 o  34.370     210.059    180.00   0.95407   0.03
   4   6   0 o  22.224     117.940     0.00    0.95407   0.02
   2   6   4 o  -0.878     10.347     180.00   0.95397   0.00
   6   2   4 o  68.991     410.602    180.00   0.95397   0.14
   5   5   1 o  337.574    618.183    180.00   0.95094   0.47
   3   6   3 o  437.044    815.441    180.00   0.95089   0.61
   6   3   3 o  12.135     23.253      0.00    0.95089   0.02
   5   2   5 o  17.009     35.682     180.00   0.95079   0.03
   2   5   5 o  132.927    255.439    180.00   0.95079   0.18
   1   1   7 o   6.774     16.856      0.00    0.95064   0.01
   6   4   1 o  -0.369      1.468      0.00    0.94479   0.00
   4   6   1 o  -0.722     14.278      0.00    0.94479   0.00
   0   8   3 o  -2.323     41.210      0.00    0.94474   0.00
   0   2   7 o   0.043      1.067      0.00    0.94449   0.00
   3   7   0 o  331.103    314.001    180.00   0.93578   0.22
   7   3   0 o  70.279     66.614      0.00    0.93578   0.05
   1   8   2 o   0.225      0.052      0.00    0.93576   0.00
   8   1   2 o  56.893     53.552     180.00   0.93576   0.08
   0   5   6 o  318.600    292.176    180.00   0.93557   0.40
   3   7   1 o  26.139     42.640      0.00    0.92702   0.05
   7   3   1 o  51.971     79.923      0.00    0.92702   0.08
   7   2   3 o  222.333    326.632    180.00   0.92697   0.30
   2   7   3 o  83.515     127.329    180.00   0.92697   0.13
   6   1   5 o  101.546    146.492    180.00   0.92688   0.13
   1   6   5 o  80.081     116.115    180.00   0.92688   0.10
   2   1   7 o  309.677    453.724     0.00    0.92674   0.39
   1   2   7 o  562.342    819.352     0.00    0.92674   0.69
   0   9   0 o  151.614    259.455     0.00    0.92416   0.12
   5   5   2 o  661.393    1108.969    0.00    0.92413   0.95
   1   7   4 o  131.606    230.475     0.00    0.92406   0.20
   7   1   4 o  845.560    1423.172    0.00    0.92406   1.19
   3   3   6 o  301.039    510.306     0.00    0.92395   0.40
   4   6   2 o  -0.466      4.182     180.00   0.91848   0.00
   6   4   2 o   2.635     10.504     180.00   0.91848   0.00
   2   4   6 o  16.586     54.922     180.00   0.91830   0.02
   4   2   6 o  46.781     171.841     0.00    0.91830   0.07
   0   9   1 o  96.331     251.117     0.00    0.91571   0.16
   0   3   7 o  35.129     65.839     180.00   0.91544   0.04
   8   2   0 o  798.412    550.763     0.00    0.90750   0.54
   2   8   0 o  706.570    478.518     0.00    0.90750   0.50
   3   7   2 o  22.659     15.314     180.00   0.90213   0.03
   7   3   2 o  35.744     22.126     180.00   0.90213   0.05
   4   5   4 o  111.077    70.382     180.00   0.90206   0.15
   5   4   4 o  157.596    100.717    180.00   0.90206   0.21
   5   1   6 o  240.471    150.629    180.00   0.90196   0.30
   1   5   6 o  57.485     35.395      0.00    0.90196   0.07
   8   2   1 o  193.611    181.983     0.00    0.89950   0.27
   2   8   1 o   6.709      6.309      0.00    0.89950   0.01
   4   4   5 o  596.454    583.982    180.00   0.89937   0.77
   2   2   7 o   0.728      0.730      0.00    0.89925   0.00
   1   8   3 o  278.777    144.154     0.00    0.89425   0.38
   8   1   3 o   0.306      0.129     180.00   0.89425   0.00
   3   5   5 o   8.789      4.554     180.00   0.89416   0.01
   0   7   5 o  30.229     16.824     180.00   0.89416   0.04
   5   3   5 o  39.590     21.040      0.00    0.89416   0.05
   3   1   7 o  371.408    200.337    180.00   0.89404   0.46
   1   3   7 o  34.207     18.284     180.00   0.89404   0.04
   0   9   2 o  1113.256   622.095     0.00    0.89170   1.58
   3   6   4 o  53.943     29.733     180.00   0.89164   0.07
   6   3   4 o   5.726      3.017     180.00   0.89164   0.01
   0   8   4 o  1240.135   531.846     0.00    0.88656   1.70
   5   5   3 o  955.996    412.874     0.00    0.88408   1.35
   4   6   3 o  77.421     27.268     180.00   0.87913   0.11
   6   4   3 o   0.103      0.002     180.00   0.87913   0.00
   6   2   5 o   4.697      1.245      0.00    0.87905   0.01
   2   6   5 o  494.976    177.822     0.00    0.87905   0.67
   0   4   7 o  43.378     14.866     180.00   0.87893   0.06
   8   2   2 o  1652.193   1133.031    0.00    0.87671   2.50
   2   8   2 o  308.150    210.296     0.00    0.87671   0.47
   0   6   6 o  860.164    577.813     0.00    0.87655   1.20
   1   9   0 o  208.661    122.403    180.00   0.87190   0.16
   5   6   0 o  27.181     15.873     180.00   0.87190   0.02
   6   5   0 o  1247.564   742.673    180.00   0.87190   0.95
   9   1   0 o  379.937    225.080    180.00   0.87190   0.29
   7   2   4 o  501.246    290.267    180.00   0.87182   0.76
   2   7   4 o  447.590    259.853    180.00   0.87182   0.67
   3   4   6 o  24.855     11.859     180.00   0.87173   0.04
   4   3   6 o  1172.838   676.369    180.00   0.87173   1.65
_reflns_number_total                   318
_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                    7
_reflns_d_resolution_high              0.872
_reflns_d_resolution_low               8.317
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
