data_REFINE_publ

_pd_block_id
  2008-04-03T17:43|REFINE|La2WO6|Overall

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2008-04-03T17:43
_audit_author_name                     La2WO6
_audit_update_record
; 2008-04-03T17:43  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
data_REFINE_overall

_refine_ls_shift/su_max                0.37
_refine_ls_shift/su_mean               0.05
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           81
_refine_ls_goodness_of_fit_all         1.93
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full

# pointers to the phase blocks
loop_   _pd_phase_block_id
      2008-04-03T17:43|REFINE_phase1|La2WO6||
# pointers to the diffraction patterns
loop_   _pd_block_diffractogram_id
      ?

# Information for phase 1
data_REFINE_phase_1

_pd_block_id
  2008-04-03T17:43|REFINE_phase1|La2WO6||

#==============================================================================
# 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 D:/store/GSASBoth/La36W18O108.cif"
_cell_length_a                         9.044074(18)
_cell_length_b                         9.044074
_cell_length_c                         32.68227(12)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           2315.107(11)
_symmetry_cell_setting                 hexagonal
_symmetry_space_group_name_H-M         "P -6 2 c"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 y-x,-x,-z+1/2 
       3 -y,x-y,+z 
       4 +x,+y,-z+1/2 
       5 y-x,-x,+z 
       6 -y,x-y,-z+1/2 
       7 x-y,-y,-z 
       8 -x,y-x,+z+1/2 
       9 +y,+x,-z 
      10 x-y,-y,+z+1/2 
      11 -x,y-x,-z 
      12 +y,+x,+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
W+6
W1      0.0          0.0          0.41637(17)  1.0        Uiso   0.00077(7)    4
W+6
W2      0.66667      0.33333      0.33432(13)  1.0        Uiso   0.00077(7)    4
W+6
W3      0.33333      0.66667      0.50395(11)  1.0        Uiso   0.00077(7)    4
W+6
W4      0.0          0.0          0.25         1.0        Uiso   0.00077(7)    2
W+6
W5      0.33333      0.66667      0.36545(12)  1.0        Uiso   0.00077(7)    4
La+3
La1     0.96647(24)  0.24038(28)  0.66787(12)  1.0        Uiso   0.00077(7)   12
La+3
La2     0.57515(31)  0.96061(26)  0.58407(10)  1.0        Uiso   0.00077(7)   12
La+3
La3     0.9419(4)    0.5719(5)    0.25         1.0        Uiso   0.00077(7)    6
La+3
La4     0.2562(5)    0.0          0.0          1.0        Uiso   0.00077(7)    6
O-2
O1      0.1794(6)    0.1604(6)    0.28840(19)  1.0        Uiso   0.00077(7)   12
O-2
O2      0.9711(6)    0.8222(7)    0.95126(19)  1.0        Uiso   0.00077(7)   12
O-2
O3      0.1716(6)    0.1444(6)    0.37788(18)  1.0        Uiso   0.00077(7)   12
O-2
O4      0.1763(7)    0.4965(6)    0.86822(19)  1.0        Uiso   0.00077(7)   12
O-2
O5      0.1833(7)    0.4940(6)    0.70585(20)  1.0        Uiso   0.00077(7)   12
O-2
O6      0.7122(6)    0.5259(7)    0.89413(18)  1.0        Uiso   0.00077(7)   12
O-2
O7      0.5163(6)    0.3743(6)    0.67466(20)  1.0        Uiso   0.00077(7)   12
O-2
O8      0.4783(6)    0.1888(7)    0.45458(17)  1.0        Uiso   0.00077(7)   12
O-2
O9      0.1473(6)    0.5952(6)    0.47621(20)  1.0        Uiso   0.00077(7)   12

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   W+6 18.0        
                   La+3 36.0        
                   O-2 108.0       
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "La2 O6 W"
_chemical_formula_weight               557.66
_cell_formula_units_Z                  18

# 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
  W1        La1               3.614(5)  .      7_456  N
  W1        La1               3.614(5)  .      9_546  N
  W1        La1               3.614(5)  .     11_666  N
  W1        La2             3.6773(30)  .      7_566  N
  W1        La2             3.6773(30)  .      9_446  N
  W1        La2             3.6773(30)  .     11_656  N
  W1        La4               3.583(5)  .      2_555  N
  W1        La4               3.583(5)  .      4_555  N
  W1        La4               3.583(5)  .      6_555  N
  W1        O2                1.880(7)  .      8_654  N
  W1        O2                1.880(7)  .     10_564  N
  W1        O2                1.880(7)  .     12_444  N
  W1        O3                1.915(6)  .      1_555  N
  W1        O3                1.915(6)  .      3_555  N
  W1        O3                1.915(6)  .      5_555  N
  W2        La1             3.6174(18)  .      7_566  N
  W2        La1             3.6174(18)  .      9_546  N
  W2        La1             3.6174(18)  .     11_766  N
  W2        La2               3.626(4)  .      7_666  N
  W2        La2               3.626(4)  .      9_556  N
  W2        La2               3.626(4)  .     11_656  N
  W2        La3               3.616(4)  .      1_555  N
  W2        La3               3.616(4)  .      2_665  N
  W2        La3               3.616(4)  .      3_655  N
  W2        O4                1.851(6)  .      8_654  N
  W2        O4                1.851(6)  .     10_664  N
  W2        O4                1.851(6)  .     12_554  N
  W2        O5                1.971(6)  .      7_666  N
  W2        O5                1.971(6)  .      9_556  N
  W2        O5                1.971(6)  .     11_656  N
  W3        La2               3.591(4)  .      1_555  N
  W3        La2               3.591(4)  .      3_665  N
  W3        La2               3.591(4)  .      5_565  N
  W3        La4             3.4197(26)  .      2_665  N
  W3        La4             3.4197(26)  .      4_565  N
  W3        La4             3.4197(26)  .      6_555  N
  W3        O8                2.054(5)  .      7_566  N
  W3        O8                2.054(5)  .      9_556  N
  W3        O8                2.054(5)  .     11_666  N
  W3        O9                1.727(6)  .      1_555  N
  W3        O9                1.727(6)  .      3_665  N
  W3        O9                1.727(6)  .      5_565  N
  W4        La1             3.5612(34)  .      7_456  N
  W4        La1             3.5612(34)  .      8_664  N
  W4        La1             3.5612(34)  .      9_546  N
  W4        La1             3.5612(34)  .     10_454  N
  W4        La1             3.5612(34)  .     11_666  N
  W4        La1             3.5612(34)  .     12_544  N
  W4        La3               3.638(4)  .      1_445  N
  W4        La3               3.638(4)  .      2_565  N
  W4        La3               3.638(4)  .      3_655  N
  W4        O1                1.990(5)  .      1_555  N
  W4        O1                1.990(5)  .      2_555  N
  W4        O1                1.990(5)  .      3_555  N
  W4        O1                1.990(5)  .      4_555  N
  W4        O1                1.990(5)  .      5_555  N
  W4        O1                1.990(5)  .      6_555  N
  W5        La1             3.3947(31)  .      7_566  N
  W5        La1             3.3947(31)  .      9_556  N
  W5        La1             3.3947(31)  .     11_666  N
  W5        La2             3.4612(33)  .      7_676  N
  W5        La2             3.4612(33)  .      9_456  N
  W5        La2             3.4612(33)  .     11_656  N
  W5        O6                1.834(6)  .      8_664  N
  W5        O6                1.834(6)  .     10_564  N
  W5        O6                1.834(6)  .     12_554  N
  W5        O7                2.052(7)  .      7_566  N
  W5        O7                2.052(7)  .      9_556  N
  W5        O7                2.052(7)  .     11_666  N
  La1       W1                3.614(5)  .      7_656  N
  La1       W2              3.6174(18)  .      7_666  N
  La1       W4              3.5612(34)  .      7_656  N
  La1       W5              3.3947(31)  .      7_666  N
  La1       La1               4.054(5)  .      3_645  N
  La1       La1               4.054(5)  .      5_765  N
  La1       La2               4.142(5)  .      3_765  N
  La1       La3               4.149(5)  .      7_666  N
  La1       O1                2.528(7)  .      9_656  N
  La1       O1                2.488(7)  .     11_656  N
  La1       O3                2.493(7)  .      9_656  N
  La1       O3                2.575(7)  .     11_656  N
  La1       O4                2.442(5)  .      4_656  N
  La1       O5                2.480(5)  .      1_655  N
  La1       O6                2.606(7)  .      2_666  N
  La1       O7                2.756(5)  .      3_655  N
  La1       O7                2.831(5)  .      5_665  N
  La2       W1              3.6773(30)  .      7_666  N
  La2       W2                3.626(4)  .      7_566  N
  La2       W3                3.591(4)  .      1_555  N
  La2       W5              3.4612(33)  .      7_676  N
  La2       La1               4.142(5)  .      5_675  N
  La2       La4             4.0880(32)  .      2_665  N
  La2       La4               4.126(4)  .      4_565  N
  La2       O2                2.530(7)  .      2_676  N
  La2       O3                2.560(5)  .     11_666  N
  La2       O4                2.534(7)  .      2_566  N
  La2       O4                2.767(7)  .      6_666  N
  La2       O6                2.745(6)  .      2_676  N
  La2       O6                2.715(6)  .      6_666  N
  La2       O8                2.570(7)  .      7_566  N
  La2       O8                2.419(7)  .     11_666  N
  La2       O9                2.542(7)  .      9_566  N
  La3       W2                3.616(4)  .      1_555  N
  La3       W2                3.616(4)  .      2_665  N
  La3       W4                3.638(4)  .      1_665  N
  La3       La1               4.149(5)  .      7_566  N
  La3       La1               4.149(5)  .     10_564  N
  La3       La3               4.054(5)  .      2_665  N
  La3       La3               4.054(5)  .      3_655  N
  La3       O1                2.442(6)  .      2_665  N
  La3       O1                2.442(6)  .      5_665  N
  La3       O5                2.509(7)  .      7_666  N
  La3       O5                2.504(7)  .      8_654  N
  La3       O5                2.509(7)  .     10_664  N
  La3       O5                2.504(7)  .     11_656  N
  La3       O7                2.949(7)  .      7_666  N
  La3       O7                2.949(7)  .     10_664  N
  La4       W1                3.583(5)  .      2_555  N
  La4       W1                3.583(5)  .      8_554  N
  La4       W3              3.4197(26)  .      2_555  N
  La4       W3              3.4197(26)  .      8_654  N
  La4       La2               4.126(4)  .      4_545  N
  La4       La2             4.0880(32)  .      6_655  N
  La4       La2             4.0880(32)  .      8_654  N
  La4       La2               4.126(4)  .     10_664  N
  La4       La4               4.014(7)  .      3_555  N
  La4       La4               4.014(7)  .      5_555  N
  La4       O2                2.761(6)  .      1_444  N
  La4       O2                2.410(6)  .      3_654  N
  La4       O2                2.761(6)  .      7_566  N
  La4       O2                2.410(6)  .     11_656  N
  La4       O8                2.393(5)  .      4_555  N
  La4       O8                2.393(5)  .     10_554  N
  La4       O9                2.774(6)  .      2_555  N
  La4       O9                2.774(6)  .     12_554  N
  O1        W4                1.990(5)  .      1_555  N
  O1        La1               2.528(7)  .      9_546  N
  O1        La1               2.488(7)  .     11_666  N
  O1        La3               2.442(6)  .      3_655  N
  O2        W1                1.880(7)  .      8_665  N
  O2        La2               2.530(7)  .      6_766  N
  O2        La4               2.761(6)  .      1_666  N
  O2        La4               2.410(6)  .      5_666  N
  O3        W1                1.915(6)  .      1_555  N
  O3        La1               2.493(7)  .      9_546  N
  O3        La1               2.575(7)  .     11_666  N
  O3        La2               2.560(5)  .     11_656  N
  O4        W2                1.851(6)  .      8_665  N
  O4        La1               2.442(5)  .      4_456  N
  O4        La2               2.767(7)  .      2_566  N
  O4        La2               2.534(7)  .      6_666  N
  O5        W2                1.971(6)  .      7_566  N
  O5        La1               2.480(5)  .      1_455  N
  O5        La3               2.509(7)  .      7_566  N
  O5        La3               2.504(7)  .      8_665  N
  O6        W5                1.834(6)  .      8_655  N
  O6        La1               2.606(7)  .      6_656  N
  O6        La2               2.715(6)  .      2_566  N
  O6        La2               2.745(6)  .      6_766  N
  O7        W5                2.052(7)  .      7_666  N
  O7        La1               2.831(5)  .      3_655  N
  O7        La1               2.756(5)  .      5_665  N
  O7        La3               2.949(7)  .      7_566  N
  O8        W3                2.054(5)  .      7_666  N
  O8        La2               2.570(7)  .      7_666  N
  O8        La2               2.419(7)  .     11_656  N
  O8        La4               2.393(5)  .      4_555  N
  O9        W3                1.727(6)  .      1_555  N
  O9        La2               2.542(7)  .      9_456  N
  O9        La4               2.774(6)  .      6_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
  O2        W1        O2               87.02(33)      8_654  .     10_564  N
  O2        W1        O2               87.02(33)      8_654  .     12_444  N
  O2        W1        O3              122.10(25)      8_654  .      1_555  N
  O2        W1        O3              146.94(27)      8_654  .      3_555  N
  O2        W1        O3               79.95(25)      8_654  .      5_555  N
  O2        W1        O2               87.02(33)     10_564  .     12_444  N
  O2        W1        O3               79.95(25)     10_564  .      1_555  N
  O2        W1        O3              122.10(25)     10_564  .      3_555  N
  O2        W1        O3              146.94(27)     10_564  .      5_555  N
  O2        W1        O3              146.94(27)     12_444  .      1_555  N
  O2        W1        O3               79.95(25)     12_444  .      3_555  N
  O2        W1        O3              122.10(25)     12_444  .      5_555  N
  O3        W1        O3               81.55(30)      1_555  .      3_555  N
  O3        W1        O3               81.55(30)      1_555  .      5_555  N
  O3        W1        O3               81.55(30)      3_555  .      5_555  N
  O4        W2        O4               87.87(29)      8_654  .     10_664  N
  O4        W2        O4               87.87(29)      8_654  .     12_554  N
  O4        W2        O5              132.07(30)      8_654  .      7_666  N
  O4        W2        O5              136.38(30)      8_654  .      9_556  N
  O4        W2        O5               78.57(24)      8_654  .     11_656  N
  O4        W2        O4               87.87(29)     10_664  .     12_554  N
  O4        W2        O5               78.57(24)     10_664  .      7_666  N
  O4        W2        O5              132.07(30)     10_664  .      9_556  N
  O4        W2        O5              136.38(30)     10_664  .     11_656  N
  O4        W2        O5              136.38(30)     12_554  .      7_666  N
  O4        W2        O5               78.57(24)     12_554  .      9_556  N
  O4        W2        O5              132.08(30)     12_554  .     11_656  N
  O5        W2        O5               80.48(28)      7_666  .      9_556  N
  O5        W2        O5               80.48(28)      7_666  .     11_656  N
  O5        W2        O5               80.48(28)      9_556  .     11_656  N
  O8        W3        O8               81.21(24)      7_566  .      9_556  N
  O8        W3        O8               81.21(24)      7_566  .     11_666  N
  O8        W3        O9               97.06(29)      7_566  .      1_555  N
  O8        W3        O9              167.71(29)      7_566  .      3_665  N
  O8        W3        O9               86.50(24)      7_566  .      5_565  N
  O8        W3        O8               81.21(24)      9_556  .     11_666  N
  O8        W3        O9               86.50(24)      9_556  .      1_555  N
  O8        W3        O9               97.06(29)      9_556  .      3_665  N
  O8        W3        O9              167.71(29)      9_556  .      5_565  N
  O8        W3        O9              167.71(29)     11_666  .      1_555  N
  O8        W3        O9               86.50(24)     11_666  .      3_665  N
  O8        W3        O9               97.06(29)     11_666  .      5_565  N
  O9        W3        O9               94.97(31)      1_555  .      3_665  N
  O9        W3        O9               94.97(31)      1_555  .      5_565  N
  O9        W3        O9               94.97(31)      3_665  .      5_565  N
  O1        W4        O1              134.34(11)      1_555  .      2_555  N
  O1        W4        O1               84.45(23)      1_555  .      3_555  N
  O1        W4        O1               78.21(31)      1_555  .      4_555  N
  O1        W4        O1               84.45(23)      1_555  .      5_555  N
  O1        W4        O1              134.34(11)      1_555  .      6_555  N
  O1        W4        O1              134.34(11)      2_555  .      3_555  N
  O1        W4        O1               84.45(23)      2_555  .      4_555  N
  O1        W4        O1               78.21(31)      2_555  .      5_555  N
  O1        W4        O1               84.45(23)      2_555  .      6_555  N
  O1        W4        O1              134.34(11)      3_555  .      4_555  N
  O1        W4        O1               84.45(23)      3_555  .      5_555  N
  O1        W4        O1               78.21(31)      3_555  .      6_555  N
  O1        W4        O1              134.34(11)      4_555  .      5_555  N
  O1        W4        O1               84.45(23)      4_555  .      6_555  N
  O1        W4        O1              134.34(11)      5_555  .      6_555  N
  O6        W5        O6               96.22(29)      8_664  .     10_564  N
  O6        W5        O6               96.22(29)      8_664  .     12_554  N
  O6        W5        O7               89.00(21)      8_664  .      7_566  N
  O6        W5        O7              170.95(32)      8_664  .      9_556  N
  O6        W5        O7               90.54(26)      8_664  .     11_666  N
  O6        W5        O6               96.22(29)     10_564  .     12_554  N
  O6        W5        O7               90.54(26)     10_564  .      7_566  N
  O6        W5        O7               89.00(21)     10_564  .      9_556  N
  O6        W5        O7              170.95(32)     10_564  .     11_666  N
  O6        W5        O7              170.95(32)     12_554  .      7_566  N
  O6        W5        O7               90.54(26)     12_554  .      9_556  N
  O6        W5        O7               89.00(21)     12_554  .     11_666  N
  O7        W5        O7               83.55(30)      7_566  .      9_556  N
  O7        W5        O7               83.55(30)      7_566  .     11_666  N
  O7        W5        O7               83.55(30)      9_556  .     11_666  N
  O1        La1       O1               64.42(21)      9_656  .     11_656  N
  O1        La1       O3               71.33(21)      9_656  .      9_656  N
  O1        La1       O3              100.75(19)      9_656  .     11_656  N
  O1        La1       O4              100.68(20)      9_656  .      4_656  N
  O1        La1       O5               66.71(20)      9_656  .      1_655  N
  O1        La1       O6              163.39(25)      9_656  .      2_666  N
  O1        La1       O7              132.06(22)      9_656  .      3_655  N
  O1        La1       O3              102.32(20)     11_656  .      9_656  N
  O1        La1       O3               70.62(21)     11_656  .     11_656  N
  O1        La1       O4              165.04(22)     11_656  .      4_656  N
  O1        La1       O5              112.69(25)     11_656  .      1_655  N
  O1        La1       O6              121.80(19)     11_656  .      2_666  N
  O1        La1       O7               70.68(17)     11_656  .      3_655  N
  O3        La1       O3               59.14(21)      9_656  .     11_656  N
  O3        La1       O4               69.81(21)      9_656  .      4_656  N
  O3        La1       O5              102.74(20)      9_656  .      1_655  N
  O3        La1       O6               92.07(23)      9_656  .      2_666  N
  O3        La1       O7              136.45(21)      9_656  .      3_655  N
  O3        La1       O4              113.12(24)     11_656  .      4_656  N
  O3        La1       O5              161.37(22)     11_656  .      1_655  N
  O3        La1       O6               69.84(18)     11_656  .      2_666  N
  O3        La1       O7               78.75(18)     11_656  .      3_655  N
  O4        La1       O5               58.96(20)      4_656  .      1_655  N
  O4        La1       O6               72.09(22)      4_656  .      2_666  N
  O4        La1       O7              123.93(25)      4_656  .      3_655  N
  O5        La1       O6              118.43(21)      1_655  .      2_666  N
  O5        La1       O7              119.85(24)      1_655  .      3_655  N
  O6        La1       O7               61.09(21)      2_666  .      3_655  N
  O2        La2       O3               57.24(19)      2_676  .     11_666  N
  O2        La2       O4              160.94(21)      2_676  .      2_566  N
  O2        La2       O4              103.35(18)      2_676  .      6_666  N
  O2        La2       O6               73.00(18)      2_676  .      2_676  N
  O2        La2       O6              126.73(18)      2_676  .      6_666  N
  O2        La2       O8              120.90(23)      2_676  .      7_566  N
  O2        La2       O8               72.64(19)      2_676  .     11_666  N
  O2        La2       O9               75.53(19)      2_676  .      9_566  N
  O3        La2       O4              107.33(22)     11_666  .      2_566  N
  O3        La2       O4               63.88(19)     11_666  .      6_666  N
  O3        La2       O6               67.87(20)     11_666  .      2_676  N
  O3        La2       O6              118.06(21)     11_666  .      6_666  N
  O3        La2       O8              154.69(21)     11_666  .      7_566  N
  O3        La2       O8               92.87(21)     11_666  .     11_666  N
  O3        La2       O9              125.65(20)     11_666  .      9_566  N
  O4        La2       O4               57.76(20)      2_566  .      6_666  N
  O4        La2       O6              113.55(21)      2_566  .      2_676  N
  O4        La2       O6               68.89(18)      2_566  .      6_666  N
  O4        La2       O8               67.42(21)      2_566  .      7_566  N
  O4        La2       O8               99.02(19)      2_566  .     11_666  N
  O4        La2       O9              123.14(22)      2_566  .      9_566  N
  O4        La2       O6              122.71(21)      6_666  .      2_676  N
  O4        La2       O6              121.98(21)      6_666  .      6_666  N
  O4        La2       O8               94.69(17)      6_666  .      7_566  N
  O4        La2       O8               65.81(21)      6_666  .     11_666  N
  O4        La2       O9              162.33(22)      6_666  .      9_566  N
  O6        La2       O6               60.02(26)      2_676  .      6_666  N
  O6        La2       O8              137.40(20)      2_676  .      7_566  N
  O6        La2       O8              145.63(22)      2_676  .     11_666  N
  O6        La2       O9               74.25(17)      2_676  .      9_566  N
  O6        La2       O8               84.06(18)      6_666  .      7_566  N
  O6        La2       O8              148.73(20)      6_666  .     11_666  N
  O6        La2       O9               69.09(21)      6_666  .      9_566  N
  O8        La2       O8               64.74(21)      7_566  .     11_666  N
  O8        La2       O9               71.78(18)      7_566  .      9_566  N
  O8        La2       O9               97.53(23)     11_666  .      9_566  N
  O1        La3       O1               61.84(29)      2_665  .      5_665  N
  O1        La3       O5              102.09(25)      2_665  .      7_666  N
  O1        La3       O5              111.21(21)      2_665  .      8_654  N
  O1        La3       O5               67.57(21)      2_665  .     10_664  N
  O1        La3       O5              162.56(26)      2_665  .     11_656  N
  O1        La3       O5               67.57(21)      5_665  .      7_666  N
  O1        La3       O5              162.56(26)      5_665  .      8_654  N
  O1        La3       O5              102.09(25)      5_665  .     10_664  N
  O1        La3       O5              111.21(21)      5_665  .     11_656  N
  O5        La3       O5              100.32(22)      7_666  .      8_654  N
  O5        La3       O5               70.21(32)      7_666  .     10_664  N
  O5        La3       O5               61.07(21)      7_666  .     11_656  N
  O5        La3       O5               61.07(21)      8_654  .     10_664  N
  O5        La3       O5               70.38(32)      8_654  .     11_656  N
  O5        La3       O5              100.32(22)     10_664  .     11_656  N
  O2        La4       O2               59.61(29)      1_444  .      3_654  N
  O2        La4       O2              100.03(31)      1_444  .      7_566  N
  O2        La4       O2               76.62(23)      1_444  .     11_656  N
  O2        La4       O8              168.47(27)      1_444  .      4_555  N
  O2        La4       O8               68.94(22)      1_444  .     10_554  N
  O2        La4       O2               76.62(23)      3_654  .      7_566  N
  O2        La4       O2              109.99(29)      3_654  .     11_656  N
  O2        La4       O8              112.83(22)      3_654  .      4_555  N
  O2        La4       O8               99.55(19)      3_654  .     10_554  N
  O2        La4       O2               59.61(29)      7_566  .     11_656  N
  O2        La4       O8               68.94(22)      7_566  .      4_555  N
  O2        La4       O8              168.47(27)      7_566  .     10_554  N
  O2        La4       O8               99.55(19)     11_656  .      4_555  N
  O2        La4       O8              112.83(22)     11_656  .     10_554  N
  O8        La4       O8                122.3(4)      4_555  .     10_554  N
  W4        O1        La1             103.41(23)      1_555  .      9_546  N
  W4        O1        La1             104.82(24)      1_555  .     11_666  N
  W4        O1        La3             109.93(27)      1_555  .      3_655  N
  La1       O1        La1             107.82(27)      9_546  .     11_666  N
  La1       O1        La3             113.16(25)      9_546  .      3_655  N
  La1       O1        La3             116.58(24)     11_666  .      3_655  N
  W1        O2        La2             112.15(31)      8_665  .      6_766  N
  W1        O2        La4              99.32(19)      8_665  .      1_666  N
  W1        O2        La4             112.70(32)      8_665  .      5_666  N
  La2       O2        La4             101.08(23)      6_766  .      1_666  N
  La2       O2        La4             124.89(22)      6_766  .      5_666  N
  La4       O2        La4             101.59(24)      1_666  .      5_666  N
  W1        O3        La1             109.42(24)      1_555  .      9_546  N
  W1        O3        La1             106.25(27)      1_555  .     11_666  N
  W1        O3        La2             109.67(29)      1_555  .     11_656  N
  La1       O3        La1             106.24(26)      9_546  .     11_666  N
  La1       O3        La2             115.80(24)      9_546  .     11_656  N
  La1       O3        La2             109.00(22)     11_666  .     11_656  N
  W2        O4        La1             114.13(32)      8_665  .      4_456  N
  W2        O4        La2             101.62(26)      8_665  .      2_566  N
  W2        O4        La2             110.59(28)      8_665  .      6_666  N
  La1       O4        La2             110.35(25)      4_456  .      2_566  N
  La1       O4        La2             112.66(23)      4_456  .      6_666  N
  La2       O4        La2             106.68(25)      2_566  .      6_666  N
  W2        O5        La1             108.19(30)      7_566  .      1_455  N
  W2        O5        La3             107.01(26)      7_566  .      7_566  N
  W2        O5        La3             107.20(27)      7_566  .      8_665  N
  La1       O5        La3             112.54(25)      1_455  .      7_566  N
  La1       O5        La3             113.59(25)      1_455  .      8_665  N
  La3       O5        La3             107.97(25)      7_566  .      8_665  N
  W5        O6        La1              98.23(27)      8_655  .      6_656  N
  W5        O6        La2              97.16(18)      8_655  .      2_566  N
  W5        O6        La2              96.15(28)      8_655  .      6_766  N
  La1       O6        La2             102.20(23)      6_656  .      2_566  N
  La1       O6        La2             102.71(17)      6_656  .      6_766  N
  La2       O6        La2             149.65(27)      2_566  .      6_766  N
  W5        O7        La1              88.58(21)      7_666  .      5_665  N
  W3        O8        La2             101.30(27)      7_666  .      7_666  N
  W3        O8        La2             106.47(25)      7_666  .     11_656  N
  W3        O8        La4             100.25(24)      7_666  .      4_555  N
  La2       O8        La2             117.04(25)      7_666  .     11_656  N
  La2       O8        La4             112.45(25)      7_666  .      4_555  N
  La2       O8        La4             116.32(29)     11_656  .      4_555  N
  W3        O9        La2             157.18(31)      1_555  .      9_456  N
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
