data_APS-26A_publ

_pd_block_id
  2010-01-22T09:57|APS-26A|Matthias_Gottschalk|STOE_Stadi_P

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2010-01-22T09:57
_audit_author_name                     "Matthias Gottschalk"
_audit_update_record
; 2010-01-22T09:57  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                0.06
_refine_ls_shift/su_mean               0.00
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           43
_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                         9.64261(5)
_cell_length_b                         9.64261
_cell_length_c                         6.76955(6)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           545.104(5)
_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       0.0025(5)    1.0        Uiso   0.0200(6)     4
Ca
Ca2     0.00478(28)  0.25900(23)  0.25         1.0        Uani   0.01844       6
P 
P1      0.37502(33)  0.40709(35)  0.25         1.0        Uiso   0.0180(7)     6
O 
O1      0.4936(6)    0.3446(7)    0.25         1.0        Uiso   0.0180(18)    6
O 
O2      0.4634(6)    0.5918(6)    0.25         1.0        Uiso   0.0119(17)    6
O 
O3      0.2650(4)    0.3523(4)    0.0652(5)    1.0        Uiso   0.0135(13)   12
Cl
Cl1     0.0          0.0          0.4479(22)   0.457(25)  Uani   0.02374       4
Cl
Cl2     0.0          0.0          0.342(23)    0.043(25)  Uiso   0.025         4

loop_ _atom_site_aniso_label
      _atom_site_aniso_U_11
      _atom_site_aniso_U_12
      _atom_site_aniso_U_13
      _atom_site_aniso_U_22
      _atom_site_aniso_U_23
      _atom_site_aniso_U_33
Ca2     0.0215(14)  0.0102(13)  0.0         0.0180(14)  0.0         0.0163(14)
Cl1     0.0276(21)  0.0138(11)  0.0         0.0276(21)  0.0         0.016(21) 
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ca5 Cl1.00 O12 P3"
_chemical_formula_weight               520.76
_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               3.419(7)  .     -2_664  N
  Ca1       Ca1               3.350(7)  .     -2_665  N
  Ca1       Ca2             4.0352(25)  .      1_655  N
  Ca1       Ca2             3.9943(22)  .      2_654  N
  Ca1       Ca2             4.0361(25)  .      3_665  N
  Ca1       Ca2             3.9949(22)  .      4_664  N
  Ca1       Ca2             4.0358(25)  .      5_555  N
  Ca1       Ca2             3.9952(22)  .      6_554  N
  Ca1       P1              3.6365(27)  .      1_555  N
  Ca1       P1              3.2176(26)  .      2_654  N
  Ca1       P1              3.6357(27)  .      3_655  N
  Ca1       P1              3.2184(26)  .      4_664  N
  Ca1       P1              3.6360(27)  .      5_665  N
  Ca1       P1              3.2179(26)  .      6_554  N
  Ca1       O1                2.405(4)  .      1_555  N
  Ca1       O1                2.405(4)  .      3_655  N
  Ca1       O1                2.405(4)  .      5_665  N
  Ca1       O2                2.433(4)  .      2_654  N
  Ca1       O2                2.434(4)  .      4_664  N
  Ca1       O2                2.433(4)  .      6_554  N
  Ca1       O3                2.800(4)  .     -1_665  N
  Ca1       O3                2.799(4)  .     -3_555  N
  Ca1       O3                2.799(4)  .     -5_655  N
  Ca2       Ca1             4.0352(25)  .      1_455  N
  Ca2       Ca1             3.9952(22)  .      2_555  N
  Ca2       Ca1             3.9949(22)  .     -1_665  N
  Ca2       Ca1             4.0361(25)  .     -2_565  N
  Ca2       Ca2             4.1929(11)  .      2_554  N
  Ca2       Ca2             4.1929(11)  .      2_555  N
  Ca2       Ca2             4.2863(32)  .      3_555  N
  Ca2       Ca2             4.2863(32)  .      5_555  N
  Ca2       Ca2             4.1929(11)  .      6_554  N
  Ca2       Ca2             4.1929(11)  .      6_555  N
  Ca2       P1                3.112(4)  .      1_555  N
  Ca2       P1              3.6376(10)  .      2_554  N
  Ca2       P1              3.6376(10)  .      2_555  N
  Ca2       P1              3.5360(35)  .      3_555  N
  Ca2       P1                3.405(4)  .      5_565  N
  Ca2       O1                2.984(6)  .      3_555  N
  Ca2       O2                2.322(5)  .      5_565  N
  Ca2       O3                2.532(4)  .      1_555  N
  Ca2       O3                2.323(4)  .      2_555  N
  Ca2       O3                2.532(4)  .     -4_555  N
  Ca2       O3                2.323(4)  .     -5_555  N
  Ca2       Cl1               2.814(7)  .      1_555  N
  Ca2       Cl1               3.210(9)  .      2_554  N
  Ca2       Cl1               3.210(9)  .     -1_556  N
  Ca2       Cl1               2.814(7)  .     -2_555  N
  Ca2       Cl2                2.55(4)  .      1_555  N
  Ca2       Cl2               3.71(11)  .      2_554  N
  Ca2       Cl2               3.71(11)  .     -1_556  N
  Ca2       Cl2                2.55(4)  .     -2_555  N
  P1        Ca1             3.6365(27)  .      1_555  N
  P1        Ca1             3.2179(26)  .      2_555  N
  P1        Ca1             3.2184(26)  .     -1_665  N
  P1        Ca1             3.6357(27)  .     -2_665  N
  P1        Ca2               3.112(4)  .      1_555  N
  P1        Ca2               3.405(4)  .      3_665  N
  P1        Ca2             3.5360(35)  .      5_555  N
  P1        Ca2             3.6376(10)  .      6_554  N
  P1        Ca2             3.6376(10)  .      6_555  N
  P1        O1                1.536(6)  .      1_555  N
  P1        O2                1.543(5)  .      1_555  N
  P1        O3                1.552(4)  .      1_555  N
  P1        O3                1.552(4)  .     -4_555  N
  O1        Ca1               2.405(4)  .      1_555  N
  O1        Ca1               2.405(4)  .     -2_665  N
  O1        Ca2               2.984(6)  .      5_555  N
  O1        P1                1.536(6)  .      1_555  N
  O2        Ca1               2.433(4)  .      2_555  N
  O2        Ca1               2.434(4)  .     -1_665  N
  O2        Ca2               2.322(5)  .      3_665  N
  O2        P1                1.543(5)  .      1_555  N
  O3        Ca1               2.800(4)  .     -1_665  N
  O3        Ca2               2.532(4)  .      1_555  N
  O3        Ca2               2.323(4)  .      6_554  N
  O3        P1                1.552(4)  .      1_555  N
  Cl1       Ca2               2.814(7)  .      1_555  N
  Cl1       Ca2               3.210(9)  .      2_555  N
  Cl1       Ca2               2.814(7)  .      3_555  N
  Cl1       Ca2               3.210(9)  .      4_555  N
  Cl1       Ca2               2.814(7)  .      5_555  N
  Cl1       Ca2               3.210(9)  .      6_555  N
  Cl1       Cl1           3.384780(30)  .      2_554  N
  Cl1       Cl1           3.384780(30)  .      2_555  N
  Cl1       Cl1              0.705(29)  .     -1_556  N
  Cl1       Cl1              2.680(29)  .     -2_555  N
  Cl1       Cl2               0.72(14)  .      1_555  N
  Cl1       Cl2               2.66(14)  .      2_555  N
  Cl1       Cl2               1.42(17)  .     -1_556  N
  Cl1       Cl2               1.96(17)  .     -2_555  N
  Cl2       Ca2                2.55(4)  .      1_555  N
  Cl2       Ca2               3.71(11)  .      2_555  N
  Cl2       Ca2                2.55(4)  .      3_555  N
  Cl2       Ca2               3.71(11)  .      4_555  N
  Cl2       Ca2                2.55(4)  .      5_555  N
  Cl2       Ca2               3.71(11)  .      6_555  N
  Cl2       Cl1               0.72(14)  .      1_555  N
  Cl2       Cl1               2.66(14)  .      2_554  N
  Cl2       Cl1               1.42(17)  .     -1_556  N
  Cl2       Cl1               1.96(17)  .     -2_555  N
  Cl2       Cl2           3.384780(30)  .      2_554  N
  Cl2       Cl2           3.384780(20)  .      2_555  N
  Cl2       Cl2               2.14(31)  .     -1_556  N
  Cl2       Cl2               1.24(31)  .     -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                57.92(6)     -2_664  .      2_654  N
  Ca1       Ca1       P1                57.91(6)     -2_664  .      4_664  N
  Ca1       Ca1       P1                57.90(6)     -2_664  .      6_554  N
  Ca1       Ca1       O1              134.13(12)     -2_665  .      1_555  N
  Ca1       Ca1       O1              134.16(12)     -2_665  .      3_655  N
  Ca1       Ca1       O1              134.16(12)     -2_665  .      5_665  N
  Ca1       Ca1       O2               45.38(13)     -2_665  .      2_654  N
  Ca1       Ca1       O2               45.37(13)     -2_665  .      4_664  N
  Ca1       Ca1       O2               45.37(13)     -2_665  .      6_554  N
  Ca1       Ca1       O3               80.57(10)     -2_665  .     -1_665  N
  Ca1       Ca1       O3               80.57(10)     -2_665  .     -3_555  N
  Ca1       Ca1       O3               80.59(10)     -2_665  .     -5_655  N
  Ca1       Ca1       P1               122.11(6)     -2_665  .      2_654  N
  Ca1       Ca1       P1               122.07(6)     -2_665  .      4_664  N
  Ca1       Ca1       P1               122.08(6)     -2_665  .      6_554  N
  Ca1       Ca1       O1               45.84(12)     -2_666  .      1_555  N
  Ca1       Ca1       O1               45.85(12)     -2_666  .      3_655  N
  Ca1       Ca1       O1               45.86(12)     -2_666  .      5_665  N
  Ca1       Ca1       O2              134.64(13)     -2_666  .      2_654  N
  Ca1       Ca1       O2              134.60(13)     -2_666  .      4_664  N
  Ca1       Ca1       O2              134.63(13)     -2_666  .      6_554  N
  Ca1       Ca1       O3               99.42(10)     -2_666  .     -1_665  N
  Ca1       Ca1       O3               99.41(10)     -2_666  .     -3_555  N
  Ca1       Ca1       O3               99.44(10)     -2_666  .     -5_655  N
  P1        Ca1       P1                94.40(8)      2_654  .      4_664  N
  P1        Ca1       P1                94.40(8)      2_654  .      6_554  N
  P1        Ca1       O1              165.43(15)      2_654  .      1_555  N
  P1        Ca1       O1               99.62(12)      2_654  .      3_655  N
  P1        Ca1       O1               88.60(13)      2_654  .      5_665  N
  P1        Ca1       O2               27.48(12)      2_654  .      2_654  N
  P1        Ca1       O2               99.02(16)      2_654  .      4_664  N
  P1        Ca1       O2               67.11(14)      2_654  .      6_554  N
  P1        Ca1       O3               93.94(11)      2_654  .     -1_665  N
  P1        Ca1       O3              123.12(11)      2_654  .     -3_555  N
  P1        Ca1       O3                28.84(8)      2_654  .     -5_655  N
  P1        Ca1       P1                94.39(8)      4_664  .      6_554  N
  P1        Ca1       O1               88.58(13)      4_664  .      1_555  N
  P1        Ca1       O1              165.40(15)      4_664  .      3_655  N
  P1        Ca1       O1               99.59(12)      4_664  .      5_665  N
  P1        Ca1       O2               67.09(14)      4_664  .      2_654  N
  P1        Ca1       O2               27.47(12)      4_664  .      4_664  N
  P1        Ca1       O2               99.01(16)      4_664  .      6_554  N
  P1        Ca1       O3                28.84(8)      4_664  .     -1_665  N
  P1        Ca1       O3               93.93(11)      4_664  .     -3_555  N
  P1        Ca1       O3              123.12(11)      4_664  .     -5_655  N
  P1        Ca1       O1               99.60(12)      6_554  .      1_555  N
  P1        Ca1       O1               88.60(13)      6_554  .      3_655  N
  P1        Ca1       O1              165.43(15)      6_554  .      5_665  N
  P1        Ca1       O2               99.02(16)      6_554  .      2_654  N
  P1        Ca1       O2               67.10(14)      6_554  .      4_664  N
  P1        Ca1       O2               27.47(12)      6_554  .      6_554  N
  P1        Ca1       O3              123.10(11)      6_554  .     -1_665  N
  P1        Ca1       O3                28.84(8)      6_554  .     -3_555  N
  P1        Ca1       O3               93.95(11)      6_554  .     -5_655  N
  O1        Ca1       O1               76.83(18)      1_555  .      3_655  N
  O1        Ca1       O1               76.83(18)      1_555  .      5_665  N
  O1        Ca1       O2              150.31(19)      1_555  .      2_654  N
  O1        Ca1       O2               90.19(12)      1_555  .      4_664  N
  O1        Ca1       O2              126.53(17)      1_555  .      6_554  N
  O1        Ca1       O3               81.82(15)      1_555  .     -1_665  N
  O1        Ca1       O3               70.76(15)      1_555  .     -3_555  N
  O1        Ca1       O3              144.46(17)      1_555  .     -5_655  N
  O1        Ca1       O1               76.84(18)      3_655  .      5_665  N
  O1        Ca1       O2              126.56(17)      3_655  .      2_654  N
  O1        Ca1       O2              150.32(19)      3_655  .      4_664  N
  O1        Ca1       O2               90.22(12)      3_655  .      6_554  N
  O1        Ca1       O3              144.44(17)      3_655  .     -1_665  N
  O1        Ca1       O3               81.84(15)      3_655  .     -3_555  N
  O1        Ca1       O3               70.78(15)      3_655  .     -5_655  N
  O1        Ca1       O2               90.21(12)      5_665  .      2_654  N
  O1        Ca1       O2              126.52(17)      5_665  .      4_664  N
  O1        Ca1       O2              150.35(19)      5_665  .      6_554  N
  O1        Ca1       O3               70.76(15)      5_665  .     -1_665  N
  O1        Ca1       O3              144.44(17)      5_665  .     -3_555  N
  O1        Ca1       O3               81.85(15)      5_665  .     -5_655  N
  O2        Ca1       O2               76.10(20)      2_654  .      4_664  N
  O2        Ca1       O2               76.11(20)      2_654  .      6_554  N
  O2        Ca1       O3               68.64(14)      2_654  .     -1_665  N
  O2        Ca1       O3              125.31(19)      2_654  .     -3_555  N
  O2        Ca1       O3               56.03(13)      2_654  .     -5_655  N
  O2        Ca1       O2               76.10(20)      4_664  .      6_554  N
  O2        Ca1       O3               56.01(13)      4_664  .     -1_665  N
  O2        Ca1       O3               68.64(14)      4_664  .     -3_555  N
  O2        Ca1       O3              125.32(19)      4_664  .     -5_655  N
  O2        Ca1       O3              125.30(19)      6_554  .     -1_665  N
  O2        Ca1       O3               56.02(13)      6_554  .     -3_555  N
  O2        Ca1       O3               68.66(14)      6_554  .     -5_655  N
  O3        Ca1       O3               117.36(5)     -1_665  .     -3_555  N
  O3        Ca1       O3               117.38(5)     -1_665  .     -5_655  N
  O3        Ca1       O3               117.39(5)     -3_555  .     -5_655  N
  P1        Ca2       O2               70.20(17)      1_555  .      5_565  N
  P1        Ca2       O3                29.72(9)      1_555  .      1_555  N
  P1        Ca2       O3              110.71(10)      1_555  .      2_555  N
  P1        Ca2       O3                29.72(9)      1_555  .     -4_556  N
  P1        Ca2       O3              110.71(10)      1_555  .     -5_555  N
  P1        Ca2       Cl1               85.02(6)      1_555  .      1_555  N
  P1        Ca2       Cl1               85.64(5)      1_555  .      2_554  N
  P1        Ca2       Cl1               85.64(5)      1_555  .     -1_556  N
  P1        Ca2       Cl1               85.02(6)      1_555  .     -2_556  N
  P1        Ca2       Cl2              84.51(10)      1_555  .      1_555  N
  P1        Ca2       Cl2              84.51(10)      1_555  .     -2_556  N
  O2        Ca2       O3               75.18(16)      5_565  .      1_555  N
  O2        Ca2       O3               87.34(12)      5_565  .      2_555  N
  O2        Ca2       O3               75.18(16)      5_565  .     -4_556  N
  O2        Ca2       O3               87.34(12)      5_565  .     -5_555  N
  O2        Ca2       Cl1             142.56(22)      5_565  .      1_555  N
  O2        Ca2       Cl1             134.10(18)      5_565  .      2_554  N
  O2        Ca2       Cl1             134.10(18)      5_565  .     -1_556  N
  O2        Ca2       Cl1             142.56(22)      5_565  .     -2_556  N
  O2        Ca2       Cl2              151.1(15)      5_565  .      1_555  N
  O2        Ca2       Cl2              151.1(15)      5_565  .     -2_556  N
  O3        Ca2       O3              140.19(17)      1_555  .      2_555  N
  O3        Ca2       O3               59.22(19)      1_555  .     -4_556  N
  O3        Ca2       O3                81.98(7)      1_555  .     -5_555  N
  O3        Ca2       Cl1              97.13(16)      1_555  .      1_555  N
  O3        Ca2       Cl1              65.66(11)      1_555  .      2_554  N
  O3        Ca2       Cl1             102.56(14)      1_555  .     -1_556  N
  O3        Ca2       Cl1              69.74(14)      1_555  .     -2_556  N
  O3        Ca2       Cl2               89.9(17)      1_555  .      1_555  N
  O3        Ca2       Cl2               76.0(15)      1_555  .     -2_556  N
  O3        Ca2       O3                81.98(7)      2_555  .     -4_556  N
  O3        Ca2       O3              133.43(19)      2_555  .     -5_555  N
  O3        Ca2       Cl1              75.40(27)      2_555  .      1_555  N
  O3        Ca2       Cl1             138.37(22)      2_555  .      2_554  N
  O3        Ca2       Cl1              64.99(21)      2_555  .     -1_556  N
  O3        Ca2       Cl1             128.50(26)      2_555  .     -2_556  N
  O3        Ca2       Cl2               88.9(31)      2_555  .      1_555  N
  O3        Ca2       Cl2              115.3(31)      2_555  .     -2_556  N
  O3        Ca2       O3              140.19(17)     -4_556  .     -5_555  N
  O3        Ca2       Cl1              69.74(14)     -4_556  .      1_555  N
  O3        Ca2       Cl1             102.56(14)     -4_556  .      2_554  N
  O3        Ca2       Cl1              65.66(11)     -4_556  .     -1_556  N
  O3        Ca2       Cl1              97.13(16)     -4_556  .     -2_556  N
  O3        Ca2       Cl2               76.0(15)     -4_556  .      1_555  N
  O3        Ca2       Cl2               89.9(17)     -4_556  .     -2_556  N
  O3        Ca2       Cl1             128.50(26)     -5_555  .      1_555  N
  O3        Ca2       Cl1              64.99(21)     -5_555  .      2_554  N
  O3        Ca2       Cl1             138.37(22)     -5_555  .     -1_556  N
  O3        Ca2       Cl1              75.40(27)     -5_555  .     -2_556  N
  O3        Ca2       Cl2              115.3(31)     -5_555  .      1_555  N
  O3        Ca2       Cl2               88.9(31)     -5_555  .     -2_556  N
  Cl1       Ca2       Cl1               68.00(7)      1_555  .      2_554  N
  Cl1       Ca2       Cl1                11.1(5)      1_555  .     -1_556  N
  Cl1       Ca2       Cl1                56.9(5)      1_555  .     -2_556  N
  Cl1       Ca2       Cl2               14.4(31)      1_555  .      1_555  N
  Cl1       Ca2       Cl2                  42(4)      1_555  .     -2_556  N
  Cl1       Ca2       Cl1                79.1(4)      2_554  .     -1_556  N
  Cl1       Ca2       Cl1                11.1(5)      2_554  .     -2_556  N
  Cl1       Ca2       Cl2               53.6(32)      2_554  .      1_555  N
  Cl1       Ca2       Cl2               25.5(35)      2_554  .     -2_556  N
  Cl1       Ca2       Cl1               68.00(7)     -1_556  .     -2_556  N
  Cl1       Ca2       Cl2               25.5(35)     -1_556  .      1_555  N
  Cl1       Ca2       Cl2               53.6(32)     -1_556  .     -2_556  N
  Cl1       Ca2       Cl2                  42(4)     -2_556  .      1_555  N
  Cl1       Ca2       Cl2               14.4(31)     -2_556  .     -2_556  N
  Cl2       Ca2       Cl2                  28(7)      1_555  .     -2_556  N
  Ca1       P1        Ca1              64.18(12)      2_555  .     -1_665  N
  Ca1       P1        Ca2               78.25(6)      2_555  .      1_555  N
  Ca1       P1        O1              135.39(17)      2_555  .      1_555  N
  Ca1       P1        O2               46.67(16)      2_555  .      1_555  N
  Ca1       P1        O3              111.29(20)      2_555  .      1_555  N
  Ca1       P1        O3               60.44(15)      2_555  .     -4_556  N
  Ca1       P1        Ca2               78.23(6)     -1_665  .      1_555  N
  Ca1       P1        O1              135.41(17)     -1_665  .      1_555  N
  Ca1       P1        O2               46.68(16)     -1_665  .      1_555  N
  Ca1       P1        O3               60.44(15)     -1_665  .      1_555  N
  Ca1       P1        O3              111.28(20)     -1_665  .     -4_556  N
  Ca2       P1        O1              136.74(26)      1_555  .      1_555  N
  Ca2       P1        O2              112.00(28)      1_555  .      1_555  N
  Ca2       P1        O3               53.97(17)      1_555  .      1_555  N
  Ca2       P1        O3               53.97(17)      1_555  .     -4_556  N
  O1        P1        O2                111.3(4)      1_555  .      1_555  N
  O1        P1        O3              112.50(21)      1_555  .      1_555  N
  O1        P1        O3              112.50(21)      1_555  .     -4_556  N
  O2        P1        O3              106.38(22)      1_555  .      1_555  N
  O2        P1        O3              106.38(22)      1_555  .     -4_556  N
  O3        P1        O3              107.42(34)      1_555  .     -4_556  N
  Ca1       O1        Ca1              88.30(23)      1_555  .     -2_665  N
  Ca1       O1        P1              133.42(15)      1_555  .      1_555  N
  Ca1       O1        P1              133.41(15)     -2_665  .      1_555  N
  Ca1       O2        Ca1              89.25(26)      2_555  .     -1_665  N
  Ca1       O2        Ca2             114.24(16)      2_555  .      3_665  N
  Ca1       O2        P1              105.86(21)      2_555  .      1_555  N
  Ca1       O2        Ca2             114.25(16)     -1_665  .      3_665  N
  Ca1       O2        P1              105.85(21)     -1_665  .      1_555  N
  Ca2       O2        P1                122.2(4)      3_665  .      1_555  N
  Ca1       O3        Ca2              96.92(12)     -1_665  .      1_555  N
  Ca1       O3        Ca2             103.59(15)     -1_665  .      6_554  N
  Ca1       O3        P1               90.73(20)     -1_665  .      1_555  N
  Ca2       O3        Ca2             119.39(19)      1_555  .      6_554  N
  Ca2       O3        P1               96.30(20)      1_555  .      1_555  N
  Ca2       O3        P1              138.81(24)      6_554  .      1_555  N
  Ca2       Cl1       Ca2               87.96(7)      1_555  .      2_555  N
  Ca2       Cl1       Ca2              99.21(33)      1_555  .      3_555  N
  Ca2       Cl1       Ca2               168.9(5)      1_555  .      4_555  N
  Ca2       Cl1       Ca2              99.21(33)      1_555  .      5_555  N
  Ca2       Cl1       Ca2               87.96(7)      1_555  .      6_555  N
  Ca2       Cl1       Cl1             118.43(26)      1_555  .     -1_556  N
  Ca2       Cl1       Cl1              61.57(26)      1_555  .     -2_556  N
  Ca2       Cl1       Cl2              61.57(26)      1_555  .      1_555  N
  Ca2       Cl1       Cl2             118.43(26)      1_555  .      2_555  N
  Ca2       Cl1       Cl2             118.43(26)      1_555  .     -1_556  N
  Ca2       Cl1       Cl2              61.57(26)      1_555  .     -2_556  N
  Ca2       Cl1       Ca2               87.96(7)      2_555  .      3_555  N
  Ca2       Cl1       Ca2              83.76(30)      2_555  .      4_555  N
  Ca2       Cl1       Ca2               168.9(5)      2_555  .      5_555  N
  Ca2       Cl1       Ca2              83.76(30)      2_555  .      6_555  N
  Ca2       Cl1       Cl1              50.43(20)      2_555  .     -1_556  N
  Ca2       Cl1       Cl1             129.57(20)      2_555  .     -2_556  N
  Ca2       Cl1       Cl2             129.57(20)      2_555  .      1_555  N
  Ca2       Cl1       Cl2              50.43(20)      2_555  .      2_555  N
  Ca2       Cl1       Cl2              50.43(20)      2_555  .     -1_556  N
  Ca2       Cl1       Cl2             129.57(20)      2_555  .     -2_556  N
  Ca2       Cl1       Ca2               87.96(7)      3_555  .      4_555  N
  Ca2       Cl1       Ca2              99.21(33)      3_555  .      5_555  N
  Ca2       Cl1       Ca2               168.9(5)      3_555  .      6_555  N
  Ca2       Cl1       Cl1             118.43(26)      3_555  .     -1_556  N
  Ca2       Cl1       Cl1              61.57(26)      3_555  .     -2_556  N
  Ca2       Cl1       Cl2              61.57(26)      3_555  .      1_555  N
  Ca2       Cl1       Cl2             118.43(26)      3_555  .      2_555  N
  Ca2       Cl1       Cl2             118.43(26)      3_555  .     -1_556  N
  Ca2       Cl1       Cl2              61.57(26)      3_555  .     -2_556  N
  Ca2       Cl1       Ca2               87.96(7)      4_555  .      5_555  N
  Ca2       Cl1       Ca2              83.76(30)      4_555  .      6_555  N
  Ca2       Cl1       Cl1              50.43(20)      4_555  .     -1_556  N
  Ca2       Cl1       Cl1             129.57(20)      4_555  .     -2_556  N
  Ca2       Cl1       Cl2             129.57(20)      4_555  .      1_555  N
  Ca2       Cl1       Cl2              50.43(20)      4_555  .      2_555  N
  Ca2       Cl1       Cl2              50.43(20)      4_555  .     -1_556  N
  Ca2       Cl1       Cl2             129.57(20)      4_555  .     -2_556  N
  Ca2       Cl1       Ca2               87.96(7)      5_555  .      6_555  N
  Ca2       Cl1       Cl1             118.43(26)      5_555  .     -1_556  N
  Ca2       Cl1       Cl1              61.57(26)      5_555  .     -2_556  N
  Ca2       Cl1       Cl2              61.57(26)      5_555  .      1_555  N
  Ca2       Cl1       Cl2             118.43(26)      5_555  .      2_555  N
  Ca2       Cl1       Cl2             118.43(26)      5_555  .     -1_556  N
  Ca2       Cl1       Cl2              61.57(26)      5_555  .     -2_556  N
  Ca2       Cl1       Cl1              50.43(20)      6_555  .     -1_556  N
  Ca2       Cl1       Cl1             129.57(20)      6_555  .     -2_556  N
  Ca2       Cl1       Cl2             129.57(20)      6_555  .      1_555  N
  Ca2       Cl1       Cl2              50.43(20)      6_555  .      2_555  N
  Ca2       Cl1       Cl2              50.43(20)      6_555  .     -1_556  N
  Ca2       Cl1       Cl2             129.57(20)      6_555  .     -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                 0.0198     -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               179.9802     -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              114.3(26)      1_555  .      3_555  N
  Ca2       Cl2       Ca2              114.3(26)      1_555  .      5_555  N
  Ca2       Cl2       Cl1              104.1(33)      1_555  .      1_555  N
  Ca2       Cl2       Cl1               75.9(33)      1_555  .      2_554  N
  Ca2       Cl2       Cl1              104.1(33)      1_555  .     -1_556  N
  Ca2       Cl2       Cl1               75.9(33)      1_555  .     -2_556  N
  Ca2       Cl2       Cl2              104.1(33)      1_555  .     -1_556  N
  Ca2       Cl2       Cl2               75.9(33)      1_555  .     -2_556  N
  Ca2       Cl2       Ca2              114.3(26)      3_555  .      5_555  N
  Ca2       Cl2       Cl1              104.1(33)      3_555  .      1_555  N
  Ca2       Cl2       Cl1               75.9(33)      3_555  .      2_554  N
  Ca2       Cl2       Cl1              104.1(33)      3_555  .     -1_556  N
  Ca2       Cl2       Cl1               75.9(33)      3_555  .     -2_556  N
  Ca2       Cl2       Cl2              104.1(33)      3_555  .     -1_556  N
  Ca2       Cl2       Cl2               75.9(33)      3_555  .     -2_556  N
  Ca2       Cl2       Cl1              104.1(33)      5_555  .      1_555  N
  Ca2       Cl2       Cl1               75.9(33)      5_555  .      2_554  N
  Ca2       Cl2       Cl1              104.1(33)      5_555  .     -1_556  N
  Ca2       Cl2       Cl1               75.9(33)      5_555  .     -2_556  N
  Ca2       Cl2       Cl2              104.1(33)      5_555  .     -1_556  N
  Ca2       Cl2       Cl2               75.9(33)      5_555  .     -2_556  N
  Cl1       Cl2       Cl1               179.9802      1_555  .      2_554  N
  Cl1       Cl2       Cl1                  0.028      1_555  .     -1_556  N
  Cl1       Cl2       Cl1               179.9802      1_555  .     -2_556  N
  Cl1       Cl2       Cl2                 0.0396      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                    0.0      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                    0.0     -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          0.0    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         2.0    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              0.0691
_pd_proc_ls_prof_wR_factor             0.0951
_pd_proc_ls_prof_wR_expected           0.0965
_refine_ls_R_Fsqd_factor               0.11097

_pd_proc_ls_background_function
;   GSAS Background function number 1 with  4 terms.
 Shifted Chebyshev function of 1st kind
      1:    83.3951     2:   -86.2469     3:    43.3547     4:   -15.2231    
;

_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)   =   14.760 #2(GV)   =  -19.372 #3(GW)   =   22.422
 #4(LX)   =    1.790 #5(LY)   =    6.550 #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                 2010-01-22T09:57:52
_pd_calc_method                        "Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min              5.0
_pd_meas_2theta_range_max              124.99
_pd_meas_2theta_range_inc              0.01
_pd_proc_2theta_range_min              5.0
_pd_proc_2theta_range_max              124.99
_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
  493.0     0.0         256.96057   .
  491.0     0.0         256.88559   .
  500.0     0.0         256.81064   .
  450.0     0.0         256.73569   .
  503.0     0.0         256.66077   .
  503.0     0.0         256.58588   .
  471.0     0.0         256.51096   .
  487.0     0.0         256.43610   .
  473.0     0.0         256.36124   .
  524.0     0.0         256.28638   .
  512.0     0.0         256.21155   .
  487.0     0.0         256.13672   .
  547.0     0.0         256.06195   .
  522.0     0.0         255.98718   .
  488.0     0.0         255.91241   .
  498.0     0.0         255.83768   .
  524.0     0.0         255.76295   .
  473.0     0.0         255.68822   .
  468.0     0.0         255.61354   .
  457.0     0.0         255.53886   .
  480.0     0.0         255.46420   .
  506.0     0.0         255.38957   .
  478.0     0.0         255.31494   .
  495.0     0.0         255.24033   .
  531.0     0.0         255.16576   .
  491.0     0.0         255.09117   .
  494.0     0.0         255.01660   .
  503.0     0.0         254.94209   .
  516.0     0.0         254.86754   .
  478.0     0.0         254.79303   .
  531.0     0.0         254.71852   .
  466.0     0.0         254.64407   .
  487.0     0.0         254.56961   .
  510.0     0.0         254.49516   .
  514.0     0.0         254.42075   .
  510.0     0.0         254.34633   .
  519.0     0.0         254.27193   .
  518.0     0.0         254.19757   .
  483.0     0.0         254.12321   .
  545.0     0.0         254.04886   .
  520.0     0.0         253.97455   .
  494.0     0.0         253.90024   .
  467.0     0.0         253.82593   .
  484.0     0.0         253.75168   .
  493.0     0.0         253.67741   .
  499.0     0.0         253.60316   .
  469.0     0.0         253.52893   .
  493.0     0.0         253.45476   .
  517.0     0.0         253.38054   .
  456.0     0.0         253.30635   .
  523.0     0.0         253.23221   .
  513.0     0.0         253.15805   .
  519.0     0.0         253.08392   .
  529.0     0.0         253.00986   .
  482.0     0.0         252.93575   .
  508.0     0.0         252.86165   .
  545.0     0.0         252.78763   .
  498.0     0.0         252.71356   .
  480.0     0.0         252.63954   .
  498.0     0.0         252.56555   .
  473.0     0.0         252.49155   .
  470.0     0.0         252.41756   .
  476.0     0.0         252.34361   .
  512.0     0.0         252.26968   .
  501.0     0.0         252.19576   .
  496.0     0.0         252.12181   .
  464.0     0.0         252.04794   .
  503.0     0.0         251.97408   .
  520.0     0.0         251.90021   .
  531.0     0.0         251.82639   .
  514.0     0.0         251.75256   .
  523.0     0.0         251.67874   .
  468.0     0.0         251.60495   .
  486.0     0.0         251.53117   .
  505.0     0.0         251.45741   .
  507.0     0.0         251.38368   .
  499.0     0.0         251.30995   .
  463.0     0.0         251.23624   .
  489.0     0.0         251.16257   .
  474.0     0.0         251.08890   .
  492.0     0.0         251.01521   .
  477.0     0.0         250.94159   .
  457.0     0.0         250.86795   .
  464.0     0.0         250.79434   .
  481.0     0.0         250.72073   .
  479.0     0.0         250.64719   .
  497.0     0.0         250.57362   .
  474.0     0.0         250.50006   .
  520.0     0.0         250.42657   .
  496.0     0.0         250.35304   .
  511.0     0.0         250.27954   .
  511.0     0.0         250.20609   .
  470.0     0.0         250.13261   .
  526.0     0.0         250.05916   .
  503.0     0.0         249.98576   .
  508.0     0.0         249.91234   .
  500.0     0.0         249.83894   .
  483.0     0.0         249.76558   .
  527.0     0.0         249.69221   .
  470.0     0.0         249.61887   .
  472.0     0.0         249.54553   .
  500.0     0.0         249.47221   .
  499.0     0.0         249.39893   .
  485.0     0.0         249.32564   .
  461.0     0.0         249.25241   .
  490.0     0.0         249.17915   .
  452.0     0.0         249.10591   .
  486.0     0.0         249.03273   .
  464.0     0.0         248.95953   .
  486.0     0.0         248.88635   .
  511.0     0.0         248.81322   .
  465.0     0.0         248.74005   .
  465.0     0.0         248.66692   .
  475.0     0.0         248.59383   .
  454.0     0.0         248.52072   .
  463.0     0.0         248.44762   .
  505.0     0.0         248.37459   .
  498.0     0.0         248.30154   .
  513.0     0.0         248.22850   .
  499.0     0.0         248.15547   .
  490.0     0.0         248.08252   .
  499.0     0.0         248.00954   .
  459.0     0.0         247.93655   .
  467.0     0.0         247.86362   .
  485.0     0.0         247.79068   .
  461.0     0.0         247.71776   .
  466.0     0.0         247.64490   .
  458.0     0.0         247.57201   .
  498.0     0.0         247.49913   .
  476.0     0.0         247.42630   .
  462.0     0.0         247.35347   .
  464.0     0.0         247.28065   .
  459.0     0.0         247.20784   .
  484.0     0.0         247.13507   .
  464.0     0.0         247.06229   .
  455.0     0.0         246.98955   .
  491.0     0.0         246.91684   .
  467.0     0.0         246.84412   .
  517.0     0.0         246.77141   .
  486.0     0.0         246.69876   .
  461.0     0.0         246.62608   .
  481.0     0.0         246.55342   .
  467.0     0.0         246.48080   .
  458.0     0.0         246.40819   .
  491.0     0.0         246.33557   .
  445.0     0.0         246.26302   .
  480.0     0.0         246.19043   .
  521.0     0.0         246.11787   .
  434.0     0.0         246.04538   .
  504.0     0.0         245.97284   .
  453.0     0.0         245.90034   .
  476.0     0.0         245.82785   .
  497.0     0.0         245.75540   .
  427.0     0.0         245.68295   .
  458.0     0.0         245.61050   .
  466.0     0.0         245.53809   .
  452.0     0.0         245.46568   .
  456.0     0.0         245.39330   .
  470.0     0.0         245.32095   .
  473.0     0.0         245.24860   .
  450.0     0.0         245.17625   .
  453.0     0.0         245.10397   .
  448.0     0.0         245.03166   .
  489.0     0.0         244.95935   .
  468.0     0.0         244.88710   .
  459.0     0.0         244.81483   .
  476.0     0.0         244.74260   .
  451.0     0.0         244.67039   .
  460.0     0.0         244.59819   .
  468.0     0.0         244.52600   .
  462.0     0.0         244.45381   .
  478.0     0.0         244.38168   .
  464.0     0.0         244.30954   .
  439.0     0.0         244.23741   .
  479.0     0.0         244.16531   .
  451.0     0.0         244.09322   .
  445.0     0.0         244.02115   .
  435.0     0.0         243.94910   .
  431.0     0.0         243.87706   .
  517.0     0.0         243.80502   .
  498.0     0.0         243.73305   .
  443.0     0.0         243.66106   .
  463.0     0.0         243.58908   .
  454.0     0.0         243.51712   .
  479.0     0.0         243.44516   .
  474.0     0.0         243.37325   .
  463.0     0.0         243.30133   .
  434.0     0.0         243.22946   .
  469.0     0.0         243.15759   .
  460.0     0.0         243.08571   .
  445.0     0.0         243.01390   .
  466.0     0.0         242.94206   .
  492.0     0.0         242.87025   .
  453.0     0.0         242.79848   .
  488.0     0.0         242.72670   .
  477.0     0.0         242.65494   .
  457.0     0.0         242.58319   .
  432.0     0.0         242.51146   .
  442.0     0.0         242.43974   .
  444.0     0.0         242.36807   .
  462.0     0.0         242.29639   .
  449.0     0.0         242.22473   .
  427.0     0.0         242.15311   .
  426.0     0.0         242.08145   .
  449.0     0.0         242.00984   .
  461.0     0.0         241.93825   .
  432.0     0.0         241.86667   .
  458.0     0.0         241.79510   .
  498.0     0.0         241.72356   .
  477.0     0.0         241.65204   .
  422.0     0.0         241.58052   .
  458.0     0.0         241.50902   .
  443.0     0.0         241.43756   .
  441.0     0.0         241.36609   .
  461.0     0.0         241.29463   .
  460.0     0.0         241.22322   .
  452.0     0.0         241.15179   .
  426.0     0.0         241.08038   .
  490.0     0.0         241.00903   .
  450.0     0.0         240.93764   .
  485.0     0.0         240.86629   .
  465.0     0.0         240.79495   .
  434.0     0.0         240.72366   .
  432.0     0.0         240.65234   .
  452.0     0.0         240.58105   .
  440.0     0.0         240.50978   .
  463.0     0.0         240.43854   .
  463.0     0.0         240.36729   .
  467.0     0.0         240.29608   .
  443.0     0.0         240.22488   .
  454.0     0.0         240.15370   .
  465.0     0.0         240.08255   .
  449.0     0.0         240.01138   .
  469.0     0.0         239.94025   .
  450.0     0.0         239.86916   .
  446.0     0.0         239.79803   .
  467.0     0.0         239.72694   .
  452.0     0.0         239.65588   .
  432.0     0.0         239.58481   .
  484.0     0.0         239.51376   .
  395.0     0.0         239.44273   .
  444.0     0.0         239.37177   .
  437.0     0.0         239.30075   .
  427.0     0.0         239.22978   .
  432.0     0.0         239.15884   .
  405.0     0.0         239.08789   .
  435.0     0.0         239.01697   .
  464.0     0.0         238.94606   .
  428.0     0.0         238.87515   .
  443.0     0.0         238.80428   .
  447.0     0.0         238.73344   .
  469.0     0.0         238.66258   .
  434.0     0.0         238.59175   .
  455.0     0.0         238.52097   .
  468.0     0.0         238.45016   .
  465.0     0.0         238.37938   .
  446.0     0.0         238.30859   .
  435.0     0.0         238.23787   .
  428.0     0.0         238.16713   .
  444.0     0.0         238.09642   .
  439.0     0.0         238.02574   .
  448.0     0.0         237.95505   .
  406.0     0.0         237.88438   .
  415.0     0.0         237.81375   .
  432.0     0.0         237.74310   .
  432.0     0.0         237.67250   .
  438.0     0.0         237.60191   .
  453.0     0.0         237.53131   .
  433.0     0.0         237.46075   .
  416.0     0.0         237.39021   .
  423.0     0.0         237.31969   .
  426.0     0.0         237.24915   .
  424.0     0.0         237.17868   .
  441.0     0.0         237.10817   .
  414.0     0.0         237.03770   .
  447.0     0.0         236.96724   .
  443.0     0.0         236.89684   .
  443.0     0.0         236.82642   .
  399.0     0.0         236.75600   .
  441.0     0.0         236.68561   .
  440.0     0.0         236.61523   .
  453.0     0.0         236.54486   .
  420.0     0.0         236.47455   .
  411.0     0.0         236.40422   .
  445.0     0.0         236.33391   .
  464.0     0.0         236.26364   .
  476.0     0.0         236.19336   .
  427.0     0.0         236.12309   .
  424.0     0.0         236.05287   .
  382.0     0.0         235.98264   .
  403.0     0.0         235.91241   .
  421.0     0.0         235.84222   .
  416.0     0.0         235.77206   .
  442.0     0.0         235.70189   .
  451.0     0.0         235.63174   .
  454.0     0.0         235.56165   .
  435.0     0.0         235.49152   .
  437.0     0.0         235.42142   .
  416.0     0.0         235.35135   .
  396.0     0.0         235.28128   .
  402.0     0.0         235.21121   .
  430.0     0.0         235.14122   .
  426.0     0.0         235.07120   .
  432.0     0.0         235.00121   .
  447.0     0.0         234.93123   .
  414.0     0.0         234.86125   .
  400.0     0.0         234.79131   .
  446.0     0.0         234.72137   .
  428.0     0.0         234.65144   .
  372.0     0.0         234.58154   .
  433.0     0.0         234.51166   .
  400.0     0.0         234.44180   .
  399.0     0.0         234.37195   .
  397.0     0.0         234.30211   .
  443.0     0.0         234.23232   .
  390.0     0.0         234.16249   .
  417.0     0.0         234.09270   .
  398.0     0.0         234.02295   .
  441.0     0.0         233.95319   .
  407.0     0.0         233.88344   .
  436.0     0.0         233.81372   .
  432.0     0.0         233.74402   .
  395.0     0.0         233.67433   .
  418.0     0.0         233.60468   .
  425.0     0.0         233.53500   .
  419.0     0.0         233.46535   .
  399.0     0.0         233.39572   .
  392.0     0.0         233.32614   .
  428.0     0.0         233.25653   .
  450.0     0.0         233.18695   .
  455.0     0.0         233.11740   .
  399.0     0.0         233.04784   .
  381.0     0.0         232.97830   .
  411.0     0.0         232.90883   .
  411.0     0.0         232.83932   .
  373.0     0.0         232.76982   .
  373.0     0.0         232.70039   .
  420.0     0.0         232.63094   .
  404.0     0.0         232.56149   .
  393.0     0.0         232.49208   .
  386.0     0.0         232.42268   .
  355.0     0.0         232.35329   .
  412.0     0.0         232.28392   .
  438.0     0.0         232.21458   .
  430.0     0.0         232.14525   .
  424.0     0.0         232.07591   .
  411.0     0.0         232.00664   .
  398.0     0.0         231.93733   .
  440.0     0.0         231.86807   .
  418.0     0.0         231.79883   .
  417.0     0.0         231.72957   .
  379.0     0.0         231.66034   .
  405.0     0.0         231.59116   .
  381.0     0.0         231.52197   .
  378.0     0.0         231.45279   .
  406.0     0.0         231.38364   .
  386.0     0.0         231.31450   .
  421.0     0.0         231.24538   .
  399.0     0.0         231.17627   .
  404.0     0.0         231.10719   .
  400.0     0.0         231.03809   .
  387.0     0.0         230.96904   .
  410.0     0.0         230.89999   .
  420.0     0.0         230.83095   .
  422.0     0.0         230.76193   .
  422.0     0.0         230.69295   .
  408.0     0.0         230.62396   .
  399.0     0.0         230.55501   .
  412.0     0.0         230.48608   .
  458.0     0.0         230.41713   .
  431.0     0.0         230.34821   .
  404.0     0.0         230.27931   .
  427.0     0.0         230.21042   .
  377.0     0.0         230.14157   .
  418.0     0.0         230.07274   .
  391.0     0.0         230.00388   .
  388.0     0.0         229.93504   .
  437.0     0.0         229.86624   .
  414.0     0.0         229.79749   .
  390.0     0.0         229.72871   .
  404.0     0.0         229.65994   .
  414.0     0.0         229.59122   .
  390.0     0.0         229.52248   .
  388.0     0.0         229.45375   .
  392.0     0.0         229.38510   .
  383.0     0.0         229.31641   .
  407.0     0.0         229.24776   .
  396.0     0.0         229.17912   .
  419.0     0.0         229.11049   .
  402.0     0.0         229.04187   .
  410.0     0.0         228.97330   .
  409.0     0.0         228.90471   .
  419.0     0.0         228.83612   .
  392.0     0.0         228.76758   .
  418.0     0.0         228.69907   .
  393.0     0.0         228.63055   .
  385.0     0.0         228.56203   .
  390.0     0.0         228.49358   .
  391.0     0.0         228.42511   .
  393.0     0.0         228.35664   .
  414.0     0.0         228.28822   .
  397.0     0.002519    228.21980   394.91345
  385.0     0.002597    228.15141   394.65054
  408.0     0.002451    228.08302   394.38788
  389.0     0.002571    228.01465   394.12549
  401.0     0.002494    227.94630   393.86325
  373.0     0.002681    227.87796   393.60132
  381.0     0.002625    227.80965   393.33966
  418.0     0.002392    227.74133   393.07819
  394.0     0.002538    227.67303   392.81699
  373.0     0.002681    227.60477   392.55600
  412.0     0.002427    227.53651   392.29529
  375.0     0.002667    227.46828   392.03467
  365.0     0.002740    227.40004   391.77460
  372.0     0.002688    227.33183   391.51440
  389.0     0.002571    227.26366   391.25467
  404.0     0.002475    227.19548   390.99518
  413.0     0.002421    227.12730   390.73584
  356.0     0.002809    227.05916   390.47690
  408.0     0.002451    226.99101   390.21814
  400.0     0.002500    226.92291   389.95950
  383.0     0.002611    226.85481   389.70111
  402.0     0.002488    226.78671   389.44312
  373.0     0.002681    226.71866   389.18536
  398.0     0.002513    226.65063   388.92780
  405.0     0.002469    226.58258   388.67050
  392.0     0.002551    226.51457   388.41345
  394.0     0.002538    226.44655   388.15662
  427.0     0.002342    226.37857   387.90009
  412.0     0.002427    226.31062   387.64371
  393.0     0.002545    226.24266   387.38770
  402.0     0.002488    226.17471   387.13193
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  34.0      0.02941     25.68580    28.39880
  32.0      0.03125     25.67747    28.31686
  30.0      0.03333     25.66915    28.24589
  22.0      0.0455      25.66081    28.18460
  28.0      0.0357      25.65247    28.13196
  29.0      0.03448     25.64412    28.08708
  39.0      0.02564     25.63577    28.04923
  33.0      0.03030     25.62741    28.01781
  34.0      0.02941     25.61904    27.99239
  32.0      0.03125     25.61068    27.97261
  34.0      0.02941     25.60230    27.95820
  27.0      0.0370      25.59391    27.94899
  32.0      0.03125     25.58553    27.94490
  30.0      0.03333     25.57714    27.94592
  30.0      0.03333     25.56874    27.95209
  42.0      0.02381     25.56033    27.96357
  29.0      0.03448     25.55192    27.98055
  27.0      0.0370      25.54350    28.00338
  38.0      0.02632     25.53508    28.03240
  33.0      0.03030     25.52665    28.06816
  37.0      0.02703     25.51822    28.11129
  43.0      0.02326     25.50978    28.16386
  41.0      0.02439     25.50134    28.22420
  34.0      0.02941     25.49289    28.29472
  39.0      0.02564     25.48444    28.37673
  28.0      0.0357      25.47598    28.47173
  32.0      0.03125     25.46751    28.58147
  27.0      0.0370      25.45904    28.70793
  34.0      0.02941     25.45056    28.85333
  32.0      0.03125     25.44207    29.02014
  36.0      0.02778     25.43358    29.21105
  32.0      0.03125     25.42509    29.42896
  29.0      0.03448     25.41659    29.67694
  32.0      0.03125     25.40808    29.95819
  32.0      0.03125     25.39957    30.27597
  39.0      0.02564     25.39105    30.63353
  36.0      0.02778     25.38253    31.03401
  33.0      0.03030     25.37399    31.48036
  36.0      0.02778     25.36547    31.97521
  40.0      0.02500     25.35692    32.52069
  41.0      0.02439     25.34838    33.11843
  38.0      0.02632     25.33982    33.76920
  29.0      0.03448     25.33127    34.47288
  34.0      0.02941     25.32271    35.22814
  39.0      0.02564     25.31413    36.03220
  40.0      0.02500     25.30556    36.88050
  32.0      0.03125     25.29698    37.76625
  41.0      0.02439     25.28839    38.68000
  41.0      0.02439     25.27980    39.60918
  34.0     .            .           .
_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  237.616    191.174    180.00   8.35074   9.86
   0   1   1 o  300.051    268.810     0.00    5.25870  10.11
   1   1   0 o  37.118      0.134     180.00   4.82130   0.59
   0   2   0 o  198.659    24.666     180.00   4.17537   2.09
   1   1   1 o  438.254    196.805     0.00    3.92712   8.04
   0   2   1 o  486.488    525.910     0.00    3.55376   7.33
   0   0   2 o  10476.697  10987.874  180.00   3.38478  23.77
   2   1   0 o  -1.284      0.003     180.00   3.15628   0.04
   1   2   0 o  1509.741   1814.108   180.00   3.15628   9.14
   0   1   2 o  15.900      1.530      0.00    3.13689   0.28
   1   2   1 o  9143.278   9301.364   180.00   2.86063  88.16
   2   1   1 o  4689.267   4770.669   180.00   2.86063  45.40
   0   3   0 o  21865.408  22517.225   0.00    2.78358 100.00
   1   1   2 o  10780.241  11041.702   0.00    2.77025  97.97
   0   2   2 o  1861.477   1613.418   180.00   2.62935  14.43
   0   3   1 o  1030.124   673.031     0.00    2.57444   7.63
   2   2   0 o  795.430    381.254     0.00    2.41065   2.64
   1   3   0 o  389.447    367.069    180.00   2.31608   1.12
   3   1   0 o  8678.385   8171.080    0.00    2.31608  25.38
   1   2   2 o  110.006    102.908    180.00   2.30838   0.58
   2   1   2 o  2600.616   2415.276    0.00    2.30838  15.06
   2   2   1 o  68.370     66.259     180.00   2.27096   0.41
   1   3   1 o  76.418     68.577     180.00   2.19137   0.36
   3   1   1 o  2088.061   1844.289    0.00    2.19137  11.20
   0   1   3 o  31.087     19.571      0.00    2.17839   0.15
   0   3   2 o  1904.651   1516.226    0.00    2.14994   9.38
   0   4   0 o  989.833    619.945     0.00    2.08769   2.44
   1   1   3 o  2018.098   1693.058    0.00    2.04375   8.90
   0   4   1 o  182.069    129.052     0.00    1.99497   0.81
   0   2   3 o  733.192    672.289     0.00    1.98516   2.98
   2   2   2 o  13017.623  12740.004   0.00    1.96356  54.19
   2   3   0 o  225.730    206.279     0.00    1.91579   0.47
   3   2   0 o  3752.382   3449.848   180.00   1.91579   7.26
   1   3   2 o  1789.030   1674.349   180.00   1.91143   6.89
   3   1   2 o  740.192    693.058    180.00   1.91143   2.83
   2   3   1 o  2615.291   2480.586    0.00    1.84340   9.44
   3   2   1 o  4057.937   3848.227    0.00    1.84340  14.70
   1   2   3 o  6710.953   6458.048    0.00    1.83565  23.86
   2   1   3 o  3922.447   3773.914    0.00    1.83565  14.01
   4   1   0 o  3516.436   3432.725    0.00    1.82228   6.37
   1   4   0 o  8212.859   8023.464    0.00    1.82228  14.41
   0   4   2 o  2306.774   2550.595   180.00   1.77688   7.86
   4   1   1 o   0.462      9.183      0.00    1.75964   0.01
   1   4   1 o  -0.271      0.021     180.00   1.75964   0.00
   0   3   3 o  500.290    671.598    180.00   1.75290   1.58
   0   0   4 o  34559.023  38187.43    0.00    1.69239  17.03
   0   5   0 o  138.248    144.743     0.00    1.67015   0.23
   2   3   2 o  1651.360   1788.854   180.00   1.66726   4.72
   3   2   2 o  157.500    170.931     0.00    1.66726   0.46
   0   1   4 o  510.607    484.348    180.00   1.65867   1.40
   2   2   3 o  34.297     100.709    180.00   1.64740   0.08
   0   5   1 o  1136.665   1142.671    0.00    1.62153   2.95
   1   3   3 o  1894.929   1784.312   180.00   1.61625   4.93
   3   1   3 o  1476.056   1387.501   180.00   1.61625   3.95
   3   3   0 o  1576.750   1347.455    0.00    1.60710   2.09
   1   4   2 o  1072.849   937.089     0.00    1.60452   2.89
   4   1   2 o  871.404    762.250     0.00    1.60452   2.32
   1   1   4 o  46.250     36.265      0.00    1.59686   0.12
   4   2   0 o  3225.594   3206.139   180.00   1.57814   4.06
   2   4   0 o  57.018     56.558     180.00   1.57814   0.10
   0   2   4 o  19.688     26.536     180.00   1.56845   0.08
   3   3   1 o  1415.794   1539.031    0.00    1.56364   3.55
   4   2   1 o  816.872    817.745    180.00   1.53693   1.99
   2   4   1 o  966.969    967.967    180.00   1.53693   2.28
   0   4   3 o   1.375      1.284     180.00   1.53243   0.01
   1   5   0 o  1565.033   1364.167   180.00   1.49984   1.77
   5   1   0 o  26.723     22.592      0.00    1.49984   0.04
   0   5   2 o  2861.238   2867.636   180.00   1.49774   6.43
   2   1   4 o  1546.176   1572.473   180.00   1.49151   3.38
   1   2   4 o  737.691    750.952    180.00   1.49151   1.70
   1   5   1 o  4784.108   4648.248   180.00   1.46433  10.24
   5   1   1 o  853.199    828.423    180.00   1.46433   1.87
   2   3   3 o  2685.776   2374.866   180.00   1.46043   5.62
   3   2   3 o  272.694    236.515    180.00   1.46043   0.65
   3   3   2 o  2135.219   1955.473    0.00    1.45177   4.58
   0   3   4 o  5295.431   4687.491    0.00    1.44609  11.06
   4   2   2 o  986.586    1044.484    0.00    1.43032   2.01
   2   4   2 o  2369.202   2504.615    0.00    1.43032   4.70
   1   4   3 o   9.662     11.288     180.00   1.41772   0.02
   4   1   3 o  321.589    379.588    180.00   1.41772   0.63
   0   6   0 o  206.864    442.328     0.00    1.39179   0.22
   2   2   4 o  -0.070      0.510     180.00   1.38513   0.00
   4   3   0 o  1276.857   1537.553    0.00    1.37285   1.20
   3   4   0 o  280.932    335.387    180.00   1.37285   0.25
   1   5   2 o  2066.678   2320.945    0.00    1.37125   3.79
   5   1   2 o  11.450     12.798     180.00   1.37125   0.02
   3   1   4 o  122.803    136.212     0.00    1.36646   0.20
   1   3   4 o   9.868     11.105     180.00   1.36646   0.02
   0   6   1 o  124.709    109.412     0.00    1.36328   0.24
   4   3   1 o  127.822    134.313    180.00   1.34547   0.22
   3   4   1 o  1524.518   1604.180    0.00    1.34547   2.68
   0   5   3 o  72.566     95.437      0.00    1.34244   0.12
   2   5   0 o  5146.623   5620.758    0.00    1.33719   4.49
   5   2   0 o  2385.565   2604.896    0.00    1.33719   2.08
   0   1   5 o  94.685     99.714      0.00    1.33646   0.16
   0   4   4 o  213.638    194.563     0.00    1.31467   0.38
   2   5   1 o  1148.700   1041.736   180.00   1.31184   1.95
   5   2   1 o  138.817    125.339    180.00   1.31184   0.25
   3   3   3 o  174.822    122.109    180.00   1.30904   0.32
   1   1   5 o  177.236    210.312     0.00    1.30349   0.29
   4   2   3 o  2062.211   1930.658    0.00    1.29325   3.32
   2   4   3 o  858.519    803.859     0.00    1.29325   1.38
   0   2   5 o  488.561    446.036     0.00    1.28789   0.76
   0   6   2 o  2222.093   1961.853    0.00    1.28722   3.69
   1   6   0 o  1040.926   1030.507   180.00   1.27348   0.81
   6   1   0 o  743.276    735.557    180.00   1.27348   0.60
   3   4   2 o   4.163      3.286      0.00    1.27219   0.02
   4   3   2 o  3716.487   3400.892   180.00   1.27219   5.79
   3   2   4 o  1625.151   1311.861   180.00   1.26836   2.51
   2   3   4 o  107.932    86.623      0.00    1.26836   0.17
   1   6   1 o  74.521     63.152     180.00   1.25152   0.12
   6   1   1 o  470.021    403.414    180.00   1.25152   0.70
   5   1   3 o  283.618    237.680     0.00    1.24909   0.47
   1   5   3 o  3475.997   2958.332    0.00    1.24909   5.27
   1   2   5 o  3066.357   2753.809   180.00   1.24427   4.61
   2   1   5 o  1330.906   1194.263   180.00   1.24427   2.02
   5   2   2 o  7017.514   6265.312    0.00    1.24366  10.47
   2   5   2 o  805.450    714.366     0.00    1.24366   1.27
   4   1   4 o  2199.896   1811.787    0.00    1.24008   3.30
   1   4   4 o  2607.704   2153.726    0.00    1.24008   3.86
   0   3   5 o  288.593    129.701     0.00    1.21753   0.40
   4   4   0 o  6813.101   4419.878    0.00    1.20533   4.86
   3   5   0 o  19.535     15.347     180.00   1.19296   0.01
   5   3   0 o  1704.868   1295.424    0.00    1.19296   1.20
   0   7   0 o  180.518    135.723     0.00    1.19296   0.13
   1   6   2 o  16.997     13.103      0.00    1.19191   0.02
   6   1   2 o  1526.171   1189.213    0.00    1.19191   2.08
   0   5   4 o  385.573    284.602     0.00    1.18876   0.53
   4   4   1 o  1162.577   1088.519   180.00   1.18666   1.57
   0   6   3 o  978.859    721.724    180.00   1.18459   1.33
   2   2   5 o  266.200    121.192    180.00   1.18047   0.35
   0   7   1 o  20.022     16.722      0.00    1.17486   0.03
   5   3   1 o  106.553    91.305      0.00    1.17486   0.14
   3   5   1 o  131.653    112.568    180.00   1.17486   0.18
   4   3   3 o  17.072     15.687     180.00   1.17285   0.02
   3   4   3 o  3027.537   2772.608   180.00   1.17285   4.02
   3   1   5 o  768.043    637.804     0.00    1.16885   1.03
   1   3   5 o  119.845    101.352    180.00   1.16885   0.15
   3   3   4 o  913.219    624.015     0.00    1.16538   1.20
   6   2   0 o  215.922    181.427    180.00   1.15804   0.15
   2   6   0 o  76.561     65.620     180.00   1.15804   0.05
   4   2   4 o  2374.172   2088.807   180.00   1.15419   3.14
   2   4   4 o  1950.187   1716.567   180.00   1.15419   2.57
   5   2   3 o  129.595    83.874      0.00    1.15037   0.18
   2   5   3 o  1872.648   1245.983    0.00    1.15037   2.43
   6   2   1 o   3.286      0.471     180.00   1.14146   0.01
   2   6   1 o  414.976    131.256     0.00    1.14146   0.52
   0   4   5 o  253.780    109.430     0.00    1.13594   0.32
   4   4   2 o  157.507    79.880     180.00   1.13548   0.20
   0   0   6 o  10684.083  9448.476   180.00   1.12826   2.23
   5   3   2 o  2544.597   2348.372   180.00   1.12513   3.29
   3   5   2 o  443.105    409.473    180.00   1.12513   0.56
   0   7   2 o  1444.458   1334.203   180.00   1.12513   1.85
   5   1   4 o  152.763    118.817    180.00   1.12248   0.21
   1   5   4 o  2885.219   2297.178   180.00   1.12248   3.64
   0   1   6 o  533.352    229.096    180.00   1.11810   0.67
   6   1   3 o  471.897    346.759     0.00    1.10905   0.57
   1   6   3 o  82.725     60.579     180.00   1.10905   0.10
   7   1   0 o  3291.960   3025.119    0.00    1.10608   2.13
   1   7   0 o  2122.580   1952.199    0.00    1.10608   1.36
   2   3   5 o  798.417    701.133     0.00    1.10567   1.00
   3   2   5 o  2539.981   2233.770    0.00    1.10567   3.16
   1   1   6 o  3934.367   3139.462    0.00    1.09858   4.85
   2   6   2 o  560.946    407.702    180.00   1.09569   0.68
   6   2   2 o  168.022    120.031     0.00    1.09569   0.21
   1   7   1 o  270.707    158.857    180.00   1.09161   0.33
   7   1   1 o  205.954    123.437     0.00    1.09161   0.25
   0   2   6 o  847.778    306.134    180.00   1.08919   0.99
   1   4   5 o  13.249      2.710     180.00   1.08678   0.02
   4   1   5 o   5.094      1.396     180.00   1.08678   0.01
   0   6   4 o  845.996    251.221     0.00    1.07497   0.98
   4   5   0 o  559.148    219.169     0.00    1.06920   0.32
   5   4   0 o  165.947    63.243     180.00   1.06920   0.10
   4   3   4 o  1199.334   730.185     0.00    1.06617   1.41
   3   4   4 o  558.546    341.286    180.00   1.06617   0.65
   4   4   3 o  74.384     27.869      0.00    1.06316   0.09
   1   2   6 o   3.284      1.409      0.00    1.06242   0.00
   2   1   6 o  352.229    157.887    180.00   1.06242   0.41
   4   5   1 o  230.007    215.883    180.00   1.05611   0.28
   5   4   1 o  731.216    687.642     0.00    1.05611   0.87
   5   3   3 o  54.895     46.131     180.00   1.05465   0.07
   3   5   3 o  416.911    351.370     0.00    1.05465   0.49
   0   7   3 o  605.909    509.873    180.00   1.05465   0.72
   1   7   2 o  1239.835   1217.954    0.00    1.05137   1.49
   7   1   2 o  21.615     21.219     180.00   1.05137   0.03
   6   3   0 o  36.263     35.691     180.00   1.05209   0.02
   3   6   0 o  42.033     41.374     180.00   1.05209   0.02
   5   2   4 o  35.462     36.557      0.00    1.04921   0.05
   2   5   4 o  1491.313   1530.314    0.00    1.04921   1.79
   0   5   5 o  789.758    788.589     0.00    1.05174   0.92
   0   3   6 o  87.226     99.019     180.00   1.04563   0.11
   0   8   0 o  2656.594   2914.498    0.00    1.04384   1.61
   6   3   1 o  391.932    389.449     0.00    1.03961   0.48
   3   6   1 o  3211.790   3191.650    0.00    1.03961   3.87
   3   3   5 o  859.349    938.236     0.00    1.03544   1.04
   0   8   1 o   5.535      4.365      0.00    1.03165   0.01
   2   6   3 o  87.535     138.155     0.00    1.03029   0.10
   6   2   3 o   3.090      5.225      0.00    1.03029   0.00
   4   2   5 o  364.012    285.235    180.00   1.02757   0.44
   2   4   5 o  416.862    330.128    180.00   1.02757   0.49
   2   2   6 o  1882.657   1923.257    0.00    1.02187   2.26
   2   7   0 o  113.851    149.552    180.00   1.02021   0.08
   7   2   0 o  570.695    738.955    180.00   1.02021   0.36
   5   4   2 o  -0.123      1.033     180.00   1.01955   0.00
   4   5   2 o   5.799     10.056      0.00    1.01955   0.01
   6   1   4 o  1349.645   1410.637   180.00   1.01757   1.62
   1   6   4 o  487.625    509.751    180.00   1.01757   0.59
   1   3   6 o  139.327    155.951    180.00   1.01431   0.19
   3   1   6 o  1729.213   1908.614   180.00   1.01431   2.02
   7   2   1 o  176.645    196.603     0.00    1.00881   0.23
   2   7   1 o  247.057    275.131     0.00    1.00881   0.32
   1   5   5 o  2122.798   2126.062   180.00   1.00500   2.56
   5   1   5 o  434.528    435.215    180.00   1.00500   0.53
   3   6   2 o  3759.842   3530.059    0.00    1.00468   4.53
   6   3   2 o  2403.379   2255.120    0.00    1.00468   2.93
   0   8   2 o  2241.047   2354.005   180.00   0.99749   2.74
   1   7   3 o  84.597     85.979      0.00    0.99318   0.11
   7   1   3 o  872.010    885.025    180.00   0.99318   1.01
   0   4   6 o  1106.771   945.281    180.00   0.99258   1.37
   4   4   4 o  2727.576   2887.639    0.00    0.98178   3.39
   8   1   0 o  241.362    295.358    180.00   0.97738   0.14
   1   8   0 o  458.922    562.542     0.00    0.97738   0.27
   7   2   2 o  80.360     102.666     0.00    0.97680   0.11
   2   7   2 o  28.519     36.368      0.00    0.97680   0.04
   0   7   4 o  103.377    127.273     0.00    0.97506   0.13
   3   5   4 o   2.930      3.697     180.00   0.97506   0.00
   5   3   4 o  500.565    617.877     0.00    0.97506   0.63
   3   2   6 o  88.474     78.413      0.00    0.97219   0.10
   2   3   6 o  768.070    675.772    180.00   0.97219   0.93
   0   6   5 o  19.387     16.608      0.00    0.97047   0.03
   1   8   1 o  128.539    192.728    180.00   0.96735   0.16
   8   1   1 o  36.923     53.249     180.00   0.96735   0.04
   5   4   3 o  215.627    177.655    180.00   0.96623   0.26
   4   5   3 o  154.683    126.928     0.00    0.96623   0.19
   5   5   0 o  1324.653   1313.652    0.00    0.96426   0.80
   3   4   5 o  435.194    427.186     0.00    0.96399   0.53
   4   3   5 o  100.001    98.233     180.00   0.96399   0.12
   0   1   7 o  45.687     20.730     180.00   0.96066   0.05
   4   1   6 o  286.326    254.860     0.00    0.95928   0.34
   1   4   6 o  61.039     53.601      0.00    0.95928   0.08
   6   4   0 o  231.999    348.587    180.00   0.95790   0.15
   4   6   0 o  96.713     143.786     0.00    0.95790   0.06
   2   6   4 o   6.287      7.692     180.00   0.95571   0.01
   6   2   4 o  390.422    447.216    180.00   0.95571   0.51
   5   5   1 o  719.829    846.055    180.00   0.95463   0.90
   3   6   3 o  1660.297   1741.608   180.00   0.95354   2.09
   6   3   3 o  20.184     21.279      0.00    0.95354   0.03
   2   5   5 o  287.326    398.625    180.00   0.95139   0.38
   5   2   5 o  38.724     55.159     180.00   0.95139   0.06
   6   4   1 o   3.142      4.341     180.00   0.94845   0.00
   4   6   1 o  15.238     20.722      0.00    0.94845   0.02
   1   1   7 o  28.883     38.703      0.00    0.94819   0.04
   0   8   3 o  22.435     24.741      0.00    0.94739   0.03
   0   2   7 o  20.212      5.882      0.00    0.94214   0.02
   3   7   0 o  785.333    443.596    180.00   0.93953   0.48
   7   3   0 o  320.817    180.895     0.00    0.93953   0.20
   1   8   2 o   2.731      0.934      0.00    0.93902   0.01
   8   1   2 o  11.102      7.760     180.00   0.93902   0.02
   0   5   6 o  862.790    742.478    180.00   0.93492   1.11
   7   3   1 o  197.304    163.041     0.00    0.93061   0.26
   3   7   1 o  50.999     40.925      0.00    0.93061   0.08
   7   2   3 o  368.222    460.027    180.00   0.92961   0.49
   2   7   3 o  148.783    188.532    180.00   0.92961   0.21
   0   9   0 o  158.689    274.461     0.00    0.92786   0.12
   6   1   5 o  108.231    164.432    180.00   0.92762   0.14
   1   6   5 o  51.225     78.476     180.00   0.92762   0.07
   5   5   2 o  1082.047   1548.460    0.00    0.92736   1.46
   7   1   4 o  1828.321   2096.467    0.00    0.92588   2.44
   1   7   4 o  405.136    467.402     0.00    0.92588   0.57
   2   1   7 o  811.016    834.145     0.00    0.92465   1.06
   1   2   7 o  1249.691   1284.891    0.00    0.92465   1.62
   3   3   6 o  684.152    622.887     0.00    0.92342   0.90
   4   6   2 o  11.294     10.180     180.00   0.92170   0.02
   6   4   2 o   0.409      0.303      0.00    0.92170   0.00
   0   9   1 o  469.462    438.751     0.00    0.91927   0.62
   4   2   6 o  244.796    221.918     0.00    0.91782   0.31
   2   4   6 o  17.057     15.566     180.00   0.91782   0.02
   0   3   7 o  227.422    98.885     180.00   0.91352   0.28
   2   8   0 o  1135.720   905.372     0.00    0.91114   0.76
   8   2   0 o  897.846    723.032     0.00    0.91114   0.58
   3   7   2 o   3.606      1.655     180.00   0.90530   0.00
   7   3   2 o  191.425    66.372     180.00   0.90530   0.25
   5   4   4 o  214.679    143.070    180.00   0.90392   0.28
   4   5   4 o  90.346     59.206     180.00   0.90392   0.12
   2   8   1 o   0.575      0.988      0.00    0.90300   0.00
   8   2   1 o  241.059    288.207     0.00    0.90300   0.33
   5   1   6 o  226.941    217.655    180.00   0.90163   0.30
   1   5   6 o  78.183     74.872      0.00    0.90163   0.11
   4   4   5 o  989.645    785.550    180.00   0.90026   1.30
   2   2   7 o   9.376      2.955      0.00    0.89755   0.01
   1   8   3 o  274.782    132.648     0.00    0.89687   0.36
   8   1   3 o   7.032      3.155     180.00   0.89687   0.01
   3   5   5 o  16.325     15.439     180.00   0.89507   0.02
   5   3   5 o  35.486     33.635      0.00    0.89507   0.05
   0   7   5 o   6.006      5.736     180.00   0.89507   0.01
   0   9   2 o  1197.844   1119.084    0.00    0.89485   1.69
   6   3   4 o   3.179      2.055     180.00   0.89351   0.01
   3   6   4 o  88.122     62.191     180.00   0.89351   0.12
   1   3   7 o  130.700    76.449     180.00   0.89241   0.18
   3   1   7 o  745.480    434.740    180.00   0.89241   1.01
   0   8   4 o  1159.396   1014.849    0.00    0.88844   1.64
   5   5   3 o  956.216    601.109     0.00    0.88670   1.33
   2   6   5 o  216.269    181.257     0.00    0.88004   0.30
   6   2   5 o   1.447      1.042      0.00    0.88004   0.00
   4   6   3 o  104.687    29.350     180.00   0.88174   0.14
   6   4   3 o   3.694      0.936      0.00    0.88174   0.01
   8   2   2 o  2104.184   1749.258    0.00    0.87982   3.09
   2   8   2 o  285.912    236.666     0.00    0.87982   0.43
   0   4   7 o  59.850     38.370     180.00   0.87750   0.09
   0   6   6 o  1008.961   889.355     0.00    0.87645   1.51
   6   5   0 o  1308.966   1207.194   180.00   0.87540   0.96
   5   6   0 o  11.412     10.461     180.00   0.87540   0.01
   9   1   0 o  267.804    246.675    180.00   0.87540   0.20
   1   9   0 o  241.732    222.355    180.00   0.87540   0.18
   7   2   4 o  684.083    548.410    180.00   0.87373   1.04
   2   7   4 o  339.439    271.593    180.00   0.87373   0.52
   3   4   6 o  29.619     20.010     180.00   0.87166   0.06
   4   3   6 o  1696.910   1268.278   180.00   0.87166   2.53
_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               8.351
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
