data_BARUO3_4H_VT_38_publ

_pd_block_id
  2017-01-06T09:16|BARUO3_4H_VT_38|bjk|Overall

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2017-01-06T09:16
_audit_author_name                     bjk
_audit_update_record
; 2017-01-06T09:16  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_4H_VT_38_overall

_refine_ls_shift/su_max                0.04
_refine_ls_shift/su_mean               0.01
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           36
_refine_ls_goodness_of_fit_all         2.54
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full

# pointers to the phase blocks
loop_   _pd_phase_block_id
      2017-01-06T09:16|BARUO3_4H_VT_38_phase1|bjk||
# pointers to the diffraction patterns
loop_   _pd_block_diffractogram_id
      ?

# Information for phase 1
data_BARUO3_4H_VT_38_phase_1

_pd_block_id
  2017-01-06T09:16|BARUO3_4H_VT_38_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_4H/G"
_cell_length_a                         5.81258(7)
_cell_length_b                         5.81258
_cell_length_c                         9.63116(12)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           281.804(9)
_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          0.0          1.0        Uiso   0.03939(21)   2
Ba
Ba2     0.3333       0.6667       0.25         1.0        Uiso   0.02818(18)   2
Ru
Ru1     0.6667       0.3333       0.11474(6)   1.0        Uiso   0.02026(13)   4
O-
O1      0.5          0.5          0.0          1.0        Uiso   0.0353(6)     6
O-
O2      0.3647(6)    0.18236(28)  0.25         1.0        Uiso   0.0353(6)     6

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   Ba  4.0        
                   Ru  4.0        
                   O- 12.0        
 
# 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                  4

# 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       Ba1             4.81558(6)  .      2_554  N
  Ba1       Ba1             4.81558(6)  .      2_555  N
  Ba1       Ba2             4.13045(4)  .      1_445  N
  Ba1       Ba2             4.13004(4)  .      1_545  N
  Ba1       Ba2             4.13045(4)  .      1_555  N
  Ba1       Ba2             4.13045(4)  .      2_544  N
  Ba1       Ba2             4.13045(4)  .      2_554  N
  Ba1       Ba2             4.13004(4)  .      2_654  N
  Ba1       Ru1            3.53333(18)  .      1_445  N
  Ba1       Ru1            3.53285(18)  .      1_455  N
  Ba1       Ru1            3.53333(18)  .      1_555  N
  Ba1       Ru1            3.53333(18)  .     -1_555  N
  Ba1       Ru1            3.53285(18)  .     -1_655  N
  Ba1       Ru1            3.53333(18)  .     -1_665  N
  Ba1       O1              2.90629(4)  .      1_445  N
  Ba1       O1              2.90629(4)  .      1_555  N
  Ba1       O1              2.90629(4)  .      3_555  N
  Ba1       O1              2.90629(4)  .      3_655  N
  Ba1       O1              2.90629(4)  .      5_555  N
  Ba1       O1              2.90629(4)  .      5_565  N
  Ba1       O2              3.0279(17)  .      1_555  N
  Ba1       O2              3.0279(17)  .      2_554  N
  Ba1       O2              3.0279(17)  .      3_555  N
  Ba1       O2              3.0279(17)  .      4_554  N
  Ba1       O2              3.0279(17)  .      5_555  N
  Ba1       O2              3.0279(17)  .      6_554  N
  Ba2       Ba1             4.13045(4)  .      1_555  N
  Ba2       Ba1             4.13004(4)  .      1_565  N
  Ba2       Ba1             4.13045(4)  .      1_665  N
  Ba2       Ba1             4.13045(4)  .      2_555  N
  Ba2       Ba1             4.13004(4)  .      2_565  N
  Ba2       Ba1             4.13045(4)  .      2_665  N
  Ba2       Ru1            3.59955(20)  .      1_455  N
  Ba2       Ru1            3.60049(20)  .      1_555  N
  Ba2       Ru1            3.59955(20)  .      1_565  N
  Ba2       Ru1              3.5129(5)  .      2_555  N
  Ba2       Ru1              3.5129(5)  .     -1_665  N
  Ba2       Ru1            3.60002(20)  .     -2_565  N
  Ba2       Ru1            3.60002(20)  .     -2_665  N
  Ba2       Ru1            3.59955(20)  .     -2_675  N
  Ba2       O1            2.934980(30)  .      1_555  N
  Ba2       O1            2.934690(30)  .      2_555  N
  Ba2       O1            2.934690(30)  .      3_665  N
  Ba2       O1            2.934980(30)  .      4_665  N
  Ba2       O1            2.934690(30)  .      5_565  N
  Ba2       O1            2.934690(30)  .      6_565  N
  Ba2       O2             2.91088(16)  .      1_555  N
  Ba2       O2             2.91030(16)  .      1_565  N
  Ba2       O2             2.91056(16)  .      3_555  N
  Ba2       O2             2.91057(16)  .      3_665  N
  Ba2       O2             2.91030(16)  .      5_565  N
  Ba2       O2             2.91088(16)  .      5_665  N
  Ru1       Ba1            3.53333(18)  .      1_555  N
  Ru1       Ba1            3.53285(18)  .      1_655  N
  Ru1       Ba1            3.53333(18)  .      1_665  N
  Ru1       Ba2            3.59955(20)  .      1_545  N
  Ru1       Ba2            3.60049(20)  .      1_555  N
  Ru1       Ba2            3.59955(20)  .      1_655  N
  Ru1       Ba2              3.5129(5)  .      2_654  N
  Ru1       Ru1             2.6054(11)  .     -2_665  N
  Ru1       O1             2.00945(30)  .      1_555  N
  Ru1       O1             2.00903(30)  .      3_655  N
  Ru1       O1             2.00903(30)  .      5_665  N
  Ru1       O2              2.0019(21)  .      1_555  N
  Ru1       O2              2.0016(21)  .      3_655  N
  Ru1       O2              2.0019(21)  .      5_665  N
  O1        Ba1             2.90629(4)  .      1_555  N
  O1        Ba1             2.90629(4)  .      1_665  N
  O1        Ba2           2.934980(30)  .      1_555  N
  O1        Ba2           2.934690(30)  .      2_654  N
  O1        Ru1            2.00945(30)  .      1_555  N
  O1        Ru1            2.00945(30)  .     -1_665  N
  O2        Ba1             3.0279(17)  .      1_555  N
  O2        Ba1             3.0279(17)  .      2_555  N
  O2        Ba2            2.91030(16)  .      1_545  N
  O2        Ba2            2.91088(16)  .      1_555  N
  O2        Ru1             2.0019(21)  .      1_555  N
  O2        Ru1             2.0016(21)  .     -2_665  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             89.4429(7)      1_445  .      1_545  N
  Ba2       Ba1       Ba2             89.4373(7)      1_445  .      1_555  N
  Ba2       Ba1       Ba2             90.5570(7)      1_445  .      2_544  N
  Ba2       Ba1       Ba2             90.5514(7)      1_445  .      2_554  N
  Ba2       Ba1       Ba2                  180.0      1_445  .      2_654  N
  Ba2       Ba1       Ru1              55.383(4)      1_445  .      1_445  N
  Ba2       Ba1       Ru1              55.370(4)      1_445  .      1_455  N
  Ba2       Ba1       Ru1             126.117(9)      1_445  .      1_555  N
  Ba2       Ba1       Ru1              53.883(9)      1_445  .     -1_555  N
  Ba2       Ba1       Ru1             124.630(4)      1_445  .     -1_655  N
  Ba2       Ba1       Ru1             124.617(4)      1_445  .     -1_665  N
  Ba2       Ba1       O1            45.28140(30)      1_445  .      1_445  N
  Ba2       Ba1       O1           134.71870(30)      1_445  .      1_555  N
  Ba2       Ba1       O1            45.27570(30)      1_445  .      3_555  N
  Ba2       Ba1       O1           134.72430(30)      1_445  .      3_655  N
  Ba2       Ba1       O1                  90.004      1_445  .      5_555  N
  Ba2       Ba1       O1                  89.996      1_445  .      5_565  N
  Ba2       Ba1       O2                91.67(4)      1_445  .      1_555  N
  Ba2       Ba1       O2            135.2226(19)      1_445  .      2_554  N
  Ba2       Ba1       O2             44.7715(19)      1_445  .      3_555  N
  Ba2       Ba1       O2                88.33(4)      1_445  .      4_554  N
  Ba2       Ba1       O2             44.7774(19)      1_445  .      5_555  N
  Ba2       Ba1       O2            135.2285(19)      1_445  .      6_554  N
  Ba2       Ba1       Ba2             89.4429(7)      1_545  .      1_555  N
  Ba2       Ba1       Ba2             90.5628(7)      1_545  .      2_544  N
  Ba2       Ba1       Ba2                  180.0      1_545  .      2_554  N
  Ba2       Ba1       Ba2             90.5628(7)      1_545  .      2_654  N
  Ba2       Ba1       Ru1              55.371(4)      1_545  .      1_445  N
  Ba2       Ba1       Ru1             126.110(9)      1_545  .      1_455  N
  Ba2       Ba1       Ru1              55.371(4)      1_545  .      1_555  N
  Ba2       Ba1       Ru1             124.629(4)      1_545  .     -1_555  N
  Ba2       Ba1       Ru1              53.890(9)      1_545  .     -1_655  N
  Ba2       Ba1       Ru1             124.629(4)      1_545  .     -1_665  N
  Ba2       Ba1       O1                    90.0      1_545  .      1_445  N
  Ba2       Ba1       O1                    90.0      1_545  .      1_555  N
  Ba2       Ba1       O1           134.71860(30)      1_545  .      3_555  N
  Ba2       Ba1       O1            45.28140(30)      1_545  .      3_655  N
  Ba2       Ba1       O1            45.28140(30)      1_545  .      5_555  N
  Ba2       Ba1       O1           134.71860(30)      1_545  .      5_565  N
  Ba2       Ba1       O2             44.7717(19)      1_545  .      1_555  N
  Ba2       Ba1       O2            135.2282(19)      1_545  .      2_554  N
  Ba2       Ba1       O2                91.66(4)      1_545  .      3_555  N
  Ba2       Ba1       O2            135.2283(19)      1_545  .      4_554  N
  Ba2       Ba1       O2             44.7718(19)      1_545  .      5_555  N
  Ba2       Ba1       O2                88.34(4)      1_545  .      6_554  N
  Ba2       Ba1       Ba2                  180.0      1_555  .      2_544  N
  Ba2       Ba1       Ba2             90.5570(7)      1_555  .      2_554  N
  Ba2       Ba1       Ba2             90.5628(7)      1_555  .      2_654  N
  Ba2       Ba1       Ru1             126.117(9)      1_555  .      1_445  N
  Ba2       Ba1       Ru1              55.370(4)      1_555  .      1_455  N
  Ba2       Ba1       Ru1              55.383(4)      1_555  .      1_555  N
  Ba2       Ba1       Ru1             124.617(4)      1_555  .     -1_555  N
  Ba2       Ba1       Ru1             124.630(4)      1_555  .     -1_655  N
  Ba2       Ba1       Ru1              53.883(9)      1_555  .     -1_665  N
  Ba2       Ba1       O1           134.71860(30)      1_555  .      1_445  N
  Ba2       Ba1       O1            45.28140(30)      1_555  .      1_555  N
  Ba2       Ba1       O1                  89.996      1_555  .      3_555  N
  Ba2       Ba1       O1                  90.004      1_555  .      3_655  N
  Ba2       Ba1       O1           134.72430(30)      1_555  .      5_555  N
  Ba2       Ba1       O1            45.27570(30)      1_555  .      5_565  N
  Ba2       Ba1       O2             44.7775(19)      1_555  .      1_555  N
  Ba2       Ba1       O2                88.33(4)      1_555  .      2_554  N
  Ba2       Ba1       O2             44.7714(19)      1_555  .      3_555  N
  Ba2       Ba1       O2            135.2225(19)      1_555  .      4_554  N
  Ba2       Ba1       O2                91.67(4)      1_555  .      5_555  N
  Ba2       Ba1       O2            135.2286(19)      1_555  .      6_554  N
  Ba2       Ba1       Ba2             89.4373(7)      2_544  .      2_554  N
  Ba2       Ba1       Ba2             89.4429(7)      2_544  .      2_654  N
  Ba2       Ba1       Ru1              53.883(9)      2_544  .      1_445  N
  Ba2       Ba1       Ru1             124.622(4)      2_544  .      1_455  N
  Ba2       Ba1       Ru1             124.625(4)      2_544  .      1_555  N
  Ba2       Ba1       Ru1              55.375(4)      2_544  .     -1_555  N
  Ba2       Ba1       Ru1              55.378(4)      2_544  .     -1_655  N
  Ba2       Ba1       Ru1             126.117(9)      2_544  .     -1_665  N
  Ba2       Ba1       O1            45.27570(30)      2_544  .      1_445  N
  Ba2       Ba1       O1           134.72430(30)      2_544  .      1_555  N
  Ba2       Ba1       O1                  89.996      2_544  .      3_555  N
  Ba2       Ba1       O1                  90.004      2_544  .      3_655  N
  Ba2       Ba1       O1            45.28140(30)      2_544  .      5_555  N
  Ba2       Ba1       O1           134.71860(30)      2_544  .      5_565  N
  Ba2       Ba1       O2            135.2285(19)      2_544  .      1_555  N
  Ba2       Ba1       O2                91.67(4)      2_544  .      2_554  N
  Ba2       Ba1       O2            135.2226(19)      2_544  .      3_555  N
  Ba2       Ba1       O2             44.7715(19)      2_544  .      4_554  N
  Ba2       Ba1       O2                88.33(4)      2_544  .      5_555  N
  Ba2       Ba1       O2             44.7774(19)      2_544  .      6_554  N
  Ba2       Ba1       Ba2             89.4429(7)      2_554  .      2_654  N
  Ba2       Ba1       Ru1             124.625(4)      2_554  .      1_445  N
  Ba2       Ba1       Ru1              53.886(9)      2_554  .      1_455  N
  Ba2       Ba1       Ru1             124.633(4)      2_554  .      1_555  N
  Ba2       Ba1       Ru1              55.367(4)      2_554  .     -1_555  N
  Ba2       Ba1       Ru1             126.114(9)      2_554  .     -1_655  N
  Ba2       Ba1       Ru1              55.375(4)      2_554  .     -1_665  N
  Ba2       Ba1       O1                  89.996      2_554  .      1_445  N
  Ba2       Ba1       O1                  90.004      2_554  .      1_555  N
  Ba2       Ba1       O1            45.27570(30)      2_554  .      3_555  N
  Ba2       Ba1       O1           134.72430(30)      2_554  .      3_655  N
  Ba2       Ba1       O1           134.71860(30)      2_554  .      5_555  N
  Ba2       Ba1       O1            45.28140(30)      2_554  .      5_565  N
  Ba2       Ba1       O2            135.2286(19)      2_554  .      1_555  N
  Ba2       Ba1       O2             44.7775(19)      2_554  .      2_554  N
  Ba2       Ba1       O2                88.33(4)      2_554  .      3_555  N
  Ba2       Ba1       O2             44.7714(19)      2_554  .      4_554  N
  Ba2       Ba1       O2            135.2225(19)      2_554  .      5_555  N
  Ba2       Ba1       O2                91.67(4)      2_554  .      6_554  N
  Ba2       Ba1       Ru1             124.621(4)      2_654  .      1_445  N
  Ba2       Ba1       Ru1             124.626(4)      2_654  .      1_455  N
  Ba2       Ba1       Ru1              53.887(9)      2_654  .      1_555  N
  Ba2       Ba1       Ru1             126.113(9)      2_654  .     -1_555  N
  Ba2       Ba1       Ru1              55.374(4)      2_654  .     -1_655  N
  Ba2       Ba1       Ru1              55.379(4)      2_654  .     -1_665  N
  Ba2       Ba1       O1           134.71860(30)      2_654  .      1_445  N
  Ba2       Ba1       O1            45.28140(30)      2_654  .      1_555  N
  Ba2       Ba1       O1           134.71860(30)      2_654  .      3_555  N
  Ba2       Ba1       O1            45.28140(30)      2_654  .      3_655  N
  Ba2       Ba1       O1                    90.0      2_654  .      5_555  N
  Ba2       Ba1       O1                    90.0      2_654  .      5_565  N
  Ba2       Ba1       O2                88.34(4)      2_654  .      1_555  N
  Ba2       Ba1       O2             44.7717(19)      2_654  .      2_554  N
  Ba2       Ba1       O2            135.2282(19)      2_654  .      3_555  N
  Ba2       Ba1       O2                91.66(4)      2_654  .      4_554  N
  Ba2       Ba1       O2            135.2283(19)      2_654  .      5_555  N
  Ba2       Ba1       O2             44.7718(19)      2_654  .      6_554  N
  Ru1       Ba1       Ru1             110.690(8)      1_445  .      1_455  N
  Ru1       Ba1       Ru1             110.679(8)      1_445  .      1_555  N
  Ru1       Ba1       Ru1              69.321(8)      1_445  .     -1_555  N
  Ru1       Ba1       Ru1              69.310(8)      1_445  .     -1_655  N
  Ru1       Ba1       Ru1                  180.0      1_445  .     -1_665  N
  Ru1       Ba1       O1               34.660(4)      1_445  .      1_445  N
  Ru1       Ba1       O1              145.339(4)      1_445  .      1_555  N
  Ru1       Ba1       O1                 90.0047      1_445  .      3_555  N
  Ru1       Ba1       O1                 89.9953      1_445  .      3_655  N
  Ru1       Ba1       O1               34.652(4)      1_445  .      5_555  N
  Ru1       Ba1       O1              145.348(4)      1_445  .      5_565  N
  Ru1       Ba1       O2              92.247(27)      1_445  .      1_555  N
  Ru1       Ba1       O2               145.55(4)      1_445  .      2_554  N
  Ru1       Ba1       O2              92.252(27)      1_445  .      3_555  N
  Ru1       Ba1       O2              87.753(27)      1_445  .      4_554  N
  Ru1       Ba1       O2                34.45(4)      1_445  .      5_555  N
  Ru1       Ba1       O2              87.748(27)      1_445  .      6_554  N
  Ru1       Ba1       Ru1             110.690(8)      1_455  .      1_555  N
  Ru1       Ba1       Ru1              69.310(8)      1_455  .     -1_555  N
  Ru1       Ba1       Ru1                  180.0      1_455  .     -1_655  N
  Ru1       Ba1       Ru1              69.310(8)      1_455  .     -1_665  N
  Ru1       Ba1       O1                    90.0      1_455  .      1_445  N
  Ru1       Ba1       O1                    90.0      1_455  .      1_555  N
  Ru1       Ba1       O1               34.658(4)      1_455  .      3_555  N
  Ru1       Ba1       O1              145.342(4)      1_455  .      3_655  N
  Ru1       Ba1       O1              145.342(4)      1_455  .      5_555  N
  Ru1       Ba1       O1               34.658(4)      1_455  .      5_565  N
  Ru1       Ba1       O2              92.247(27)      1_455  .      1_555  N
  Ru1       Ba1       O2              87.753(27)      1_455  .      2_554  N
  Ru1       Ba1       O2                34.45(4)      1_455  .      3_555  N
  Ru1       Ba1       O2              87.753(27)      1_455  .      4_554  N
  Ru1       Ba1       O2              92.247(27)      1_455  .      5_555  N
  Ru1       Ba1       O2               145.55(4)      1_455  .      6_554  N
  Ru1       Ba1       Ru1                  180.0      1_555  .     -1_555  N
  Ru1       Ba1       Ru1              69.310(8)      1_555  .     -1_655  N
  Ru1       Ba1       Ru1              69.321(8)      1_555  .     -1_665  N
  Ru1       Ba1       O1              145.339(4)      1_555  .      1_445  N
  Ru1       Ba1       O1               34.660(4)      1_555  .      1_555  N
  Ru1       Ba1       O1              145.348(4)      1_555  .      3_555  N
  Ru1       Ba1       O1               34.652(4)      1_555  .      3_655  N
  Ru1       Ba1       O1                 89.9953      1_555  .      5_555  N
  Ru1       Ba1       O1                 90.0047      1_555  .      5_565  N
  Ru1       Ba1       O2                34.45(4)      1_555  .      1_555  N
  Ru1       Ba1       O2              87.753(27)      1_555  .      2_554  N
  Ru1       Ba1       O2              92.252(27)      1_555  .      3_555  N
  Ru1       Ba1       O2               145.55(4)      1_555  .      4_554  N
  Ru1       Ba1       O2              92.247(27)      1_555  .      5_555  N
  Ru1       Ba1       O2              87.748(27)      1_555  .      6_554  N
  Ru1       Ba1       Ru1             110.690(8)     -1_555  .     -1_655  N
  Ru1       Ba1       Ru1             110.679(8)     -1_555  .     -1_665  N
  Ru1       Ba1       O1               34.660(4)     -1_555  .      1_445  N
  Ru1       Ba1       O1              145.339(4)     -1_555  .      1_555  N
  Ru1       Ba1       O1               34.652(4)     -1_555  .      3_555  N
  Ru1       Ba1       O1              145.348(4)     -1_555  .      3_655  N
  Ru1       Ba1       O1                 90.0047     -1_555  .      5_555  N
  Ru1       Ba1       O1                 89.9953     -1_555  .      5_565  N
  Ru1       Ba1       O2               145.55(4)     -1_555  .      1_555  N
  Ru1       Ba1       O2              92.247(27)     -1_555  .      2_554  N
  Ru1       Ba1       O2              87.748(27)     -1_555  .      3_555  N
  Ru1       Ba1       O2                34.45(4)     -1_555  .      4_554  N
  Ru1       Ba1       O2              87.753(27)     -1_555  .      5_555  N
  Ru1       Ba1       O2              92.252(27)     -1_555  .      6_554  N
  Ru1       Ba1       Ru1             110.690(8)     -1_655  .     -1_665  N
  Ru1       Ba1       O1                    90.0     -1_655  .      1_445  N
  Ru1       Ba1       O1                    90.0     -1_655  .      1_555  N
  Ru1       Ba1       O1              145.342(4)     -1_655  .      3_555  N
  Ru1       Ba1       O1               34.658(4)     -1_655  .      3_655  N
  Ru1       Ba1       O1               34.658(4)     -1_655  .      5_555  N
  Ru1       Ba1       O1              145.342(4)     -1_655  .      5_565  N
  Ru1       Ba1       O2              87.753(27)     -1_655  .      1_555  N
  Ru1       Ba1       O2              92.247(27)     -1_655  .      2_554  N
  Ru1       Ba1       O2               145.55(4)     -1_655  .      3_555  N
  Ru1       Ba1       O2              92.247(27)     -1_655  .      4_554  N
  Ru1       Ba1       O2              87.753(27)     -1_655  .      5_555  N
  Ru1       Ba1       O2                34.45(4)     -1_655  .      6_554  N
  Ru1       Ba1       O1              145.339(4)     -1_665  .      1_445  N
  Ru1       Ba1       O1               34.660(4)     -1_665  .      1_555  N
  Ru1       Ba1       O1                 89.9953     -1_665  .      3_555  N
  Ru1       Ba1       O1                 90.0047     -1_665  .      3_655  N
  Ru1       Ba1       O1              145.348(4)     -1_665  .      5_555  N
  Ru1       Ba1       O1               34.652(4)     -1_665  .      5_565  N
  Ru1       Ba1       O2              87.753(27)     -1_665  .      1_555  N
  Ru1       Ba1       O2                34.45(4)     -1_665  .      2_554  N
  Ru1       Ba1       O2              87.748(27)     -1_665  .      3_555  N
  Ru1       Ba1       O2              92.247(27)     -1_665  .      4_554  N
  Ru1       Ba1       O2               145.55(4)     -1_665  .      5_555  N
  Ru1       Ba1       O2              92.252(27)     -1_665  .      6_554  N
  O1        Ba1       O1                   180.0      1_445  .      1_555  N
  O1        Ba1       O1                    60.0      1_445  .      3_555  N
  O1        Ba1       O1                   120.0      1_445  .      3_655  N
  O1        Ba1       O1                    60.0      1_445  .      5_555  N
  O1        Ba1       O1                   120.0      1_445  .      5_565  N
  O1        Ba1       O2             121.675(35)      1_445  .      1_555  N
  O1        Ba1       O2             121.676(35)      1_445  .      2_554  N
  O1        Ba1       O2                 90.0001      1_445  .      3_555  N
  O1        Ba1       O2              58.325(35)      1_445  .      4_554  N
  O1        Ba1       O2              58.324(35)      1_445  .      5_555  N
  O1        Ba1       O2                 89.9999      1_445  .      6_554  N
  O1        Ba1       O1                   120.0      1_555  .      3_555  N
  O1        Ba1       O1                    60.0      1_555  .      3_655  N
  O1        Ba1       O1                   120.0      1_555  .      5_555  N
  O1        Ba1       O1                    60.0      1_555  .      5_565  N
  O1        Ba1       O2              58.325(35)      1_555  .      1_555  N
  O1        Ba1       O2              58.324(35)      1_555  .      2_554  N
  O1        Ba1       O2                 89.9999      1_555  .      3_555  N
  O1        Ba1       O2             121.675(35)      1_555  .      4_554  N
  O1        Ba1       O2             121.676(35)      1_555  .      5_555  N
  O1        Ba1       O2                 90.0001      1_555  .      6_554  N
  O1        Ba1       O1                   180.0      3_555  .      3_655  N
  O1        Ba1       O1                   120.0      3_555  .      5_555  N
  O1        Ba1       O1                    60.0      3_555  .      5_565  N
  O1        Ba1       O2             121.676(35)      3_555  .      1_555  N
  O1        Ba1       O2                 90.0001      3_555  .      2_554  N
  O1        Ba1       O2              58.325(35)      3_555  .      3_555  N
  O1        Ba1       O2              58.324(35)      3_555  .      4_554  N
  O1        Ba1       O2                 89.9999      3_555  .      5_555  N
  O1        Ba1       O2             121.675(35)      3_555  .      6_554  N
  O1        Ba1       O1                    60.0      3_655  .      5_555  N
  O1        Ba1       O1                   120.0      3_655  .      5_565  N
  O1        Ba1       O2              58.324(35)      3_655  .      1_555  N
  O1        Ba1       O2                 89.9999      3_655  .      2_554  N
  O1        Ba1       O2             121.675(35)      3_655  .      3_555  N
  O1        Ba1       O2             121.676(35)      3_655  .      4_554  N
  O1        Ba1       O2                 90.0001      3_655  .      5_555  N
  O1        Ba1       O2              58.325(35)      3_655  .      6_554  N
  O1        Ba1       O1                   180.0      5_555  .      5_565  N
  O1        Ba1       O2                 89.9999      5_555  .      1_555  N
  O1        Ba1       O2             121.675(35)      5_555  .      2_554  N
  O1        Ba1       O2             121.676(35)      5_555  .      3_555  N
  O1        Ba1       O2                 90.0001      5_555  .      4_554  N
  O1        Ba1       O2              58.325(35)      5_555  .      5_555  N
  O1        Ba1       O2              58.324(35)      5_555  .      6_554  N
  O1        Ba1       O2                 90.0001      5_565  .      1_555  N
  O1        Ba1       O2              58.325(35)      5_565  .      2_554  N
  O1        Ba1       O2              58.324(35)      5_565  .      3_555  N
  O1        Ba1       O2                 89.9999      5_565  .      4_554  N
  O1        Ba1       O2             121.675(35)      5_565  .      5_555  N
  O1        Ba1       O2             121.676(35)      5_565  .      6_554  N
  O2        Ba1       O2               116.65(7)      1_555  .      2_554  N
  O2        Ba1       O2                63.35(7)      1_555  .      3_555  N
  O2        Ba1       O2                   180.0      1_555  .      4_554  N
  O2        Ba1       O2                63.35(7)      1_555  .      5_555  N
  O2        Ba1       O2               116.65(7)      1_555  .      6_554  N
  O2        Ba1       O2               116.65(7)      2_554  .      3_555  N
  O2        Ba1       O2                63.35(7)      2_554  .      4_554  N
  O2        Ba1       O2                   180.0      2_554  .      5_555  N
  O2        Ba1       O2                63.35(7)      2_554  .      6_554  N
  O2        Ba1       O2               116.65(7)      3_555  .      4_554  N
  O2        Ba1       O2                63.35(7)      3_555  .      5_555  N
  O2        Ba1       O2                   180.0      3_555  .      6_554  N
  O2        Ba1       O2               116.65(7)      4_554  .      5_555  N
  O2        Ba1       O2                63.35(7)      4_554  .      6_554  N
  O2        Ba1       O2               116.65(7)      5_555  .      6_554  N
  Ba1       Ba2       Ba1             89.4429(7)      1_555  .      1_565  N
  Ba1       Ba2       Ba1             89.4373(7)      1_555  .      1_665  N
  Ba1       Ba2       Ba1            71.3147(10)      1_555  .      2_555  N
  Ba1       Ba2       Ba1          132.06500(30)      1_555  .      2_565  N
  Ba1       Ba2       Ba1          132.05231(30)      1_555  .      2_665  N
  Ba1       Ba2       Ru1            125.6573(5)      1_555  .      2_555  N
  Ba1       Ba2       Ru1             54.3427(5)      1_555  .     -1_665  N
  Ba1       Ba2       O1            44.71860(30)      1_555  .      1_555  N
  Ba1       Ba2       O1             104.2397(7)      1_555  .      2_555  N
  Ba1       Ba2       O1              89.2120(9)      1_555  .      3_665  N
  Ba1       Ba2       O1             104.2342(7)      1_555  .      4_665  N
  Ba1       Ba2       O1            44.71860(30)      1_555  .      5_565  N
  Ba1       Ba2       O1                160.5266      1_555  .      6_565  N
  Ba1       Ba2       O2              47.111(34)      1_555  .      1_555  N
  Ba1       Ba2       O2             136.447(30)      1_555  .      1_565  N
  Ba1       Ba2       O2              47.111(34)      1_555  .      3_555  N
  Ba1       Ba2       O2             136.436(30)      1_555  .      3_665  N
  Ba1       Ba2       O2                87.47(5)      1_555  .      5_565  N
  Ba1       Ba2       O2                87.47(5)      1_555  .      5_665  N
  Ba1       Ba2       Ba1             89.4429(7)      1_565  .      1_665  N
  Ba1       Ba2       Ba1          132.06500(30)      1_565  .      2_555  N
  Ba1       Ba2       Ba1            71.3228(10)      1_565  .      2_565  N
  Ba1       Ba2       Ba1          132.06500(30)      1_565  .      2_665  N
  Ba1       Ba2       Ru1            125.6696(5)      1_565  .      2_555  N
  Ba1       Ba2       Ru1             54.3386(5)      1_565  .     -1_665  N
  Ba1       Ba2       O1              89.2160(9)      1_565  .      1_555  N
  Ba1       Ba2       O1             104.2494(7)      1_565  .      2_555  N
  Ba1       Ba2       O1            44.72430(30)      1_565  .      3_665  N
  Ba1       Ba2       O1                160.5388      1_565  .      4_665  N
  Ba1       Ba2       O1            44.72430(30)      1_565  .      5_565  N
  Ba1       Ba2       O1             104.2494(7)      1_565  .      6_565  N
  Ba1       Ba2       O2             136.440(30)      1_565  .      1_555  N
  Ba1       Ba2       O2              47.117(34)      1_565  .      1_565  N
  Ba1       Ba2       O2                87.48(5)      1_565  .      3_555  N
  Ba1       Ba2       O2                87.48(5)      1_565  .      3_665  N
  Ba1       Ba2       O2              47.117(34)      1_565  .      5_565  N
  Ba1       Ba2       O2             136.440(30)      1_565  .      5_665  N
  Ba1       Ba2       Ba1          132.05231(30)      1_665  .      2_555  N
  Ba1       Ba2       Ba1          132.06500(30)      1_665  .      2_565  N
  Ba1       Ba2       Ba1            71.3147(10)      1_665  .      2_665  N
  Ba1       Ba2       Ru1            125.6491(5)      1_665  .      2_555  N
  Ba1       Ba2       Ru1             54.3427(5)      1_665  .     -1_665  N
  Ba1       Ba2       O1            44.71870(30)      1_665  .      1_555  N
  Ba1       Ba2       O1                160.5267      1_665  .      2_555  N
  Ba1       Ba2       O1            44.71870(30)      1_665  .      3_665  N
  Ba1       Ba2       O1             104.2342(7)      1_665  .      4_665  N
  Ba1       Ba2       O1              89.2120(9)      1_665  .      5_565  N
  Ba1       Ba2       O1             104.2397(7)      1_665  .      6_565  N
  Ba1       Ba2       O2                87.47(5)      1_665  .      1_555  N
  Ba1       Ba2       O2                87.47(5)      1_665  .      1_565  N
  Ba1       Ba2       O2             136.436(30)      1_665  .      3_555  N
  Ba1       Ba2       O2              47.111(34)      1_665  .      3_665  N
  Ba1       Ba2       O2             136.447(30)      1_665  .      5_565  N
  Ba1       Ba2       O2              47.111(34)      1_665  .      5_665  N
  Ba1       Ba2       Ba1             89.4429(7)      2_555  .      2_565  N
  Ba1       Ba2       Ba1             89.4373(7)      2_555  .      2_665  N
  Ba1       Ba2       Ru1             54.3427(5)      2_555  .      2_555  N
  Ba1       Ba2       Ru1            125.6573(5)      2_555  .     -1_665  N
  Ba1       Ba2       O1             104.2342(7)      2_555  .      1_555  N
  Ba1       Ba2       O1            44.71870(30)      2_555  .      2_555  N
  Ba1       Ba2       O1                160.5267      2_555  .      3_665  N
  Ba1       Ba2       O1            44.71870(30)      2_555  .      4_665  N
  Ba1       Ba2       O1             104.2397(7)      2_555  .      5_565  N
  Ba1       Ba2       O1              89.2120(9)      2_555  .      6_565  N
  Ba1       Ba2       O2              47.111(34)      2_555  .      1_555  N
  Ba1       Ba2       O2             136.447(30)      2_555  .      1_565  N
  Ba1       Ba2       O2              47.111(34)      2_555  .      3_555  N
  Ba1       Ba2       O2             136.436(30)      2_555  .      3_665  N
  Ba1       Ba2       O2                87.47(5)      2_555  .      5_565  N
  Ba1       Ba2       O2                87.47(5)      2_555  .      5_665  N
  Ba1       Ba2       Ba1             89.4429(7)      2_565  .      2_665  N
  Ba1       Ba2       Ru1             54.3468(5)      2_565  .      2_555  N
  Ba1       Ba2       Ru1            125.6614(5)      2_565  .     -1_665  N
  Ba1       Ba2       O1                160.5388      2_565  .      1_555  N
  Ba1       Ba2       O1            44.72430(30)      2_565  .      2_555  N
  Ba1       Ba2       O1             104.2494(7)      2_565  .      3_665  N
  Ba1       Ba2       O1              89.2160(9)      2_565  .      4_665  N
  Ba1       Ba2       O1             104.2494(7)      2_565  .      5_565  N
  Ba1       Ba2       O1            44.72430(30)      2_565  .      6_565  N
  Ba1       Ba2       O2             136.440(30)      2_565  .      1_555  N
  Ba1       Ba2       O2              47.117(34)      2_565  .      1_565  N
  Ba1       Ba2       O2                87.48(5)      2_565  .      3_555  N
  Ba1       Ba2       O2                87.48(5)      2_565  .      3_665  N
  Ba1       Ba2       O2              47.117(34)      2_565  .      5_565  N
  Ba1       Ba2       O2             136.440(30)      2_565  .      5_665  N
  Ba1       Ba2       Ru1             54.3345(5)      2_665  .      2_555  N
  Ba1       Ba2       Ru1            125.6573(5)      2_665  .     -1_665  N
  Ba1       Ba2       O1             104.2342(7)      2_665  .      1_555  N
  Ba1       Ba2       O1              89.2120(9)      2_665  .      2_555  N
  Ba1       Ba2       O1             104.2397(7)      2_665  .      3_665  N
  Ba1       Ba2       O1            44.71860(30)      2_665  .      4_665  N
  Ba1       Ba2       O1                160.5266      2_665  .      5_565  N
  Ba1       Ba2       O1            44.71860(30)      2_665  .      6_565  N
  Ba1       Ba2       O2                87.47(5)      2_665  .      1_555  N
  Ba1       Ba2       O2                87.47(5)      2_665  .      1_565  N
  Ba1       Ba2       O2             136.436(30)      2_665  .      3_555  N
  Ba1       Ba2       O2              47.111(34)      2_665  .      3_665  N
  Ba1       Ba2       O2             136.447(30)      2_665  .      5_565  N
  Ba1       Ba2       O2              47.111(34)      2_665  .      5_665  N
  Ru1       Ba2       Ru1                  180.0      2_555  .     -1_665  N
  Ru1       Ba2       O1             145.1144(5)      2_555  .      1_555  N
  Ru1       Ba2       O1              34.8775(5)      2_555  .      2_555  N
  Ru1       Ba2       O1             145.1307(5)      2_555  .      3_665  N
  Ru1       Ba2       O1              34.8692(5)      2_555  .      4_665  N
  Ru1       Ba2       O1             145.1389(5)      2_555  .      5_565  N
  Ru1       Ba2       O1              34.8693(5)      2_555  .      6_565  N
  Ru1       Ba2       O2                 89.9948      2_555  .      1_555  N
  Ru1       Ba2       O2                 90.0043      2_555  .      1_565  N
  Ru1       Ba2       O2                 90.0052      2_555  .      3_555  N
  Ru1       Ba2       O2                 89.9957      2_555  .      3_665  N
  Ru1       Ba2       O2                 90.0095      2_555  .      5_565  N
  Ru1       Ba2       O2                 89.9905      2_555  .      5_665  N
  Ru1       Ba2       O1              34.8774(5)     -1_665  .      1_555  N
  Ru1       Ba2       O1             145.1307(5)     -1_665  .      2_555  N
  Ru1       Ba2       O1              34.8693(5)     -1_665  .      3_665  N
  Ru1       Ba2       O1             145.1226(5)     -1_665  .      4_665  N
  Ru1       Ba2       O1              34.8693(5)     -1_665  .      5_565  N
  Ru1       Ba2       O1             145.1307(5)     -1_665  .      6_565  N
  Ru1       Ba2       O2                    90.0     -1_665  .      1_555  N
  Ru1       Ba2       O2                    90.0     -1_665  .      1_565  N
  Ru1       Ba2       O2                    90.0     -1_665  .      3_555  N
  Ru1       Ba2       O2                    90.0     -1_665  .      3_665  N
  Ru1       Ba2       O2                    90.0     -1_665  .      5_565  N
  Ru1       Ba2       O2                    90.0     -1_665  .      5_665  N
  O1        Ba2       O1             146.7717(4)      1_555  .      2_555  N
  O1        Ba2       O1              59.3577(8)      1_555  .      3_665  N
  O1        Ba2       O1             110.2452(9)      1_555  .      4_665  N
  O1        Ba2       O1              59.3577(8)      1_555  .      5_565  N
  O1        Ba2       O1             146.7717(4)      1_555  .      6_565  N
  O1        Ba2       O2              59.335(17)      1_555  .      1_555  N
  O1        Ba2       O2             118.616(20)      1_555  .      1_565  N
  O1        Ba2       O2              91.775(32)      1_555  .      3_555  N
  O1        Ba2       O2              91.775(32)      1_555  .      3_665  N
  O1        Ba2       O2             118.616(20)      1_555  .      5_565  N
  O1        Ba2       O2              59.335(17)      1_555  .      5_665  N
  O1        Ba2       O1             146.7906(4)      2_555  .      3_665  N
  O1        Ba2       O1              59.3577(8)      2_555  .      4_665  N
  O1        Ba2       O1             110.2614(9)      2_555  .      5_565  N
  O1        Ba2       O1              59.3609(8)      2_555  .      6_565  N
  O1        Ba2       O2              91.774(32)      2_555  .      1_555  N
  O1        Ba2       O2              91.786(32)      2_555  .      1_565  N
  O1        Ba2       O2              59.342(17)      2_555  .      3_555  N
  O1        Ba2       O2             118.617(20)      2_555  .      3_665  N
  O1        Ba2       O2              59.345(17)      2_555  .      5_565  N
  O1        Ba2       O2             118.607(20)      2_555  .      5_665  N
  O1        Ba2       O1             146.7717(4)      3_665  .      4_665  N
  O1        Ba2       O1              59.3609(8)      3_665  .      5_565  N
  O1        Ba2       O1             110.2614(9)      3_665  .      6_565  N
  O1        Ba2       O2             118.607(20)      3_665  .      1_555  N
  O1        Ba2       O2              59.345(17)      3_665  .      1_565  N
  O1        Ba2       O2             118.617(20)      3_665  .      3_555  N
  O1        Ba2       O2              59.342(17)      3_665  .      3_665  N
  O1        Ba2       O2              91.786(32)      3_665  .      5_565  N
  O1        Ba2       O2              91.774(32)      3_665  .      5_665  N
  O1        Ba2       O1             146.7717(4)      4_665  .      5_565  N
  O1        Ba2       O1              59.3577(8)      4_665  .      6_565  N
  O1        Ba2       O2              59.335(17)      4_665  .      1_555  N
  O1        Ba2       O2             118.616(20)      4_665  .      1_565  N
  O1        Ba2       O2              91.775(32)      4_665  .      3_555  N
  O1        Ba2       O2              91.775(32)      4_665  .      3_665  N
  O1        Ba2       O2             118.616(20)      4_665  .      5_565  N
  O1        Ba2       O2              59.335(17)      4_665  .      5_665  N
  O1        Ba2       O1             146.7905(4)      5_565  .      6_565  N
  O1        Ba2       O2              91.774(32)      5_565  .      1_555  N
  O1        Ba2       O2              91.786(32)      5_565  .      1_565  N
  O1        Ba2       O2              59.342(17)      5_565  .      3_555  N
  O1        Ba2       O2             118.617(20)      5_565  .      3_665  N
  O1        Ba2       O2              59.345(17)      5_565  .      5_565  N
  O1        Ba2       O2             118.607(20)      5_565  .      5_665  N
  O1        Ba2       O2             118.607(20)      6_565  .      1_555  N
  O1        Ba2       O2              59.345(17)      6_565  .      1_565  N
  O1        Ba2       O2             118.617(20)      6_565  .      3_555  N
  O1        Ba2       O2              59.342(17)      6_565  .      3_665  N
  O1        Ba2       O2              91.786(32)      6_565  .      5_565  N
  O1        Ba2       O2              91.774(32)      6_565  .      5_665  N
  O2        Ba2       O2              173.77(11)      1_555  .      1_565  N
  O2        Ba2       O2               66.22(11)      1_555  .      3_555  N
  O2        Ba2       O2                119.9904      1_555  .      3_665  N
  O2        Ba2       O2                119.9994      1_555  .      5_565  N
  O2        Ba2       O2               53.77(11)      1_555  .      5_665  N
  O2        Ba2       O2                120.0102      1_565  .      3_555  N
  O2        Ba2       O2               53.78(11)      1_565  .      3_665  N
  O2        Ba2       O2               66.23(11)      1_565  .      5_565  N
  O2        Ba2       O2                119.9994      1_565  .      5_665  N
  O2        Ba2       O2              173.79(11)      3_555  .      3_665  N
  O2        Ba2       O2               53.78(11)      3_555  .      5_565  N
  O2        Ba2       O2                119.9904      3_555  .      5_665  N
  O2        Ba2       O2                120.0102      3_665  .      5_565  N
  O2        Ba2       O2               66.22(11)      3_665  .      5_665  N
  O2        Ba2       O2              173.77(11)      5_565  .      5_665  N
  Ba1       Ru1       Ba1             110.690(8)      1_555  .      1_655  N
  Ba1       Ru1       Ba1             110.679(8)      1_555  .      1_665  N
  Ba1       Ru1       Ba2              71.766(9)      1_555  .      2_654  N
  Ba1       Ru1       Ru1             108.215(9)      1_555  .     -2_665  N
  Ba1       Ru1       O1               55.340(4)      1_555  .      1_555  N
  Ba1       Ru1       O1               55.340(4)      1_555  .      3_655  N
  Ba1       Ru1       O1             128.402(22)      1_555  .      5_665  N
  Ba1       Ru1       O2                58.82(5)      1_555  .      1_555  N
  Ba1       Ru1       O2              124.345(8)      1_555  .      3_655  N
  Ba1       Ru1       O2              124.330(8)      1_555  .      5_665  N
  Ba1       Ru1       Ba1             110.690(8)      1_655  .      1_665  N
  Ba1       Ru1       Ba2              71.780(9)      1_655  .      2_654  N
  Ba1       Ru1       Ru1             108.240(9)      1_655  .     -2_665  N
  Ba1       Ru1       O1             128.408(22)      1_655  .      1_555  N
  Ba1       Ru1       O1               55.351(4)      1_655  .      3_655  N
  Ba1       Ru1       O1               55.351(4)      1_655  .      5_665  N
  Ba1       Ru1       O2              124.352(8)      1_655  .      1_555  N
  Ba1       Ru1       O2                58.83(5)      1_655  .      3_655  N
  Ba1       Ru1       O2              124.352(8)      1_655  .      5_665  N
  Ba1       Ru1       Ba2              71.774(9)      1_665  .      2_654  N
  Ba1       Ru1       Ru1             108.226(9)      1_665  .     -2_665  N
  Ba1       Ru1       O1               55.340(4)      1_665  .      1_555  N
  Ba1       Ru1       O1             128.402(22)      1_665  .      3_655  N
  Ba1       Ru1       O1               55.340(4)      1_665  .      5_665  N
  Ba1       Ru1       O2              124.330(8)      1_665  .      1_555  N
  Ba1       Ru1       O2              124.345(8)      1_665  .      3_655  N
  Ba1       Ru1       O2                58.82(5)      1_665  .      5_665  N
  Ba2       Ru1       Ru1                  180.0      2_654  .     -2_665  N
  Ba2       Ru1       O1              56.628(13)      2_654  .      1_555  N
  Ba2       Ru1       O1              56.628(13)      2_654  .      3_655  N
  Ba2       Ru1       O1              56.636(13)      2_654  .      5_665  N
  Ba2       Ru1       O2               130.59(6)      2_654  .      1_555  N
  Ba2       Ru1       O2               130.61(6)      2_654  .      3_655  N
  Ba2       Ru1       O2               130.60(6)      2_654  .      5_665  N
  Ru1       Ru1       O1             123.353(13)     -2_665  .      1_555  N
  Ru1       Ru1       O1             123.372(13)     -2_665  .      3_655  N
  Ru1       Ru1       O1             123.383(13)     -2_665  .      5_665  N
  Ru1       Ru1       O2                49.39(6)     -2_665  .      1_555  N
  Ru1       Ru1       O2                49.41(6)     -2_665  .      3_655  N
  Ru1       Ru1       O2                49.40(6)     -2_665  .      5_665  N
  O1        Ru1       O1              92.644(18)      1_555  .      3_655  N
  O1        Ru1       O1              92.644(18)      1_555  .      5_665  N
  O1        Ru1       O2                92.33(4)      1_555  .      1_555  N
  O1        Ru1       O2               172.76(6)      1_555  .      3_655  N
  O1        Ru1       O2                92.33(4)      1_555  .      5_665  N
  O1        Ru1       O1              92.656(18)      3_655  .      5_665  N
  O1        Ru1       O2                92.34(4)      3_655  .      1_555  N
  O1        Ru1       O2                92.35(4)      3_655  .      3_655  N
  O1        Ru1       O2               172.78(6)      3_655  .      5_665  N
  O1        Ru1       O2               172.78(6)      5_665  .      1_555  N
  O1        Ru1       O2                92.35(4)      5_665  .      3_655  N
  O1        Ru1       O2                92.34(4)      5_665  .      5_665  N
  O2        Ru1       O2                82.23(8)      1_555  .      3_655  N
  O2        Ru1       O2                82.22(8)      1_555  .      5_665  N
  O2        Ru1       O2                82.23(8)      3_655  .      5_665  N
  Ba1       O1        Ba1                  180.0      1_555  .      1_665  N
  Ba1       O1        Ba2                   90.0      1_555  .      1_555  N
  Ba1       O1        Ba2                89.9943      1_555  .      2_654  N
  Ba1       O1        Ru1                   90.0      1_555  .      1_555  N
  Ba1       O1        Ru1                   90.0      1_555  .     -1_665  N
  Ba1       O1        Ba2                   90.0      1_665  .      1_555  N
  Ba1       O1        Ba2                90.0057      1_665  .      2_654  N
  Ba1       O1        Ru1                   90.0      1_665  .      1_555  N
  Ba1       O1        Ru1                   90.0      1_665  .     -1_665  N
  Ba2       O1        Ba2                  180.0      1_555  .      2_654  N
  Ba2       O1        Ru1             91.513(13)      1_555  .      1_555  N
  Ba2       O1        Ru1             88.487(13)      1_555  .     -1_665  N
  Ba2       O1        Ru1             88.495(13)      2_654  .      1_555  N
  Ba2       O1        Ru1             91.505(13)      2_654  .     -1_665  N
  Ru1       O1        Ru1                  180.0      1_555  .     -1_665  N
  Ba1       O2        Ba1              105.35(9)      1_555  .      2_555  N
  Ba1       O2        Ba2               88.11(4)      1_555  .      1_545  N
  Ba1       O2        Ba2               88.11(4)      1_555  .      1_555  N
  Ba1       O2        Ru1             86.730(17)      1_555  .      1_555  N
  Ba1       O2        Ru1             167.93(10)      1_555  .     -2_665  N
  Ba1       O2        Ba2               88.11(4)      2_555  .      1_545  N
  Ba1       O2        Ba2               88.11(4)      2_555  .      1_555  N
  Ba1       O2        Ru1             167.92(10)      2_555  .      1_555  N
  Ba1       O2        Ru1             86.721(17)      2_555  .     -2_665  N
  Ba2       O2        Ba2             173.77(11)      1_545  .      1_555  N
  Ba2       O2        Ru1               92.36(4)      1_545  .      1_555  N
  Ba2       O2        Ru1               92.36(4)      1_545  .     -2_665  N
  Ba2       O2        Ru1               92.37(4)      1_555  .      1_555  N
  Ba2       O2        Ru1               92.36(4)      1_555  .     -2_665  N
  Ru1       O2        Ru1              81.20(11)      1_555  .     -2_665  N
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
