data_BARUO3_6H_VT_37_publ

_pd_block_id
  2017-01-06T09:12|BARUO3_6H_VT_37|bjk|Overall

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2017-01-06T09:12
_audit_author_name                     bjk
_audit_update_record
; 2017-01-06T09:12  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_BARUO3_6H_VT_37_overall

_refine_ls_shift/su_max                0.44
_refine_ls_shift/su_mean               0.05
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           44
_refine_ls_goodness_of_fit_all         2.52
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full

# pointers to the phase blocks
loop_   _pd_phase_block_id
      2017-01-06T09:12|BARUO3_6H_VT_37_phase1|bjk||
# pointers to the diffraction patterns
loop_   _pd_block_diffractogram_id
      ?

# Information for phase 1
data_BARUO3_6H_VT_37_phase_1

_pd_block_id
  2017-01-06T09:12|BARUO3_6H_VT_37_phase1|bjk||

#==============================================================================
# 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 C:/Experiments/2016/AS_August2016/PD/BaRuO3_Paula/BaRuO3_6H/B"
_cell_length_a                         5.78926(30)
_cell_length_b                         5.78926
_cell_length_c                         14.2121(7)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           412.51(6)
_symmetry_cell_setting                 hexagonal
_symmetry_space_group_name_H-M         "P 63/m m c"
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 
       7 y-x,+y,+z 
       8 -x,y-x,+z+1/2 
       9 -y,-x,+z 
      10 x-y,-y,+z+1/2 
      11 +x,x-y,+z 
      12 +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 
      -7 x-y,-y,-z 
      -8 +x,x-y,-z+1/2 
      -9 +y,+x,-z 
     -10 y-x,+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
Ba
Ba1     0.0          0.0          0.25         1.0        Uiso   0.0275(7)     2
Ba
Ba2     0.3333       0.6667       0.09152(7)   1.0        Uiso   0.02342(31)   4
Ru
Ru1     0.0          0.0          0.0          1.0        Uiso   0.0083(6)     2
Ru
Ru2     0.3333       0.6667       0.65682(8)   1.0        Uiso   0.0252(4)     4
O-
O1      0.5177(7)   -0.5177(7)    0.25         1.0        Uiso   0.0443(12)    6
O-
O2      0.8281(7)   -0.8281(7)    0.0764(4)    1.0        Uiso   0.0443(12)   12

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   Ba  6.0        
                   Ru  6.0        
                   O- 18.0        
 
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum                  "Ba O3 Ru"
_chemical_formula_weight               286.40
_cell_formula_units_Z                  6

# 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
  Ba1       Ba2              4.0306(6)  .      1_445  N
  Ba1       Ba2              4.0302(6)  .      1_545  N
  Ba1       Ba2              4.0306(6)  .      1_555  N
  Ba1       Ba2              4.0302(6)  .     -2_455  N
  Ba1       Ba2              4.0306(6)  .     -2_555  N
  Ba1       Ba2              4.0306(6)  .     -2_565  N
  Ba1       Ru1            3.55304(18)  .      1_555  N
  Ba1       Ru1            3.55304(18)  .      2_555  N
  Ba1       Ru2              3.5954(5)  .      2_544  N
  Ba1       Ru2              3.5954(5)  .      2_554  N
  Ba1       Ru2              3.5949(5)  .      2_654  N
  Ba1       Ru2              3.5954(5)  .     -1_556  N
  Ba1       Ru2              3.5949(5)  .     -1_566  N
  Ba1       Ru2              3.5954(5)  .     -1_666  N
  Ba1       O1               2.9000(4)  .      1_455  N
  Ba1       O1               2.9000(4)  .      1_565  N
  Ba1       O1               2.9000(4)  .      3_445  N
  Ba1       O1               2.9000(4)  .      3_545  N
  Ba1       O1               2.9000(4)  .      5_655  N
  Ba1       O1               2.9000(4)  .      5_665  N
  Ba1       O2                3.010(6)  .      1_465  N
  Ba1       O2                3.010(6)  .      3_435  N
  Ba1       O2                3.010(6)  .      5_765  N
  Ba1       O2                3.010(6)  .     -2_765  N
  Ba1       O2                3.010(6)  .     -4_465  N
  Ba1       O2                3.010(6)  .     -6_435  N
  Ba2       Ba1              4.0306(6)  .      1_555  N
  Ba2       Ba1              4.0302(6)  .      1_565  N
  Ba2       Ba1              4.0306(6)  .      1_665  N
  Ba2       Ba2             4.2352(13)  .     -1_565  N
  Ba2       Ba2             4.2360(13)  .     -1_665  N
  Ba2       Ba2             4.2352(13)  .     -1_675  N
  Ba2       Ba2             4.5046(20)  .     -2_565  N
  Ba2       Ru1              3.5868(4)  .      1_555  N
  Ba2       Ru1              3.5863(4)  .      1_565  N
  Ba2       Ru1              3.5868(4)  .      1_665  N
  Ba2       Ru2              3.4690(4)  .      2_554  N
  Ba2       Ru2              3.4690(4)  .      2_654  N
  Ba2       Ru2              3.4685(4)  .      2_664  N
  Ba2       Ru2             3.5295(17)  .     -2_565  N
  Ba2       O1                2.914(4)  .      1_565  N
  Ba2       O1                2.914(4)  .      3_555  N
  Ba2       O1                2.914(4)  .      5_665  N
  Ba2       O2               2.9031(4)  .      1_465  N
  Ba2       O2               2.9031(4)  .      1_575  N
  Ba2       O2               2.9028(4)  .      3_445  N
  Ba2       O2               2.9034(4)  .      3_545  N
  Ba2       O2               2.9034(4)  .      5_765  N
  Ba2       O2               2.9028(4)  .      5_775  N
  Ba2       O2                2.883(7)  .     -1_655  N
  Ba2       O2                2.884(7)  .     -3_675  N
  Ba2       O2                2.884(7)  .     -5_455  N
  Ru1       Ba1            3.55304(18)  .      1_555  N
  Ru1       Ba1            3.55304(18)  .      2_554  N
  Ru1       Ba2              3.5868(4)  .      1_445  N
  Ru1       Ba2              3.5863(4)  .      1_545  N
  Ru1       Ba2              3.5868(4)  .      1_555  N
  Ru1       Ba2              3.5868(4)  .     -1_555  N
  Ru1       Ba2              3.5863(4)  .     -1_565  N
  Ru1       Ba2              3.5868(4)  .     -1_665  N
  Ru1       O2                2.037(6)  .      1_465  N
  Ru1       O2                2.037(6)  .      3_435  N
  Ru1       O2                2.037(6)  .      5_765  N
  Ru1       O2                2.037(6)  .     -1_645  N
  Ru1       O2                2.037(6)  .     -3_675  N
  Ru1       O2                2.037(6)  .     -5_345  N
  Ru2       Ba1              3.5954(5)  .      2_555  N
  Ru2       Ba1              3.5949(5)  .      2_565  N
  Ru2       Ba1              3.5954(5)  .      2_665  N
  Ru2       Ba2              3.4690(4)  .      2_555  N
  Ru2       Ba2              3.4690(4)  .      2_655  N
  Ru2       Ba2              3.4685(4)  .      2_665  N
  Ru2       Ba2             3.5295(17)  .     -2_565  N
  Ru2       Ru2             2.6486(24)  .     -2_566  N
  Ru2       O1                1.996(5)  .      2_455  N
  Ru2       O1                1.997(5)  .      4_655  N
  Ru2       O1                1.996(5)  .      6_675  N
  Ru2       O2                1.981(6)  .      2_455  N
  Ru2       O2                1.981(6)  .      4_655  N
  Ru2       O2                1.981(6)  .      6_675  N
  O1        Ba1              2.9000(4)  .      1_545  N
  O1        Ba1              2.9000(4)  .      1_655  N
  O1        Ba2               2.914(4)  .      1_545  N
  O1        Ba2               2.914(4)  .     -2_555  N
  O1        Ru2               1.996(5)  .      2_644  N
  O1        Ru2               1.997(5)  .     -1_656  N
  O2        Ba1               3.010(6)  .      1_645  N
  O2        Ba2              2.9031(4)  .      1_535  N
  O2        Ba2              2.9031(4)  .      1_645  N
  O2        Ba2               2.883(7)  .     -1_655  N
  O2        Ru1               2.037(6)  .      1_645  N
  O2        Ru2               1.981(6)  .      2_644  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
  Ba2       Ba1       Ba2             91.812(17)      1_445  .      1_545  N
  Ba2       Ba1       Ba2             91.806(17)      1_445  .      1_555  N
  Ba2       Ba1       Ba2             67.949(24)      1_445  .     -2_455  N
  Ba2       Ba1       Ba2             131.013(7)      1_445  .     -2_555  N
  Ba2       Ba1       Ba2             131.005(7)      1_445  .     -2_565  N
  Ba2       Ba1       Ru1             56.027(12)      1_445  .      1_555  N
  Ba2       Ba1       Ru1            123.973(12)      1_445  .      2_555  N
  Ba2       Ba1       O1                46.25(8)      1_445  .      1_455  N
  Ba2       Ba1       O1               137.92(7)      1_445  .      1_565  N
  Ba2       Ba1       O1                46.25(8)      1_445  .      3_445  N
  Ba2       Ba1       O1               137.92(7)      1_445  .      3_545  N
  Ba2       Ba1       O1               87.10(11)      1_445  .      5_655  N
  Ba2       Ba1       O1               87.09(11)      1_445  .      5_665  N
  Ba2       Ba1       O2               45.926(9)      1_445  .      1_465  N
  Ba2       Ba1       O2               45.931(9)      1_445  .      3_435  N
  Ba2       Ba1       O2               90.97(12)      1_445  .      5_765  N
  Ba2       Ba1       O2              158.92(12)      1_445  .     -2_765  N
  Ba2       Ba1       O2               102.74(8)      1_445  .     -4_465  N
  Ba2       Ba1       O2               102.74(8)      1_445  .     -6_435  N
  Ba2       Ba1       Ba2             91.812(17)      1_545  .      1_555  N
  Ba2       Ba1       Ba2             131.008(7)      1_545  .     -2_455  N
  Ba2       Ba1       Ba2             67.949(24)      1_545  .     -2_555  N
  Ba2       Ba1       Ba2             131.003(7)      1_545  .     -2_565  N
  Ba2       Ba1       Ru1             56.023(12)      1_545  .      1_555  N
  Ba2       Ba1       Ru1            123.977(12)      1_545  .      2_555  N
  Ba2       Ba1       O1               87.10(11)      1_545  .      1_455  N
  Ba2       Ba1       O1               87.10(11)      1_545  .      1_565  N
  Ba2       Ba1       O1               137.92(7)      1_545  .      3_445  N
  Ba2       Ba1       O1                46.25(8)      1_545  .      3_545  N
  Ba2       Ba1       O1                46.25(8)      1_545  .      5_655  N
  Ba2       Ba1       O1               137.92(7)      1_545  .      5_665  N
  Ba2       Ba1       O2               90.97(12)      1_545  .      1_465  N
  Ba2       Ba1       O2               45.926(9)      1_545  .      3_435  N
  Ba2       Ba1       O2               45.926(9)      1_545  .      5_765  N
  Ba2       Ba1       O2               102.74(8)      1_545  .     -2_765  N
  Ba2       Ba1       O2              158.92(12)      1_545  .     -4_465  N
  Ba2       Ba1       O2               102.74(8)      1_545  .     -6_435  N
  Ba2       Ba1       Ba2             131.003(7)      1_555  .     -2_455  N
  Ba2       Ba1       Ba2             131.005(7)      1_555  .     -2_555  N
  Ba2       Ba1       Ba2             67.946(24)      1_555  .     -2_565  N
  Ba2       Ba1       Ru1             56.027(12)      1_555  .      1_555  N
  Ba2       Ba1       Ru1            123.973(12)      1_555  .      2_555  N
  Ba2       Ba1       O1               137.92(7)      1_555  .      1_455  N
  Ba2       Ba1       O1                46.25(8)      1_555  .      1_565  N
  Ba2       Ba1       O1               87.09(11)      1_555  .      3_445  N
  Ba2       Ba1       O1               87.10(11)      1_555  .      3_545  N
  Ba2       Ba1       O1               137.92(7)      1_555  .      5_655  N
  Ba2       Ba1       O1                46.25(8)      1_555  .      5_665  N
  Ba2       Ba1       O2               45.926(9)      1_555  .      1_465  N
  Ba2       Ba1       O2               90.97(12)      1_555  .      3_435  N
  Ba2       Ba1       O2               45.931(9)      1_555  .      5_765  N
  Ba2       Ba1       O2               102.74(8)      1_555  .     -2_765  N
  Ba2       Ba1       O2               102.74(8)      1_555  .     -4_465  N
  Ba2       Ba1       O2              158.92(12)      1_555  .     -6_435  N
  Ba2       Ba1       Ba2             91.812(17)     -2_455  .     -2_555  N
  Ba2       Ba1       Ba2             91.812(17)     -2_455  .     -2_565  N
  Ba2       Ba1       Ru1            123.977(12)     -2_455  .      1_555  N
  Ba2       Ba1       Ru1             56.023(12)     -2_455  .      2_555  N
  Ba2       Ba1       O1                46.25(8)     -2_455  .      1_455  N
  Ba2       Ba1       O1               137.92(7)     -2_455  .      1_565  N
  Ba2       Ba1       O1                46.25(8)     -2_455  .      3_445  N
  Ba2       Ba1       O1               137.92(7)     -2_455  .      3_545  N
  Ba2       Ba1       O1               87.10(11)     -2_455  .      5_655  N
  Ba2       Ba1       O1               87.10(11)     -2_455  .      5_665  N
  Ba2       Ba1       O2               102.74(8)     -2_455  .      1_465  N
  Ba2       Ba1       O2               102.74(8)     -2_455  .      3_435  N
  Ba2       Ba1       O2              158.92(12)     -2_455  .      5_765  N
  Ba2       Ba1       O2               90.97(12)     -2_455  .     -2_765  N
  Ba2       Ba1       O2               45.926(9)     -2_455  .     -4_465  N
  Ba2       Ba1       O2               45.926(9)     -2_455  .     -6_435  N
  Ba2       Ba1       Ba2             91.806(17)     -2_555  .     -2_565  N
  Ba2       Ba1       Ru1            123.973(12)     -2_555  .      1_555  N
  Ba2       Ba1       Ru1             56.027(12)     -2_555  .      2_555  N
  Ba2       Ba1       O1               87.10(11)     -2_555  .      1_455  N
  Ba2       Ba1       O1               87.09(11)     -2_555  .      1_565  N
  Ba2       Ba1       O1               137.92(7)     -2_555  .      3_445  N
  Ba2       Ba1       O1                46.25(8)     -2_555  .      3_545  N
  Ba2       Ba1       O1                46.25(8)     -2_555  .      5_655  N
  Ba2       Ba1       O1               137.92(7)     -2_555  .      5_665  N
  Ba2       Ba1       O2              158.92(12)     -2_555  .      1_465  N
  Ba2       Ba1       O2               102.74(8)     -2_555  .      3_435  N
  Ba2       Ba1       O2               102.74(8)     -2_555  .      5_765  N
  Ba2       Ba1       O2               45.926(9)     -2_555  .     -2_765  N
  Ba2       Ba1       O2               90.97(12)     -2_555  .     -4_465  N
  Ba2       Ba1       O2               45.931(9)     -2_555  .     -6_435  N
  Ba2       Ba1       Ru1            123.973(12)     -2_565  .      1_555  N
  Ba2       Ba1       Ru1             56.027(12)     -2_565  .      2_555  N
  Ba2       Ba1       O1               137.92(7)     -2_565  .      1_455  N
  Ba2       Ba1       O1                46.25(8)     -2_565  .      1_565  N
  Ba2       Ba1       O1               87.10(11)     -2_565  .      3_445  N
  Ba2       Ba1       O1               87.09(11)     -2_565  .      3_545  N
  Ba2       Ba1       O1               137.92(7)     -2_565  .      5_655  N
  Ba2       Ba1       O1                46.25(8)     -2_565  .      5_665  N
  Ba2       Ba1       O2               102.74(8)     -2_565  .      1_465  N
  Ba2       Ba1       O2              158.92(12)     -2_565  .      3_435  N
  Ba2       Ba1       O2               102.74(8)     -2_565  .      5_765  N
  Ba2       Ba1       O2               45.926(9)     -2_565  .     -2_765  N
  Ba2       Ba1       O2               45.931(9)     -2_565  .     -4_465  N
  Ba2       Ba1       O2               90.97(12)     -2_565  .     -6_435  N
  Ru1       Ba1       Ru1                  180.0      1_555  .      2_555  N
  Ru1       Ba1       O1                    90.0      1_555  .      1_455  N
  Ru1       Ba1       O1                    90.0      1_555  .      1_565  N
  Ru1       Ba1       O1                    90.0      1_555  .      3_445  N
  Ru1       Ba1       O1                    90.0      1_555  .      3_545  N
  Ru1       Ba1       O1                    90.0      1_555  .      5_655  N
  Ru1       Ba1       O1                    90.0      1_555  .      5_665  N
  Ru1       Ba1       O2               34.94(12)      1_555  .      1_465  N
  Ru1       Ba1       O2               34.94(12)      1_555  .      3_435  N
  Ru1       Ba1       O2               34.94(12)      1_555  .      5_765  N
  Ru1       Ba1       O2              145.06(12)      1_555  .     -2_765  N
  Ru1       Ba1       O2              145.06(12)      1_555  .     -4_465  N
  Ru1       Ba1       O2              145.06(12)      1_555  .     -6_435  N
  Ru1       Ba1       O1                    90.0      2_555  .      1_455  N
  Ru1       Ba1       O1                    90.0      2_555  .      1_565  N
  Ru1       Ba1       O1                    90.0      2_555  .      3_445  N
  Ru1       Ba1       O1                    90.0      2_555  .      3_545  N
  Ru1       Ba1       O1                    90.0      2_555  .      5_655  N
  Ru1       Ba1       O1                    90.0      2_555  .      5_665  N
  Ru1       Ba1       O2              145.06(12)      2_555  .      1_465  N
  Ru1       Ba1       O2              145.06(12)      2_555  .      3_435  N
  Ru1       Ba1       O2              145.06(12)      2_555  .      5_765  N
  Ru1       Ba1       O2               34.94(12)      2_555  .     -2_765  N
  Ru1       Ba1       O2               34.94(12)      2_555  .     -4_465  N
  Ru1       Ba1       O2               34.94(12)      2_555  .     -6_435  N
  O1        Ba1       O1              172.99(26)      1_455  .      1_565  N
  O1        Ba1       O1               67.01(26)      1_455  .      3_445  N
  O1        Ba1       O1                   120.0      1_455  .      3_545  N
  O1        Ba1       O1               52.99(26)      1_455  .      5_655  N
  O1        Ba1       O1                   120.0      1_455  .      5_665  N
  O1        Ba1       O2                92.01(7)      1_455  .      1_465  N
  O1        Ba1       O2               59.16(11)      1_455  .      3_435  N
  O1        Ba1       O2              118.53(10)      1_455  .      5_765  N
  O1        Ba1       O2              118.53(10)      1_455  .     -2_765  N
  O1        Ba1       O2                92.01(7)      1_455  .     -4_465  N
  O1        Ba1       O2               59.16(11)      1_455  .     -6_435  N
  O1        Ba1       O1                   120.0      1_565  .      3_445  N
  O1        Ba1       O1               52.99(26)      1_565  .      3_545  N
  O1        Ba1       O1                   120.0      1_565  .      5_655  N
  O1        Ba1       O1               67.01(26)      1_565  .      5_665  N
  O1        Ba1       O2                92.01(7)      1_565  .      1_465  N
  O1        Ba1       O2              118.53(10)      1_565  .      3_435  N
  O1        Ba1       O2               59.16(11)      1_565  .      5_765  N
  O1        Ba1       O2               59.16(11)      1_565  .     -2_765  N
  O1        Ba1       O2                92.01(7)      1_565  .     -4_465  N
  O1        Ba1       O2              118.53(10)      1_565  .     -6_435  N
  O1        Ba1       O1              172.99(26)      3_445  .      3_545  N
  O1        Ba1       O1                   120.0      3_445  .      5_655  N
  O1        Ba1       O1               52.99(26)      3_445  .      5_665  N
  O1        Ba1       O2               59.16(11)      3_445  .      1_465  N
  O1        Ba1       O2                92.01(7)      3_445  .      3_435  N
  O1        Ba1       O2              118.53(10)      3_445  .      5_765  N
  O1        Ba1       O2              118.53(10)      3_445  .     -2_765  N
  O1        Ba1       O2               59.16(11)      3_445  .     -4_465  N
  O1        Ba1       O2                92.01(7)      3_445  .     -6_435  N
  O1        Ba1       O1               67.01(26)      3_545  .      5_655  N
  O1        Ba1       O1                   120.0      3_545  .      5_665  N
  O1        Ba1       O2              118.53(10)      3_545  .      1_465  N
  O1        Ba1       O2                92.01(7)      3_545  .      3_435  N
  O1        Ba1       O2               59.16(11)      3_545  .      5_765  N
  O1        Ba1       O2               59.16(11)      3_545  .     -2_765  N
  O1        Ba1       O2              118.53(10)      3_545  .     -4_465  N
  O1        Ba1       O2                92.01(7)      3_545  .     -6_435  N
  O1        Ba1       O1              172.99(26)      5_655  .      5_665  N
  O1        Ba1       O2              118.53(10)      5_655  .      1_465  N
  O1        Ba1       O2               59.16(11)      5_655  .      3_435  N
  O1        Ba1       O2                92.01(7)      5_655  .      5_765  N
  O1        Ba1       O2                92.01(7)      5_655  .     -2_765  N
  O1        Ba1       O2              118.53(10)      5_655  .     -4_465  N
  O1        Ba1       O2               59.16(11)      5_655  .     -6_435  N
  O1        Ba1       O2               59.16(11)      5_665  .      1_465  N
  O1        Ba1       O2              118.53(10)      5_665  .      3_435  N
  O1        Ba1       O2                92.01(7)      5_665  .      5_765  N
  O1        Ba1       O2                92.01(7)      5_665  .     -2_765  N
  O1        Ba1       O2               59.16(11)      5_665  .     -4_465  N
  O1        Ba1       O2              118.53(10)      5_665  .     -6_435  N
  O2        Ba1       O2               59.48(19)      1_465  .      3_435  N
  O2        Ba1       O2               59.48(19)      1_465  .      5_765  N
  O2        Ba1       O2              146.72(10)      1_465  .     -2_765  N
  O2        Ba1       O2              110.11(24)      1_465  .     -4_465  N
  O2        Ba1       O2              146.72(10)      1_465  .     -6_435  N
  O2        Ba1       O2               59.48(19)      3_435  .      5_765  N
  O2        Ba1       O2              146.72(10)      3_435  .     -2_765  N
  O2        Ba1       O2              146.72(10)      3_435  .     -4_465  N
  O2        Ba1       O2              110.11(24)      3_435  .     -6_435  N
  O2        Ba1       O2              110.11(24)      5_765  .     -2_765  N
  O2        Ba1       O2              146.72(10)      5_765  .     -4_465  N
  O2        Ba1       O2              146.72(10)      5_765  .     -6_435  N
  O2        Ba1       O2               59.48(19)     -2_765  .     -4_465  N
  O2        Ba1       O2               59.48(19)     -2_765  .     -6_435  N
  O2        Ba1       O2               59.48(19)     -4_465  .     -6_435  N
  Ba1       Ba2       Ba1             91.812(17)      1_555  .      1_565  N
  Ba1       Ba2       Ba1             91.806(17)      1_555  .      1_665  N
  Ba1       Ba2       Ba2              90.916(7)      1_555  .     -1_565  N
  Ba1       Ba2       Ba2              90.910(7)      1_555  .     -1_665  N
  Ba1       Ba2       Ba2            176.076(34)      1_555  .     -1_675  N
  Ba1       Ba2       Ru2             56.700(11)      1_555  .      2_554  N
  Ba1       Ba2       Ru2             56.692(11)      1_555  .      2_654  N
  Ba1       Ba2       Ru2            130.509(31)      1_555  .      2_664  N
  Ba1       Ba2       Ru2            123.973(12)      1_555  .     -2_565  N
  Ba1       Ba2       O1               45.969(9)      1_555  .      1_565  N
  Ba1       Ba2       O1               95.40(10)      1_555  .      3_555  N
  Ba1       Ba2       O1               45.969(9)      1_555  .      5_665  N
  Ba1       Ba2       O2               48.15(12)      1_555  .      1_465  N
  Ba1       Ba2       O2              139.90(12)      1_555  .      1_575  N
  Ba1       Ba2       O2               91.51(12)      1_555  .      3_445  N
  Ba1       Ba2       O2               91.50(12)      1_555  .      3_545  N
  Ba1       Ba2       O2               48.15(12)      1_555  .      5_765  N
  Ba1       Ba2       O2              139.92(12)      1_555  .      5_775  N
  Ba1       Ba2       O2             134.047(11)      1_555  .     -1_655  N
  Ba1       Ba2       O2               89.83(12)      1_555  .     -3_675  N
  Ba1       Ba2       O2             134.036(11)      1_555  .     -5_455  N
  Ba1       Ba2       Ba1             91.812(17)      1_565  .      1_665  N
  Ba1       Ba2       Ba2              90.927(7)      1_565  .     -1_565  N
  Ba1       Ba2       Ba2            176.088(34)      1_565  .     -1_665  N
  Ba1       Ba2       Ba2              90.927(7)      1_565  .     -1_675  N
  Ba1       Ba2       Ru2             56.704(11)      1_565  .      2_554  N
  Ba1       Ba2       Ru2            130.508(31)      1_565  .      2_654  N
  Ba1       Ba2       Ru2             56.699(11)      1_565  .      2_664  N
  Ba1       Ba2       Ru2            123.985(12)      1_565  .     -2_565  N
  Ba1       Ba2       O1               95.40(10)      1_565  .      1_565  N
  Ba1       Ba2       O1               45.975(9)      1_565  .      3_555  N
  Ba1       Ba2       O1               45.975(9)      1_565  .      5_665  N
  Ba1       Ba2       O2               91.51(12)      1_565  .      1_465  N
  Ba1       Ba2       O2               91.51(12)      1_565  .      1_575  N
  Ba1       Ba2       O2               48.16(12)      1_565  .      3_445  N
  Ba1       Ba2       O2              139.91(12)      1_565  .      3_545  N
  Ba1       Ba2       O2              139.91(12)      1_565  .      5_765  N
  Ba1       Ba2       O2               48.16(12)      1_565  .      5_775  N
  Ba1       Ba2       O2               89.84(12)      1_565  .     -1_655  N
  Ba1       Ba2       O2             134.053(11)      1_565  .     -3_675  N
  Ba1       Ba2       O2             134.053(11)      1_565  .     -5_455  N
  Ba1       Ba2       Ba2            176.076(34)      1_665  .     -1_565  N
  Ba1       Ba2       Ba2              90.910(7)      1_665  .     -1_665  N
  Ba1       Ba2       Ba2              90.916(7)      1_665  .     -1_675  N
  Ba1       Ba2       Ru2            130.511(31)      1_665  .      2_554  N
  Ba1       Ba2       Ru2             56.700(11)      1_665  .      2_654  N
  Ba1       Ba2       Ru2             56.703(11)      1_665  .      2_664  N
  Ba1       Ba2       Ru2            123.965(12)      1_665  .     -2_565  N
  Ba1       Ba2       O1               45.969(9)      1_665  .      1_565  N
  Ba1       Ba2       O1               45.969(9)      1_665  .      3_555  N
  Ba1       Ba2       O1               95.40(10)      1_665  .      5_665  N
  Ba1       Ba2       O2              139.90(12)      1_665  .      1_465  N
  Ba1       Ba2       O2               48.15(12)      1_665  .      1_575  N
  Ba1       Ba2       O2              139.92(12)      1_665  .      3_445  N
  Ba1       Ba2       O2               48.15(12)      1_665  .      3_545  N
  Ba1       Ba2       O2               91.50(12)      1_665  .      5_765  N
  Ba1       Ba2       O2               91.51(12)      1_665  .      5_775  N
  Ba1       Ba2       O2             134.047(11)      1_665  .     -1_655  N
  Ba1       Ba2       O2             134.036(11)      1_665  .     -3_675  N
  Ba1       Ba2       O2               89.83(12)      1_665  .     -5_455  N
  Ba2       Ba2       Ba2             86.220(32)     -1_565  .     -1_665  N
  Ba2       Ba2       Ba2             86.230(32)     -1_565  .     -1_675  N
  Ba2       Ba2       Ru2             53.413(21)     -1_565  .      2_554  N
  Ba2       Ba2       Ru2            122.978(14)     -1_565  .      2_654  N
  Ba2       Ba2       Ru2            122.999(14)     -1_565  .      2_664  N
  Ba2       Ba2       Ru2             52.111(22)     -1_565  .     -2_565  N
  Ba2       Ba2       O1             136.472(18)     -1_565  .      1_565  N
  Ba2       Ba2       O1             136.491(18)     -1_565  .      3_555  N
  Ba2       Ba2       O1               88.53(10)     -1_565  .      5_665  N
  Ba2       Ba2       O2               42.77(12)     -1_565  .      1_465  N
  Ba2       Ba2       O2              128.97(12)     -1_565  .      1_575  N
  Ba2       Ba2       O2               42.77(12)     -1_565  .      3_445  N
  Ba2       Ba2       O2              128.95(12)     -1_565  .      3_545  N
  Ba2       Ba2       O2               88.21(12)     -1_565  .      5_765  N
  Ba2       Ba2       O2               88.23(12)     -1_565  .      5_775  N
  Ba2       Ba2       O2              43.134(16)     -1_565  .     -1_655  N
  Ba2       Ba2       O2              43.129(16)     -1_565  .     -3_675  N
  Ba2       Ba2       O2               86.25(13)     -1_565  .     -5_455  N
  Ba2       Ba2       Ba2             86.220(32)     -1_665  .     -1_675  N
  Ba2       Ba2       Ru2            122.987(14)     -1_665  .      2_554  N
  Ba2       Ba2       Ru2             53.405(21)     -1_665  .      2_654  N
  Ba2       Ba2       Ru2            122.992(14)     -1_665  .      2_664  N
  Ba2       Ba2       Ru2             52.103(22)     -1_665  .     -2_565  N
  Ba2       Ba2       O1               88.51(10)     -1_665  .      1_565  N
  Ba2       Ba2       O1             136.469(18)     -1_665  .      3_555  N
  Ba2       Ba2       O1             136.469(18)     -1_665  .      5_665  N
  Ba2       Ba2       O2               88.21(12)     -1_665  .      1_465  N
  Ba2       Ba2       O2               88.21(12)     -1_665  .      1_575  N
  Ba2       Ba2       O2              128.96(12)     -1_665  .      3_445  N
  Ba2       Ba2       O2               42.76(12)     -1_665  .      3_545  N
  Ba2       Ba2       O2               42.76(12)     -1_665  .      5_765  N
  Ba2       Ba2       O2              128.96(12)     -1_665  .      5_775  N
  Ba2       Ba2       O2               86.25(13)     -1_665  .     -1_655  N
  Ba2       Ba2       O2              43.129(16)     -1_665  .     -3_675  N
  Ba2       Ba2       O2              43.129(16)     -1_665  .     -5_455  N
  Ba2       Ba2       Ru2            123.002(14)     -1_675  .      2_554  N
  Ba2       Ba2       Ru2            122.986(14)     -1_675  .      2_654  N
  Ba2       Ba2       Ru2             53.415(21)     -1_675  .      2_664  N
  Ba2       Ba2       Ru2             52.103(22)     -1_675  .     -2_565  N
  Ba2       Ba2       O1             136.472(18)     -1_675  .      1_565  N
  Ba2       Ba2       O1               88.53(10)     -1_675  .      3_555  N
  Ba2       Ba2       O1             136.491(18)     -1_675  .      5_665  N
  Ba2       Ba2       O2              128.97(12)     -1_675  .      1_465  N
  Ba2       Ba2       O2               42.77(12)     -1_675  .      1_575  N
  Ba2       Ba2       O2               88.23(12)     -1_675  .      3_445  N
  Ba2       Ba2       O2               88.21(12)     -1_675  .      3_545  N
  Ba2       Ba2       O2              128.95(12)     -1_675  .      5_765  N
  Ba2       Ba2       O2               42.77(12)     -1_675  .      5_775  N
  Ba2       Ba2       O2              43.134(16)     -1_675  .     -1_655  N
  Ba2       Ba2       O2               86.25(13)     -1_675  .     -3_675  N
  Ba2       Ba2       O2              43.129(16)     -1_675  .     -5_455  N
  Ru2       Ba2       Ru2            113.112(19)      2_554  .      2_654  N
  Ru2       Ba2       Ru2            113.124(19)      2_554  .      2_664  N
  Ru2       Ba2       Ru2            105.524(22)      2_554  .     -2_565  N
  Ru2       Ba2       O1                95.67(6)      2_554  .      1_565  N
  Ru2       Ba2       O1                95.68(6)      2_554  .      3_555  N
  Ru2       Ba2       O1               35.11(10)      2_554  .      5_665  N
  Ru2       Ba2       O2               34.82(12)      2_554  .      1_465  N
  Ru2       Ba2       O2              147.48(13)      2_554  .      1_575  N
  Ru2       Ba2       O2               34.82(12)      2_554  .      3_445  N
  Ru2       Ba2       O2              147.46(13)      2_554  .      3_545  N
  Ru2       Ba2       O2               92.14(14)      2_554  .      5_765  N
  Ru2       Ba2       O2               92.15(14)      2_554  .      5_775  N
  Ru2       Ba2       O2                87.20(7)      2_554  .     -1_655  N
  Ru2       Ba2       O2                87.19(7)      2_554  .     -3_675  N
  Ru2       Ba2       O2              139.66(12)      2_554  .     -5_455  N
  Ru2       Ba2       Ru2            113.124(19)      2_654  .      2_664  N
  Ru2       Ba2       Ru2            105.508(22)      2_654  .     -2_565  N
  Ru2       Ba2       O1               35.10(10)      2_654  .      1_565  N
  Ru2       Ba2       O1                95.67(6)      2_654  .      3_555  N
  Ru2       Ba2       O1                95.66(6)      2_654  .      5_665  N
  Ru2       Ba2       O2               92.13(14)      2_654  .      1_465  N
  Ru2       Ba2       O2               92.14(14)      2_654  .      1_575  N
  Ru2       Ba2       O2              147.46(13)      2_654  .      3_445  N
  Ru2       Ba2       O2               34.82(12)      2_654  .      3_545  N
  Ru2       Ba2       O2               34.81(12)      2_654  .      5_765  N
  Ru2       Ba2       O2              147.47(13)      2_654  .      5_775  N
  Ru2       Ba2       O2              139.65(12)      2_654  .     -1_655  N
  Ru2       Ba2       O2                87.18(7)      2_654  .     -3_675  N
  Ru2       Ba2       O2                87.19(7)      2_654  .     -5_455  N
  Ru2       Ba2       Ru2            105.518(22)      2_664  .     -2_565  N
  Ru2       Ba2       O1                95.67(6)      2_664  .      1_565  N
  Ru2       Ba2       O1               35.11(10)      2_664  .      3_555  N
  Ru2       Ba2       O1                95.67(6)      2_664  .      5_665  N
  Ru2       Ba2       O2              147.47(13)      2_664  .      1_465  N
  Ru2       Ba2       O2               34.82(12)      2_664  .      1_575  N
  Ru2       Ba2       O2               92.14(14)      2_664  .      3_445  N
  Ru2       Ba2       O2               92.14(14)      2_664  .      3_545  N
  Ru2       Ba2       O2              147.46(13)      2_664  .      5_765  N
  Ru2       Ba2       O2               34.81(12)      2_664  .      5_775  N
  Ru2       Ba2       O2                87.20(7)      2_664  .     -1_655  N
  Ru2       Ba2       O2              139.66(12)      2_664  .     -3_675  N
  Ru2       Ba2       O2                87.20(7)      2_664  .     -5_455  N
  Ru2       Ba2       O1              140.61(10)     -2_565  .      1_565  N
  Ru2       Ba2       O1              140.63(10)     -2_565  .      3_555  N
  Ru2       Ba2       O1              140.64(10)     -2_565  .      5_665  N
  Ru2       Ba2       O2               85.76(10)     -2_565  .      1_465  N
  Ru2       Ba2       O2               85.75(10)     -2_565  .      1_575  N
  Ru2       Ba2       O2               85.76(10)     -2_565  .      3_445  N
  Ru2       Ba2       O2               85.74(10)     -2_565  .      3_545  N
  Ru2       Ba2       O2               85.75(10)     -2_565  .      5_765  N
  Ru2       Ba2       O2               85.76(10)     -2_565  .      5_775  N
  Ru2       Ba2       O2               34.15(12)     -2_565  .     -1_655  N
  Ru2       Ba2       O2               34.15(12)     -2_565  .     -3_675  N
  Ru2       Ba2       O2               34.14(12)     -2_565  .     -5_455  N
  O1        Ba2       O1               66.65(16)      1_565  .      3_555  N
  O1        Ba2       O1               66.65(16)      1_565  .      5_665  N
  O1        Ba2       O2               93.94(12)      1_565  .      1_465  N
  O1        Ba2       O2               93.94(12)      1_565  .      1_575  N
  O1        Ba2       O2              126.82(13)      1_565  .      3_445  N
  O1        Ba2       O2               60.24(12)      1_565  .      3_545  N
  O1        Ba2       O2               60.24(12)      1_565  .      5_765  N
  O1        Ba2       O2              126.82(13)      1_565  .      5_775  N
  O1        Ba2       O2              174.76(16)      1_565  .     -1_655  N
  O1        Ba2       O2              117.49(13)      1_565  .     -3_675  N
  O1        Ba2       O2              117.49(13)      1_565  .     -5_455  N
  O1        Ba2       O1               66.65(16)      3_555  .      5_665  N
  O1        Ba2       O2              126.82(13)      3_555  .      1_465  N
  O1        Ba2       O2               60.24(12)      3_555  .      1_575  N
  O1        Ba2       O2               93.95(12)      3_555  .      3_445  N
  O1        Ba2       O2               93.94(12)      3_555  .      3_545  N
  O1        Ba2       O2              126.81(13)      3_555  .      5_765  N
  O1        Ba2       O2               60.25(12)      3_555  .      5_775  N
  O1        Ba2       O2              117.51(13)      3_555  .     -1_655  N
  O1        Ba2       O2              174.77(16)      3_555  .     -3_675  N
  O1        Ba2       O2              117.50(13)      3_555  .     -5_455  N
  O1        Ba2       O2               60.24(12)      5_665  .      1_465  N
  O1        Ba2       O2              126.82(13)      5_665  .      1_575  N
  O1        Ba2       O2               60.25(12)      5_665  .      3_445  N
  O1        Ba2       O2              126.81(13)      5_665  .      3_545  N
  O1        Ba2       O2               93.94(12)      5_665  .      5_765  N
  O1        Ba2       O2               93.95(12)      5_665  .      5_775  N
  O1        Ba2       O2              117.51(13)      5_665  .     -1_655  N
  O1        Ba2       O2              117.50(13)      5_665  .     -3_675  N
  O1        Ba2       O2              174.77(16)      5_665  .     -5_455  N
  O2        Ba2       O2              171.26(21)      1_465  .      1_575  N
  O2        Ba2       O2               57.74(28)      1_465  .      3_445  N
  O2        Ba2       O2             119.448(25)      1_465  .      3_545  N
  O2        Ba2       O2               61.90(28)      1_465  .      5_765  N
  O2        Ba2       O2             119.467(25)      1_465  .      5_775  N
  O2        Ba2       O2               85.90(12)      1_465  .     -1_655  N
  O2        Ba2       O2               57.26(19)      1_465  .     -3_675  N
  O2        Ba2       O2               115.37(8)      1_465  .     -5_455  N
  O2        Ba2       O2             119.467(25)      1_575  .      3_445  N
  O2        Ba2       O2               61.90(28)      1_575  .      3_545  N
  O2        Ba2       O2             119.448(25)      1_575  .      5_765  N
  O2        Ba2       O2               57.74(28)      1_575  .      5_775  N
  O2        Ba2       O2               85.90(12)      1_575  .     -1_655  N
  O2        Ba2       O2               115.37(8)      1_575  .     -3_675  N
  O2        Ba2       O2               57.26(19)      1_575  .     -5_455  N
  O2        Ba2       O2              171.25(21)      3_445  .      3_545  N
  O2        Ba2       O2             119.457(25)      3_445  .      5_765  N
  O2        Ba2       O2               61.91(28)      3_445  .      5_775  N
  O2        Ba2       O2               57.26(19)      3_445  .     -1_655  N
  O2        Ba2       O2               85.90(12)      3_445  .     -3_675  N
  O2        Ba2       O2               115.38(8)      3_445  .     -5_455  N
  O2        Ba2       O2               57.73(28)      3_545  .      5_765  N
  O2        Ba2       O2             119.457(25)      3_545  .      5_775  N
  O2        Ba2       O2               115.37(8)      3_545  .     -1_655  N
  O2        Ba2       O2               85.89(12)      3_545  .     -3_675  N
  O2        Ba2       O2               57.26(19)      3_545  .     -5_455  N
  O2        Ba2       O2              171.25(21)      5_765  .      5_775  N
  O2        Ba2       O2               115.37(8)      5_765  .     -1_655  N
  O2        Ba2       O2               57.26(19)      5_765  .     -3_675  N
  O2        Ba2       O2               85.89(12)      5_765  .     -5_455  N
  O2        Ba2       O2               57.26(19)      5_775  .     -1_655  N
  O2        Ba2       O2               115.38(8)      5_775  .     -3_675  N
  O2        Ba2       O2               85.90(12)      5_775  .     -5_455  N
  O2        Ba2       O2               58.17(20)     -1_655  .     -3_675  N
  O2        Ba2       O2               58.17(20)     -1_655  .     -5_455  N
  O2        Ba2       O2               58.16(20)     -3_675  .     -5_455  N
  Ba1       Ru1       Ba1                  180.0      1_555  .      2_554  N
  Ba1       Ru1       O2               57.80(17)      1_555  .      1_465  N
  Ba1       Ru1       O2               57.80(17)      1_555  .      3_435  N
  Ba1       Ru1       O2               57.80(17)      1_555  .      5_765  N
  Ba1       Ru1       O2              122.20(17)      1_555  .     -1_645  N
  Ba1       Ru1       O2              122.20(17)      1_555  .     -3_675  N
  Ba1       Ru1       O2              122.20(17)      1_555  .     -5_345  N
  Ba1       Ru1       O2              122.20(17)      2_554  .      1_465  N
  Ba1       Ru1       O2              122.20(17)      2_554  .      3_435  N
  Ba1       Ru1       O2              122.20(17)      2_554  .      5_765  N
  Ba1       Ru1       O2               57.80(17)      2_554  .     -1_645  N
  Ba1       Ru1       O2               57.80(17)      2_554  .     -3_675  N
  Ba1       Ru1       O2               57.80(17)      2_554  .     -5_345  N
  O2        Ru1       O2               94.24(24)      1_465  .      3_435  N
  O2        Ru1       O2               94.24(24)      1_465  .      5_765  N
  O2        Ru1       O2                   180.0      1_465  .     -1_645  N
  O2        Ru1       O2               85.76(24)      1_465  .     -3_675  N
  O2        Ru1       O2               85.76(24)      1_465  .     -5_345  N
  O2        Ru1       O2               94.24(24)      3_435  .      5_765  N
  O2        Ru1       O2               85.76(24)      3_435  .     -1_645  N
  O2        Ru1       O2                   180.0      3_435  .     -3_675  N
  O2        Ru1       O2               85.76(24)      3_435  .     -5_345  N
  O2        Ru1       O2               85.76(24)      5_765  .     -1_645  N
  O2        Ru1       O2               85.76(24)      5_765  .     -3_675  N
  O2        Ru1       O2                   180.0      5_765  .     -5_345  N
  O2        Ru1       O2               94.24(24)     -1_645  .     -3_675  N
  O2        Ru1       O2               94.24(24)     -1_645  .     -5_345  N
  O2        Ru1       O2               94.24(24)     -3_675  .     -5_345  N
  Ba2       Ru2       Ba2            113.112(19)      2_555  .      2_655  N
  Ba2       Ru2       Ba2            113.124(19)      2_555  .      2_665  N
  Ba2       Ru2       Ba2             74.492(22)      2_555  .     -2_565  N
  Ba2       Ru2       Ru2            105.527(22)      2_555  .     -2_566  N
  Ba2       Ru2       O1               57.07(13)      2_555  .      2_455  N
  Ba2       Ru2       O1             122.543(27)      2_555  .      4_655  N
  Ba2       Ru2       O1             122.557(27)      2_555  .      6_675  N
  Ba2       Ru2       O2              129.26(19)      2_555  .      2_455  N
  Ba2       Ru2       O2              56.785(15)      2_555  .      4_655  N
  Ba2       Ru2       O2              56.785(15)      2_555  .      6_675  N
  Ba2       Ru2       Ba2            113.124(19)      2_655  .      2_665  N
  Ba2       Ru2       Ba2             74.476(22)      2_655  .     -2_565  N
  Ba2       Ru2       Ru2            105.505(22)      2_655  .     -2_566  N
  Ba2       Ru2       O1             122.533(27)      2_655  .      2_455  N
  Ba2       Ru2       O1               57.06(13)      2_655  .      4_655  N
  Ba2       Ru2       O1             122.541(27)      2_655  .      6_675  N
  Ba2       Ru2       O2              56.776(15)      2_655  .      2_455  N
  Ba2       Ru2       O2              129.25(19)      2_655  .      4_655  N
  Ba2       Ru2       O2              56.768(15)      2_655  .      6_675  N
  Ba2       Ru2       Ba2             74.482(22)      2_665  .     -2_565  N
  Ba2       Ru2       Ru2            105.518(22)      2_665  .     -2_566  N
  Ba2       Ru2       O1             122.555(27)      2_665  .      2_455  N
  Ba2       Ru2       O1             122.548(27)      2_665  .      4_655  N
  Ba2       Ru2       O1               57.08(13)      2_665  .      6_675  N
  Ba2       Ru2       O2              56.787(15)      2_665  .      2_455  N
  Ba2       Ru2       O2              56.780(15)      2_665  .      4_655  N
  Ba2       Ru2       O2              129.25(19)      2_665  .      6_675  N
  Ba2       Ru2       Ru2                  180.0     -2_565  .     -2_566  N
  Ba2       Ru2       O1              131.57(13)     -2_565  .      2_455  N
  Ba2       Ru2       O1              131.54(13)     -2_565  .      4_655  N
  Ba2       Ru2       O1              131.56(13)     -2_565  .      6_675  N
  Ba2       Ru2       O2               54.76(18)     -2_565  .      2_455  N
  Ba2       Ru2       O2               54.77(18)     -2_565  .      4_655  N
  Ba2       Ru2       O2               54.77(18)     -2_565  .      6_675  N
  Ru2       Ru2       O1               48.45(13)     -2_566  .      2_455  N
  Ru2       Ru2       O1               48.44(13)     -2_566  .      4_655  N
  Ru2       Ru2       O1               48.44(13)     -2_566  .      6_675  N
  Ru2       Ru2       O2              125.22(18)     -2_566  .      2_455  N
  Ru2       Ru2       O2              125.25(18)     -2_566  .      4_655  N
  Ru2       Ru2       O2              125.23(18)     -2_566  .      6_675  N
  O1        Ru2       O1               80.79(20)      2_455  .      4_655  N
  O1        Ru2       O1               80.80(20)      2_455  .      6_675  N
  O1        Ru2       O2              173.67(22)      2_455  .      2_455  N
  O1        Ru2       O2               94.43(17)      2_455  .      4_655  N
  O1        Ru2       O2               94.42(17)      2_455  .      6_675  N
  O1        Ru2       O1               80.79(20)      4_655  .      6_675  N
  O1        Ru2       O2               94.41(17)      4_655  .      2_455  N
  O1        Ru2       O2              173.69(22)      4_655  .      4_655  N
  O1        Ru2       O2               94.41(17)      4_655  .      6_675  N
  O1        Ru2       O2               94.42(17)      6_675  .      2_455  N
  O1        Ru2       O2               94.43(17)      6_675  .      4_655  N
  O1        Ru2       O2              173.67(22)      6_675  .      6_675  N
  O2        Ru2       O2               90.05(26)      2_455  .      4_655  N
  O2        Ru2       O2               90.04(26)      2_455  .      6_675  N
  O2        Ru2       O2               90.05(26)      4_655  .      6_675  N
  Ba1       O1        Ba1             172.99(26)      1_545  .      1_655  N
  Ba1       O1        Ba2               87.78(9)      1_545  .      1_545  N
  Ba1       O1        Ba2               87.78(9)      1_545  .     -2_555  N
  Ba1       O1        Ru2               92.61(9)      1_545  .      2_644  N
  Ba1       O1        Ru2               92.62(9)      1_545  .     -1_656  N
  Ba1       O1        Ba2               87.78(9)      1_655  .      1_545  N
  Ba1       O1        Ba2               87.77(9)      1_655  .     -2_555  N
  Ba1       O1        Ru2               92.63(9)      1_655  .      2_644  N
  Ba1       O1        Ru2               92.62(9)      1_655  .     -1_656  N
  Ba2       O1        Ba2             101.25(20)      1_545  .     -2_555  N
  Ba2       O1        Ru2               87.82(4)      1_545  .      2_644  N
  Ba2       O1        Ru2             170.93(23)      1_545  .     -1_656  N
  Ba2       O1        Ru2             170.93(23)     -2_555  .      2_644  N
  Ba2       O1        Ru2               87.82(4)     -2_555  .     -1_656  N
  Ru2       O1        Ru2              83.10(27)      2_644  .     -1_656  N
  Ba1       O2        Ba2              85.93(12)      1_645  .      1_535  N
  Ba1       O2        Ba2              85.93(12)      1_645  .      1_645  N
  Ba1       O2        Ba2           180.0000(34)      1_645  .     -1_655  N
  Ba1       O2        Ru1              87.26(24)      1_645  .      1_645  N
  Ba1       O2        Ru2              89.72(18)      1_645  .      2_644  N
  Ba2       O2        Ba2             171.26(21)      1_535  .      1_645  N
  Ba2       O2        Ba2              94.10(12)      1_535  .     -1_655  N
  Ba2       O2        Ru1              91.38(13)      1_535  .      1_645  N
  Ba2       O2        Ru2              88.39(12)      1_535  .      2_644  N
  Ba2       O2        Ba2              94.10(12)      1_645  .     -1_655  N
  Ba2       O2        Ru1              91.38(13)      1_645  .      1_645  N
  Ba2       O2        Ru2              88.41(12)      1_645  .      2_644  N
  Ba2       O2        Ru1              91.94(18)     -1_655  .      1_645  N
  Ba2       O2        Ru2              91.09(25)     -1_655  .      2_644  N
  Ru1       O2        Ru2               177.0(4)      1_645  .      2_644  N
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
