data_BARUO3_AP_RT_0_publ

_pd_block_id
  2017-01-06T09:25|BARUO3_AP_RT_0|BJK|Overall

_audit_creation_method  "from EXP file using GSAS2CIF"
_audit_creation_date                   2017-01-06T09:25
_audit_author_name                     BJK
_audit_update_record
; 2017-01-06T09:25  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_AP_RT_0_overall

_refine_ls_shift/su_max                1.50
_refine_ls_shift/su_mean               0.14
_computing_structure_refinement        GSAS
_refine_ls_number_parameters           48
_refine_ls_goodness_of_fit_all         3.06
_refine_ls_number_restraints           0
_refine_ls_matrix_type                 full

# pointers to the phase blocks
loop_   _pd_phase_block_id
      2017-01-06T09:25|BARUO3_AP_RT_0_phase1|BJK||
# pointers to the diffraction patterns
loop_   _pd_block_diffractogram_id
      ?

# Information for phase 1
data_BARUO3_AP_RT_0_phase_1

_pd_block_id
  2017-01-06T09:25|BARUO3_AP_RT_0_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_AP.c"
_cell_length_a                         5.74823(21)
_cell_length_b                         5.74823
_cell_length_c                         21.5782(8)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      120.0
_cell_volume                           617.47(6)
_symmetry_cell_setting                 trigonal
_symmetry_space_group_name_H-M         "R -3 m H"
loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz
       1 +x,+y,+z 
       2 -y,x-y,+z 
       3 y-x,-x,+z 
       4 y-x,+y,+z 
       5 -y,-x,+z 
       6 +x,x-y,+z 
      -1 -x,-y,-z 
      -2 +y,y-x,-z 
      -3 x-y,+x,-z 
      -4 x-y,-y,-z 
      -5 +y,+x,-z 
      -6 -x,y-x,-z 
     101 +x+1/3,+y+2/3,+z+2/3 
     102 -y+1/3,x-y+2/3,+z+2/3 
     103 y-x+1/3,-x+2/3,+z+2/3 
     104 y-x+1/3,+y+2/3,+z+2/3 
     105 -y+1/3,-x+2/3,+z+2/3 
     106 +x+1/3,x-y+2/3,+z+2/3 
    -101 -x+2/3,-y+1/3,-z+1/3 
    -102 +y+2/3,y-x+1/3,-z+1/3 
    -103 x-y+2/3,+x+1/3,-z+1/3 
    -104 x-y+2/3,-y+1/3,-z+1/3 
    -105 +y+2/3,+x+1/3,-z+1/3 
    -106 -x+2/3,y-x+1/3,-z+1/3 
     201 +x+2/3,+y+1/3,+z+1/3 
     202 -y+2/3,x-y+1/3,+z+1/3 
     203 y-x+2/3,-x+1/3,+z+1/3 
     204 y-x+2/3,+y+1/3,+z+1/3 
     205 -y+2/3,-x+1/3,+z+1/3 
     206 +x+2/3,x-y+1/3,+z+1/3 
    -201 -x+1/3,-y+2/3,-z+2/3 
    -202 +y+1/3,y-x+2/3,-z+2/3 
    -203 x-y+1/3,+x+2/3,-z+2/3 
    -204 x-y+1/3,-y+2/3,-z+2/3 
    -205 +y+1/3,+x+2/3,-z+2/3 
    -206 -x+1/3,y-x+2/3,-z+2/3 

# 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   0.00581(28)   3
Ba
Ba2     0.0          0.0          0.217729(34  1.0        Uiso   0.00493(20)   6
Ru
Ru1     0.0          0.0          0.5          1.0        Uiso   0.00796(31)   3
Ru
Ru2     0.0          0.0          0.38309(5)   1.0        Uiso   0.00337(19)   6
O-
O1      0.5          0.0          0.0          1.0        Uiso   0.0127(8)     9
O-
O2      0.1768(4)    0.3535(7)    0.10778(20)  1.0        Uiso   0.0127(8)    18

loop_ _atom_type_symbol
      _atom_type_number_in_cell
                   Ba  9.0        
                   Ru  9.0        
                   O- 27.0        
 
# 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                  9

# 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              4.6982(8)  .      1_555  N
  Ba1       Ba2              4.6982(8)  .     -1_555  N
  Ba1       Ba2              4.1517(5)  .    101_444  N
  Ba1       Ba2              4.1517(5)  .    101_544  N
  Ba1       Ba2              4.1517(5)  .    101_554  N
  Ba1       Ba2              4.1517(5)  .   -201_334  N
  Ba1       Ba2              4.1517(5)  .   -201_344  N
  Ba1       Ba2              4.1517(5)  .   -201_444  N
  Ba1       Ru2              3.4881(4)  .    101_444  N
  Ba1       Ru2              3.4881(4)  .    101_544  N
  Ba1       Ru2              3.4881(4)  .    101_554  N
  Ba1       Ru2              3.4881(4)  .   -201_334  N
  Ba1       Ru2              3.4881(4)  .   -201_344  N
  Ba1       Ru2              3.4881(4)  .   -201_444  N
  Ba1       O1             2.87411(10)  .      1_455  N
  Ba1       O1             2.87411(10)  .      1_555  N
  Ba1       O1             2.87411(10)  .      2_545  N
  Ba1       O1             2.87411(10)  .      2_555  N
  Ba1       O1             2.87411(10)  .      3_555  N
  Ba1       O1             2.87411(10)  .      3_665  N
  Ba1       O2                2.916(4)  .      1_555  N
  Ba1       O2                2.916(4)  .      2_555  N
  Ba1       O2                2.916(4)  .      3_555  N
  Ba1       O2                2.916(4)  .     -1_555  N
  Ba1       O2                2.916(4)  .     -2_555  N
  Ba1       O2                2.916(4)  .     -3_555  N
  Ba2       Ba1              4.6982(8)  .      1_555  N
  Ba2       Ba1              4.1517(5)  .    201_445  N
  Ba2       Ba1              4.1517(5)  .    201_455  N
  Ba2       Ba1              4.1517(5)  .    201_555  N
  Ba2       Ba2              3.9837(8)  .   -201_334  N
  Ba2       Ba2              3.9837(8)  .   -201_344  N
  Ba2       Ba2              3.9837(8)  .   -201_444  N
  Ba2       Ru1            3.49687(26)  .    101_444  N
  Ba2       Ru1            3.49687(26)  .    101_544  N
  Ba2       Ru1            3.49687(26)  .    101_554  N
  Ba2       Ru2             3.5682(12)  .      1_555  N
  Ba2       Ru2              3.6101(6)  .   -101_334  N
  Ba2       Ru2              3.6101(6)  .   -101_434  N
  Ba2       Ru2              3.6101(6)  .   -101_444  N
  Ba2       O1               2.9960(6)  .    201_455  N
  Ba2       O1               2.9960(6)  .    202_445  N
  Ba2       O1               2.9960(6)  .    203_555  N
  Ba2       O2                2.954(4)  .      1_555  N
  Ba2       O2                2.954(4)  .      2_555  N
  Ba2       O2                2.954(4)  .      3_555  N
  Ba2       O2             2.88084(30)  .   -201_344  N
  Ba2       O2             2.88082(30)  .   -201_444  N
  Ba2       O2             2.88084(30)  .   -202_334  N
  Ba2       O2             2.88082(30)  .   -202_344  N
  Ba2       O2             2.88082(30)  .   -203_334  N
  Ba2       O2             2.88084(30)  .   -203_444  N
  Ru1       Ba2            3.49687(26)  .   -101_334  N
  Ru1       Ba2            3.49687(26)  .   -101_434  N
  Ru1       Ba2            3.49687(26)  .   -101_444  N
  Ru1       Ba2            3.49687(26)  .    201_445  N
  Ru1       Ba2            3.49687(26)  .    201_455  N
  Ru1       Ba2            3.49687(26)  .    201_555  N
  Ru1       Ru2             2.5227(11)  .      1_555  N
  Ru1       Ru2             2.5227(11)  .     -1_556  N
  Ru1       O2                2.011(4)  .   -101_444  N
  Ru1       O2                2.011(4)  .   -102_334  N
  Ru1       O2                2.011(4)  .   -103_434  N
  Ru1       O2                2.011(4)  .    201_445  N
  Ru1       O2                2.011(4)  .    202_555  N
  Ru1       O2                2.011(4)  .    203_455  N
  Ru2       Ba1              3.4881(4)  .    201_445  N
  Ru2       Ba1              3.4881(4)  .    201_455  N
  Ru2       Ba1              3.4881(4)  .    201_555  N
  Ru2       Ba2             3.5682(12)  .      1_555  N
  Ru2       Ba2              3.6101(6)  .   -101_334  N
  Ru2       Ba2              3.6101(6)  .   -101_434  N
  Ru2       Ba2              3.6101(6)  .   -101_444  N
  Ru2       Ru1             2.5227(11)  .      1_555  N
  Ru2       O1               1.9764(6)  .    201_455  N
  Ru2       O1               1.9764(6)  .    202_445  N
  Ru2       O1               1.9764(6)  .    203_555  N
  Ru2       O2                1.999(4)  .    201_445  N
  Ru2       O2                1.999(4)  .    202_555  N
  Ru2       O2                1.999(4)  .    203_455  N
  O1        Ba1            2.87411(10)  .      1_555  N
  O1        Ba1            2.87411(10)  .      1_655  N
  O1        Ba2              2.9960(6)  .    101_544  N
  O1        Ba2              2.9960(6)  .   -201_444  N
  O1        Ru2              1.9764(6)  .    101_544  N
  O1        Ru2              1.9764(6)  .   -201_444  N
  O2        Ba1               2.916(4)  .      1_555  N
  O2        Ba2               2.954(4)  .      1_555  N
  O2        Ba2            2.88084(30)  .   -201_344  N
  O2        Ba2            2.88082(30)  .   -201_444  N
  O2        Ru1               2.011(4)  .    101_554  N
  O2        Ru2               1.999(4)  .    101_554  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             87.620(12)    101_444  .    101_544  N
  Ba2       Ba1       Ba2             87.620(12)    101_444  .    101_554  N
  Ba2       Ba1       Ba2             92.380(12)    101_444  .   -201_334  N
  Ba2       Ba1       Ba2             92.380(12)    101_444  .   -201_344  N
  Ba2       Ba1       Ba2                  180.0    101_444  .   -201_444  N
  Ba2       Ba1       Ru2             54.857(18)    101_444  .    101_444  N
  Ba2       Ba1       Ru2             124.418(9)    101_444  .    101_544  N
  Ba2       Ba1       Ru2             124.418(9)    101_444  .    101_554  N
  Ba2       Ba1       Ru2              55.582(9)    101_444  .   -201_334  N
  Ba2       Ba1       Ru2              55.582(9)    101_444  .   -201_344  N
  Ba2       Ba1       Ru2            125.143(18)    101_444  .   -201_444  N
  Ba2       Ba1       O1               46.190(6)    101_444  .      1_455  N
  Ba2       Ba1       O1              133.810(6)    101_444  .      1_555  N
  Ba2       Ba1       O1                    90.0    101_444  .      2_545  N
  Ba2       Ba1       O1                    90.0    101_444  .      2_555  N
  Ba2       Ba1       O1               46.190(6)    101_444  .      3_555  N
  Ba2       Ba1       O1              133.810(6)    101_444  .      3_665  N
  Ba2       Ba1       O2              136.080(7)    101_444  .      1_555  N
  Ba2       Ba1       O2                89.81(7)    101_444  .      2_555  N
  Ba2       Ba1       O2              136.079(7)    101_444  .      3_555  N
  Ba2       Ba1       O2               43.920(7)    101_444  .     -1_555  N
  Ba2       Ba1       O2                90.19(7)    101_444  .     -2_555  N
  Ba2       Ba1       O2               43.921(7)    101_444  .     -3_555  N
  Ba2       Ba1       Ba2             87.620(12)    101_544  .    101_554  N
  Ba2       Ba1       Ba2             92.380(12)    101_544  .   -201_334  N
  Ba2       Ba1       Ba2                  180.0    101_544  .   -201_344  N
  Ba2       Ba1       Ba2             92.380(12)    101_544  .   -201_444  N
  Ba2       Ba1       Ru2             124.418(9)    101_544  .    101_444  N
  Ba2       Ba1       Ru2             54.857(18)    101_544  .    101_544  N
  Ba2       Ba1       Ru2             124.418(9)    101_544  .    101_554  N
  Ba2       Ba1       Ru2              55.582(9)    101_544  .   -201_334  N
  Ba2       Ba1       Ru2            125.143(18)    101_544  .   -201_344  N
  Ba2       Ba1       Ru2              55.582(9)    101_544  .   -201_444  N
  Ba2       Ba1       O1              133.810(6)    101_544  .      1_455  N
  Ba2       Ba1       O1               46.190(6)    101_544  .      1_555  N
  Ba2       Ba1       O1               46.190(6)    101_544  .      2_545  N
  Ba2       Ba1       O1              133.810(6)    101_544  .      2_555  N
  Ba2       Ba1       O1                    90.0    101_544  .      3_555  N
  Ba2       Ba1       O1                    90.0    101_544  .      3_665  N
  Ba2       Ba1       O2              136.079(7)    101_544  .      1_555  N
  Ba2       Ba1       O2              136.080(7)    101_544  .      2_555  N
  Ba2       Ba1       O2                89.81(7)    101_544  .      3_555  N
  Ba2       Ba1       O2               43.921(7)    101_544  .     -1_555  N
  Ba2       Ba1       O2               43.920(7)    101_544  .     -2_555  N
  Ba2       Ba1       O2                90.19(7)    101_544  .     -3_555  N
  Ba2       Ba1       Ba2                  180.0    101_554  .   -201_334  N
  Ba2       Ba1       Ba2             92.380(12)    101_554  .   -201_344  N
  Ba2       Ba1       Ba2             92.380(12)    101_554  .   -201_444  N
  Ba2       Ba1       Ru2             124.418(9)    101_554  .    101_444  N
  Ba2       Ba1       Ru2             124.418(9)    101_554  .    101_544  N
  Ba2       Ba1       Ru2             54.857(18)    101_554  .    101_554  N
  Ba2       Ba1       Ru2            125.143(18)    101_554  .   -201_334  N
  Ba2       Ba1       Ru2              55.582(9)    101_554  .   -201_344  N
  Ba2       Ba1       Ru2              55.582(9)    101_554  .   -201_444  N
  Ba2       Ba1       O1                    90.0    101_554  .      1_455  N
  Ba2       Ba1       O1                    90.0    101_554  .      1_555  N
  Ba2       Ba1       O1              133.810(6)    101_554  .      2_545  N
  Ba2       Ba1       O1               46.190(6)    101_554  .      2_555  N
  Ba2       Ba1       O1              133.810(6)    101_554  .      3_555  N
  Ba2       Ba1       O1               46.190(6)    101_554  .      3_665  N
  Ba2       Ba1       O2                89.81(7)    101_554  .      1_555  N
  Ba2       Ba1       O2              136.079(7)    101_554  .      2_555  N
  Ba2       Ba1       O2              136.080(7)    101_554  .      3_555  N
  Ba2       Ba1       O2                90.19(7)    101_554  .     -1_555  N
  Ba2       Ba1       O2               43.921(7)    101_554  .     -2_555  N
  Ba2       Ba1       O2               43.920(7)    101_554  .     -3_555  N
  Ba2       Ba1       Ba2             87.620(12)   -201_334  .   -201_344  N
  Ba2       Ba1       Ba2             87.620(12)   -201_334  .   -201_444  N
  Ba2       Ba1       Ru2              55.582(9)   -201_334  .    101_444  N
  Ba2       Ba1       Ru2              55.582(9)   -201_334  .    101_544  N
  Ba2       Ba1       Ru2            125.143(18)   -201_334  .    101_554  N
  Ba2       Ba1       Ru2             54.857(18)   -201_334  .   -201_334  N
  Ba2       Ba1       Ru2             124.418(9)   -201_334  .   -201_344  N
  Ba2       Ba1       Ru2             124.418(9)   -201_334  .   -201_444  N
  Ba2       Ba1       O1                    90.0   -201_334  .      1_455  N
  Ba2       Ba1       O1                    90.0   -201_334  .      1_555  N
  Ba2       Ba1       O1               46.190(6)   -201_334  .      2_545  N
  Ba2       Ba1       O1              133.810(6)   -201_334  .      2_555  N
  Ba2       Ba1       O1               46.190(6)   -201_334  .      3_555  N
  Ba2       Ba1       O1              133.810(6)   -201_334  .      3_665  N
  Ba2       Ba1       O2                90.19(7)   -201_334  .      1_555  N
  Ba2       Ba1       O2               43.921(7)   -201_334  .      2_555  N
  Ba2       Ba1       O2               43.920(7)   -201_334  .      3_555  N
  Ba2       Ba1       O2                89.81(7)   -201_334  .     -1_555  N
  Ba2       Ba1       O2              136.079(7)   -201_334  .     -2_555  N
  Ba2       Ba1       O2              136.080(7)   -201_334  .     -3_555  N
  Ba2       Ba1       Ba2             87.620(12)   -201_344  .   -201_444  N
  Ba2       Ba1       Ru2              55.582(9)   -201_344  .    101_444  N
  Ba2       Ba1       Ru2            125.143(18)   -201_344  .    101_544  N
  Ba2       Ba1       Ru2              55.582(9)   -201_344  .    101_554  N
  Ba2       Ba1       Ru2             124.418(9)   -201_344  .   -201_334  N
  Ba2       Ba1       Ru2             54.857(18)   -201_344  .   -201_344  N
  Ba2       Ba1       Ru2             124.418(9)   -201_344  .   -201_444  N
  Ba2       Ba1       O1               46.190(6)   -201_344  .      1_455  N
  Ba2       Ba1       O1              133.810(6)   -201_344  .      1_555  N
  Ba2       Ba1       O1              133.810(6)   -201_344  .      2_545  N
  Ba2       Ba1       O1               46.190(6)   -201_344  .      2_555  N
  Ba2       Ba1       O1                    90.0   -201_344  .      3_555  N
  Ba2       Ba1       O1                    90.0   -201_344  .      3_665  N
  Ba2       Ba1       O2               43.921(7)   -201_344  .      1_555  N
  Ba2       Ba1       O2               43.920(7)   -201_344  .      2_555  N
  Ba2       Ba1       O2                90.19(7)   -201_344  .      3_555  N
  Ba2       Ba1       O2              136.079(7)   -201_344  .     -1_555  N
  Ba2       Ba1       O2              136.080(7)   -201_344  .     -2_555  N
  Ba2       Ba1       O2                89.81(7)   -201_344  .     -3_555  N
  Ba2       Ba1       Ru2            125.143(18)   -201_444  .    101_444  N
  Ba2       Ba1       Ru2              55.582(9)   -201_444  .    101_544  N
  Ba2       Ba1       Ru2              55.582(9)   -201_444  .    101_554  N
  Ba2       Ba1       Ru2             124.418(9)   -201_444  .   -201_334  N
  Ba2       Ba1       Ru2             124.418(9)   -201_444  .   -201_344  N
  Ba2       Ba1       Ru2             54.857(18)   -201_444  .   -201_444  N
  Ba2       Ba1       O1              133.810(6)   -201_444  .      1_455  N
  Ba2       Ba1       O1               46.190(6)   -201_444  .      1_555  N
  Ba2       Ba1       O1                    90.0   -201_444  .      2_545  N
  Ba2       Ba1       O1                    90.0   -201_444  .      2_555  N
  Ba2       Ba1       O1              133.810(6)   -201_444  .      3_555  N
  Ba2       Ba1       O1               46.190(6)   -201_444  .      3_665  N
  Ba2       Ba1       O2               43.920(7)   -201_444  .      1_555  N
  Ba2       Ba1       O2                90.19(7)   -201_444  .      2_555  N
  Ba2       Ba1       O2               43.921(7)   -201_444  .      3_555  N
  Ba2       Ba1       O2              136.080(7)   -201_444  .     -1_555  N
  Ba2       Ba1       O2                89.81(7)   -201_444  .     -2_555  N
  Ba2       Ba1       O2              136.079(7)   -201_444  .     -3_555  N
  Ru2       Ba1       Ru2            110.970(16)    101_444  .    101_544  N
  Ru2       Ba1       Ru2            110.970(16)    101_444  .    101_554  N
  Ru2       Ba1       Ru2             69.030(16)    101_444  .   -201_334  N
  Ru2       Ba1       Ru2             69.030(16)    101_444  .   -201_344  N
  Ru2       Ba1       Ru2                  180.0    101_444  .   -201_444  N
  Ru2       Ba1       O1               34.515(8)    101_444  .      1_455  N
  Ru2       Ba1       O1              145.485(8)    101_444  .      1_555  N
  Ru2       Ba1       O1                    90.0    101_444  .      2_545  N
  Ru2       Ba1       O1                    90.0    101_444  .      2_555  N
  Ru2       Ba1       O1               34.515(8)    101_444  .      3_555  N
  Ru2       Ba1       O1              145.485(8)    101_444  .      3_665  N
  Ru2       Ba1       O2                92.39(5)    101_444  .      1_555  N
  Ru2       Ba1       O2                34.96(8)    101_444  .      2_555  N
  Ru2       Ba1       O2                92.39(5)    101_444  .      3_555  N
  Ru2       Ba1       O2                87.61(5)    101_444  .     -1_555  N
  Ru2       Ba1       O2               145.04(8)    101_444  .     -2_555  N
  Ru2       Ba1       O2                87.61(5)    101_444  .     -3_555  N
  Ru2       Ba1       Ru2            110.970(16)    101_544  .    101_554  N
  Ru2       Ba1       Ru2             69.030(16)    101_544  .   -201_334  N
  Ru2       Ba1       Ru2                  180.0    101_544  .   -201_344  N
  Ru2       Ba1       Ru2             69.030(16)    101_544  .   -201_444  N
  Ru2       Ba1       O1              145.485(8)    101_544  .      1_455  N
  Ru2       Ba1       O1               34.515(8)    101_544  .      1_555  N
  Ru2       Ba1       O1               34.515(8)    101_544  .      2_545  N
  Ru2       Ba1       O1              145.485(8)    101_544  .      2_555  N
  Ru2       Ba1       O1                    90.0    101_544  .      3_555  N
  Ru2       Ba1       O1                    90.0    101_544  .      3_665  N
  Ru2       Ba1       O2                92.39(5)    101_544  .      1_555  N
  Ru2       Ba1       O2                92.39(5)    101_544  .      2_555  N
  Ru2       Ba1       O2                34.96(8)    101_544  .      3_555  N
  Ru2       Ba1       O2                87.61(5)    101_544  .     -1_555  N
  Ru2       Ba1       O2                87.61(5)    101_544  .     -2_555  N
  Ru2       Ba1       O2               145.04(8)    101_544  .     -3_555  N
  Ru2       Ba1       Ru2                  180.0    101_554  .   -201_334  N
  Ru2       Ba1       Ru2             69.030(16)    101_554  .   -201_344  N
  Ru2       Ba1       Ru2             69.030(16)    101_554  .   -201_444  N
  Ru2       Ba1       O1                    90.0    101_554  .      1_455  N
  Ru2       Ba1       O1                    90.0    101_554  .      1_555  N
  Ru2       Ba1       O1              145.485(8)    101_554  .      2_545  N
  Ru2       Ba1       O1               34.515(8)    101_554  .      2_555  N
  Ru2       Ba1       O1              145.485(8)    101_554  .      3_555  N
  Ru2       Ba1       O1               34.515(8)    101_554  .      3_665  N
  Ru2       Ba1       O2                34.96(8)    101_554  .      1_555  N
  Ru2       Ba1       O2                92.39(5)    101_554  .      2_555  N
  Ru2       Ba1       O2                92.39(5)    101_554  .      3_555  N
  Ru2       Ba1       O2               145.04(8)    101_554  .     -1_555  N
  Ru2       Ba1       O2                87.61(5)    101_554  .     -2_555  N
  Ru2       Ba1       O2                87.61(5)    101_554  .     -3_555  N
  Ru2       Ba1       Ru2            110.970(16)   -201_334  .   -201_344  N
  Ru2       Ba1       Ru2            110.970(16)   -201_334  .   -201_444  N
  Ru2       Ba1       O1                    90.0   -201_334  .      1_455  N
  Ru2       Ba1       O1                    90.0   -201_334  .      1_555  N
  Ru2       Ba1       O1               34.515(8)   -201_334  .      2_545  N
  Ru2       Ba1       O1              145.485(8)   -201_334  .      2_555  N
  Ru2       Ba1       O1               34.515(8)   -201_334  .      3_555  N
  Ru2       Ba1       O1              145.485(8)   -201_334  .      3_665  N
  Ru2       Ba1       O2               145.04(8)   -201_334  .      1_555  N
  Ru2       Ba1       O2                87.61(5)   -201_334  .      2_555  N
  Ru2       Ba1       O2                87.61(5)   -201_334  .      3_555  N
  Ru2       Ba1       O2                34.96(8)   -201_334  .     -1_555  N
  Ru2       Ba1       O2                92.39(5)   -201_334  .     -2_555  N
  Ru2       Ba1       O2                92.39(5)   -201_334  .     -3_555  N
  Ru2       Ba1       Ru2            110.970(16)   -201_344  .   -201_444  N
  Ru2       Ba1       O1               34.515(8)   -201_344  .      1_455  N
  Ru2       Ba1       O1              145.485(8)   -201_344  .      1_555  N
  Ru2       Ba1       O1              145.485(8)   -201_344  .      2_545  N
  Ru2       Ba1       O1               34.515(8)   -201_344  .      2_555  N
  Ru2       Ba1       O1                    90.0   -201_344  .      3_555  N
  Ru2       Ba1       O1                    90.0   -201_344  .      3_665  N
  Ru2       Ba1       O2                87.61(5)   -201_344  .      1_555  N
  Ru2       Ba1       O2                87.61(5)   -201_344  .      2_555  N
  Ru2       Ba1       O2               145.04(8)   -201_344  .      3_555  N
  Ru2       Ba1       O2                92.39(5)   -201_344  .     -1_555  N
  Ru2       Ba1       O2                92.39(5)   -201_344  .     -2_555  N
  Ru2       Ba1       O2                34.96(8)   -201_344  .     -3_555  N
  Ru2       Ba1       O1              145.485(8)   -201_444  .      1_455  N
  Ru2       Ba1       O1               34.515(8)   -201_444  .      1_555  N
  Ru2       Ba1       O1                    90.0   -201_444  .      2_545  N
  Ru2       Ba1       O1                    90.0   -201_444  .      2_555  N
  Ru2       Ba1       O1              145.485(8)   -201_444  .      3_555  N
  Ru2       Ba1       O1               34.515(8)   -201_444  .      3_665  N
  Ru2       Ba1       O2                87.61(5)   -201_444  .      1_555  N
  Ru2       Ba1       O2               145.04(8)   -201_444  .      2_555  N
  Ru2       Ba1       O2                87.61(5)   -201_444  .      3_555  N
  Ru2       Ba1       O2                92.39(5)   -201_444  .     -1_555  N
  Ru2       Ba1       O2                34.96(8)   -201_444  .     -2_555  N
  Ru2       Ba1       O2                92.39(5)   -201_444  .     -3_555  N
  O1        Ba1       O1                   180.0      1_455  .      1_555  N
  O1        Ba1       O1                   120.0      1_455  .      2_545  N
  O1        Ba1       O1                    60.0      1_455  .      2_555  N
  O1        Ba1       O1                    60.0      1_455  .      3_555  N
  O1        Ba1       O1                   120.0      1_455  .      3_665  N
  O1        Ba1       O2                 90.0002      1_455  .      1_555  N
  O1        Ba1       O2                58.49(6)      1_455  .      2_555  N
  O1        Ba1       O2               121.51(6)      1_455  .      3_555  N
  O1        Ba1       O2                 89.9998      1_455  .     -1_555  N
  O1        Ba1       O2               121.51(6)      1_455  .     -2_555  N
  O1        Ba1       O2                58.49(6)      1_455  .     -3_555  N
  O1        Ba1       O1                    60.0      1_555  .      2_545  N
  O1        Ba1       O1                   120.0      1_555  .      2_555  N
  O1        Ba1       O1                   120.0      1_555  .      3_555  N
  O1        Ba1       O1                    60.0      1_555  .      3_665  N
  O1        Ba1       O2                 89.9998      1_555  .      1_555  N
  O1        Ba1       O2               121.51(6)      1_555  .      2_555  N
  O1        Ba1       O2                58.49(6)      1_555  .      3_555  N
  O1        Ba1       O2                 90.0002      1_555  .     -1_555  N
  O1        Ba1       O2                58.49(6)      1_555  .     -2_555  N
  O1        Ba1       O2               121.51(6)      1_555  .     -3_555  N
  O1        Ba1       O1                   180.0      2_545  .      2_555  N
  O1        Ba1       O1                    60.0      2_545  .      3_555  N
  O1        Ba1       O1                   120.0      2_545  .      3_665  N
  O1        Ba1       O2               121.51(6)      2_545  .      1_555  N
  O1        Ba1       O2                 90.0002      2_545  .      2_555  N
  O1        Ba1       O2                58.49(6)      2_545  .      3_555  N
  O1        Ba1       O2                58.49(6)      2_545  .     -1_555  N
  O1        Ba1       O2                 89.9998      2_545  .     -2_555  N
  O1        Ba1       O2               121.51(6)      2_545  .     -3_555  N
  O1        Ba1       O1                   120.0      2_555  .      3_555  N
  O1        Ba1       O1                    60.0      2_555  .      3_665  N
  O1        Ba1       O2                58.49(6)      2_555  .      1_555  N
  O1        Ba1       O2                 89.9998      2_555  .      2_555  N
  O1        Ba1       O2               121.51(6)      2_555  .      3_555  N
  O1        Ba1       O2               121.51(6)      2_555  .     -1_555  N
  O1        Ba1       O2                 90.0002      2_555  .     -2_555  N
  O1        Ba1       O2                58.49(6)      2_555  .     -3_555  N
  O1        Ba1       O1                   180.0      3_555  .      3_665  N
  O1        Ba1       O2               121.51(6)      3_555  .      1_555  N
  O1        Ba1       O2                58.49(6)      3_555  .      2_555  N
  O1        Ba1       O2                 89.9998      3_555  .      3_555  N
  O1        Ba1       O2                58.49(6)      3_555  .     -1_555  N
  O1        Ba1       O2               121.51(6)      3_555  .     -2_555  N
  O1        Ba1       O2                 90.0002      3_555  .     -3_555  N
  O1        Ba1       O2                58.49(6)      3_665  .      1_555  N
  O1        Ba1       O2               121.51(6)      3_665  .      2_555  N
  O1        Ba1       O2                 90.0002      3_665  .      3_555  N
  O1        Ba1       O2               121.51(6)      3_665  .     -1_555  N
  O1        Ba1       O2                58.49(6)      3_665  .     -2_555  N
  O1        Ba1       O2                 89.9998      3_665  .     -3_555  N
  O2        Ba1       O2               63.01(12)      1_555  .      2_555  N
  O2        Ba1       O2               63.01(12)      1_555  .      3_555  N
  O2        Ba1       O2                   180.0      1_555  .     -1_555  N
  O2        Ba1       O2              116.99(12)      1_555  .     -2_555  N
  O2        Ba1       O2              116.99(12)      1_555  .     -3_555  N
  O2        Ba1       O2               63.01(12)      2_555  .      3_555  N
  O2        Ba1       O2              116.99(12)      2_555  .     -1_555  N
  O2        Ba1       O2                   180.0      2_555  .     -2_555  N
  O2        Ba1       O2              116.99(12)      2_555  .     -3_555  N
  O2        Ba1       O2              116.99(12)      3_555  .     -1_555  N
  O2        Ba1       O2              116.99(12)      3_555  .     -2_555  N
  O2        Ba1       O2                   180.0      3_555  .     -3_555  N
  O2        Ba1       O2               63.01(12)     -1_555  .     -2_555  N
  O2        Ba1       O2               63.01(12)     -1_555  .     -3_555  N
  O2        Ba1       O2               63.01(12)     -2_555  .     -3_555  N
  Ba1       Ba2       Ba1             87.620(12)    201_445  .    201_455  N
  Ba1       Ba2       Ba1             87.620(12)    201_445  .    201_555  N
  Ba1       Ba2       Ba2             70.515(10)    201_445  .   -201_334  N
  Ba1       Ba2       Ba2             131.708(5)    201_445  .   -201_344  N
  Ba1       Ba2       Ba2             131.708(5)    201_445  .   -201_444  N
  Ba1       Ba2       Ru1              79.047(4)    201_445  .    101_444  N
  Ba1       Ba2       Ru1              79.047(4)    201_445  .    101_544  N
  Ba1       Ba2       Ru1            161.436(20)    201_445  .    101_554  N
  Ba1       Ba2       Ru2              53.070(8)    201_445  .      1_555  N
  Ba1       Ba2       O1              86.702(16)    201_445  .    201_455  N
  Ba1       Ba2       O1               43.810(6)    201_445  .    202_445  N
  Ba1       Ba2       O1               43.810(6)    201_445  .    203_555  N
  Ba1       Ba2       O2               163.50(8)    201_445  .      1_555  N
  Ba1       Ba2       O2               104.15(5)    201_445  .      2_555  N
  Ba1       Ba2       O2               104.15(5)    201_445  .      3_555  N
  Ba1       Ba2       O2                86.38(8)    201_445  .   -201_344  N
  Ba1       Ba2       O2                86.38(8)    201_445  .   -201_444  N
  Ba1       Ba2       O2                44.61(8)    201_445  .   -202_334  N
  Ba1       Ba2       O2               132.02(8)    201_445  .   -202_344  N
  Ba1       Ba2       O2                44.61(8)    201_445  .   -203_334  N
  Ba1       Ba2       O2               132.02(8)    201_445  .   -203_444  N
  Ba1       Ba2       Ba1             87.620(12)    201_455  .    201_555  N
  Ba1       Ba2       Ba2             131.708(5)    201_455  .   -201_334  N
  Ba1       Ba2       Ba2             70.515(10)    201_455  .   -201_344  N
  Ba1       Ba2       Ba2             131.708(5)    201_455  .   -201_444  N
  Ba1       Ba2       Ru1              79.047(4)    201_455  .    101_444  N
  Ba1       Ba2       Ru1            161.436(20)    201_455  .    101_544  N
  Ba1       Ba2       Ru1              79.047(4)    201_455  .    101_554  N
  Ba1       Ba2       Ru2              53.070(8)    201_455  .      1_555  N
  Ba1       Ba2       O1               43.810(6)    201_455  .    201_455  N
  Ba1       Ba2       O1               43.810(6)    201_455  .    202_445  N
  Ba1       Ba2       O1              86.702(16)    201_455  .    203_555  N
  Ba1       Ba2       O2               104.15(5)    201_455  .      1_555  N
  Ba1       Ba2       O2               104.15(5)    201_455  .      2_555  N
  Ba1       Ba2       O2               163.50(8)    201_455  .      3_555  N
  Ba1       Ba2       O2                44.61(8)    201_455  .   -201_344  N
  Ba1       Ba2       O2               132.02(8)    201_455  .   -201_444  N
  Ba1       Ba2       O2               132.02(8)    201_455  .   -202_334  N
  Ba1       Ba2       O2                44.61(8)    201_455  .   -202_344  N
  Ba1       Ba2       O2                86.38(8)    201_455  .   -203_334  N
  Ba1       Ba2       O2                86.38(8)    201_455  .   -203_444  N
  Ba1       Ba2       Ba2             131.708(5)    201_555  .   -201_334  N
  Ba1       Ba2       Ba2             131.708(5)    201_555  .   -201_344  N
  Ba1       Ba2       Ba2             70.515(10)    201_555  .   -201_444  N
  Ba1       Ba2       Ru1            161.436(20)    201_555  .    101_444  N
  Ba1       Ba2       Ru1              79.047(4)    201_555  .    101_544  N
  Ba1       Ba2       Ru1              79.047(4)    201_555  .    101_554  N
  Ba1       Ba2       Ru2              53.070(8)    201_555  .      1_555  N
  Ba1       Ba2       O1               43.810(6)    201_555  .    201_455  N
  Ba1       Ba2       O1              86.702(16)    201_555  .    202_445  N
  Ba1       Ba2       O1               43.810(6)    201_555  .    203_555  N
  Ba1       Ba2       O2               104.15(5)    201_555  .      1_555  N
  Ba1       Ba2       O2               163.50(8)    201_555  .      2_555  N
  Ba1       Ba2       O2               104.15(5)    201_555  .      3_555  N
  Ba1       Ba2       O2               132.02(8)    201_555  .   -201_344  N
  Ba1       Ba2       O2                44.61(8)    201_555  .   -201_444  N
  Ba1       Ba2       O2                86.38(8)    201_555  .   -202_334  N
  Ba1       Ba2       O2                86.38(8)    201_555  .   -202_344  N
  Ba1       Ba2       O2               132.02(8)    201_555  .   -203_334  N
  Ba1       Ba2       O2                44.61(8)    201_555  .   -203_444  N
  Ba2       Ba2       Ba2             92.351(24)   -201_334  .   -201_344  N
  Ba2       Ba2       Ba2             92.351(24)   -201_334  .   -201_444  N
  Ba2       Ba2       Ru1              55.277(5)   -201_334  .    101_444  N
  Ba2       Ba2       Ru1              55.277(5)   -201_334  .    101_544  N
  Ba2       Ba2       Ru1            128.049(29)   -201_334  .    101_554  N
  Ba2       Ba2       Ru2            123.584(18)   -201_334  .      1_555  N
  Ba2       Ba2       O1             157.216(25)   -201_334  .    201_455  N
  Ba2       Ba2       O1             103.289(10)   -201_334  .    202_445  N
  Ba2       Ba2       O1             103.289(10)   -201_334  .    203_555  N
  Ba2       Ba2       O2                92.98(8)   -201_334  .      1_555  N
  Ba2       Ba2       O2              46.177(12)   -201_334  .      2_555  N
  Ba2       Ba2       O2              46.176(12)   -201_334  .      3_555  N
  Ba2       Ba2       O2                90.19(8)   -201_334  .   -201_344  N
  Ba2       Ba2       O2                90.19(8)   -201_334  .   -201_444  N
  Ba2       Ba2       O2                47.72(8)   -201_334  .   -202_334  N
  Ba2       Ba2       O2               140.06(8)   -201_334  .   -202_344  N
  Ba2       Ba2       O2                47.72(8)   -201_334  .   -203_334  N
  Ba2       Ba2       O2               140.06(8)   -201_334  .   -203_444  N
  Ba2       Ba2       Ba2             92.351(24)   -201_344  .   -201_444  N
  Ba2       Ba2       Ru1              55.277(5)   -201_344  .    101_444  N
  Ba2       Ba2       Ru1            128.049(29)   -201_344  .    101_544  N
  Ba2       Ba2       Ru1              55.277(5)   -201_344  .    101_554  N
  Ba2       Ba2       Ru2            123.584(18)   -201_344  .      1_555  N
  Ba2       Ba2       O1             103.289(10)   -201_344  .    201_455  N
  Ba2       Ba2       O1             103.289(10)   -201_344  .    202_445  N
  Ba2       Ba2       O1             157.216(25)   -201_344  .    203_555  N
  Ba2       Ba2       O2              46.177(12)   -201_344  .      1_555  N
  Ba2       Ba2       O2              46.176(12)   -201_344  .      2_555  N
  Ba2       Ba2       O2                92.98(8)   -201_344  .      3_555  N
  Ba2       Ba2       O2                47.72(8)   -201_344  .   -201_344  N
  Ba2       Ba2       O2               140.06(8)   -201_344  .   -201_444  N
  Ba2       Ba2       O2               140.06(8)   -201_344  .   -202_334  N
  Ba2       Ba2       O2                47.72(8)   -201_344  .   -202_344  N
  Ba2       Ba2       O2                90.19(8)   -201_344  .   -203_334  N
  Ba2       Ba2       O2                90.19(8)   -201_344  .   -203_444  N
  Ba2       Ba2       Ru1            128.049(29)   -201_444  .    101_444  N
  Ba2       Ba2       Ru1              55.277(5)   -201_444  .    101_544  N
  Ba2       Ba2       Ru1              55.277(5)   -201_444  .    101_554  N
  Ba2       Ba2       Ru2            123.584(18)   -201_444  .      1_555  N
  Ba2       Ba2       O1             103.289(10)   -201_444  .    201_455  N
  Ba2       Ba2       O1             157.216(25)   -201_444  .    202_445  N
  Ba2       Ba2       O1             103.289(10)   -201_444  .    203_555  N
  Ba2       Ba2       O2              46.176(12)   -201_444  .      1_555  N
  Ba2       Ba2       O2                92.98(8)   -201_444  .      2_555  N
  Ba2       Ba2       O2              46.177(12)   -201_444  .      3_555  N
  Ba2       Ba2       O2               140.06(8)   -201_444  .   -201_344  N
  Ba2       Ba2       O2                47.72(8)   -201_444  .   -201_444  N
  Ba2       Ba2       O2                90.19(8)   -201_444  .   -202_334  N
  Ba2       Ba2       O2                90.19(8)   -201_444  .   -202_344  N
  Ba2       Ba2       O2               140.06(8)   -201_444  .   -203_334  N
  Ba2       Ba2       O2                47.72(8)   -201_444  .   -203_444  N
  Ru1       Ba2       Ru1            110.553(11)    101_444  .    101_544  N
  Ru1       Ba2       Ru1            110.553(11)    101_444  .    101_554  N
  Ru1       Ba2       Ru2            108.366(12)    101_444  .      1_555  N
  Ru1       Ba2       O1             121.680(12)    101_444  .    201_455  N
  Ru1       Ba2       O1               74.734(4)    101_444  .    202_445  N
  Ru1       Ba2       O1             121.680(12)    101_444  .    203_555  N
  Ru1       Ba2       O2                91.70(5)    101_444  .      1_555  N
  Ru1       Ba2       O2                35.07(7)    101_444  .      2_555  N
  Ru1       Ba2       O2                91.70(5)    101_444  .      3_555  N
  Ru1       Ba2       O2                35.11(8)    101_444  .   -201_344  N
  Ru1       Ba2       O2               145.28(7)    101_444  .   -201_444  N
  Ru1       Ba2       O2                92.96(7)    101_444  .   -202_334  N
  Ru1       Ba2       O2                92.96(7)    101_444  .   -202_344  N
  Ru1       Ba2       O2                35.11(8)    101_444  .   -203_334  N
  Ru1       Ba2       O2               145.28(7)    101_444  .   -203_444  N
  Ru1       Ba2       Ru1            110.553(11)    101_544  .    101_554  N
  Ru1       Ba2       Ru2            108.366(12)    101_544  .      1_555  N
  Ru1       Ba2       O1             121.680(12)    101_544  .    201_455  N
  Ru1       Ba2       O1             121.680(12)    101_544  .    202_445  N
  Ru1       Ba2       O1               74.734(4)    101_544  .    203_555  N
  Ru1       Ba2       O2                91.70(5)    101_544  .      1_555  N
  Ru1       Ba2       O2                91.70(5)    101_544  .      2_555  N
  Ru1       Ba2       O2                35.07(7)    101_544  .      3_555  N
  Ru1       Ba2       O2               145.28(7)    101_544  .   -201_344  N
  Ru1       Ba2       O2                35.11(8)    101_544  .   -201_444  N
  Ru1       Ba2       O2                35.11(8)    101_544  .   -202_334  N
  Ru1       Ba2       O2               145.28(7)    101_544  .   -202_344  N
  Ru1       Ba2       O2                92.96(7)    101_544  .   -203_334  N
  Ru1       Ba2       O2                92.96(7)    101_544  .   -203_444  N
  Ru1       Ba2       Ru2            108.366(12)    101_554  .      1_555  N
  Ru1       Ba2       O1               74.734(4)    101_554  .    201_455  N
  Ru1       Ba2       O1             121.680(12)    101_554  .    202_445  N
  Ru1       Ba2       O1             121.680(12)    101_554  .    203_555  N
  Ru1       Ba2       O2                35.07(7)    101_554  .      1_555  N
  Ru1       Ba2       O2                91.70(5)    101_554  .      2_555  N
  Ru1       Ba2       O2                91.70(5)    101_554  .      3_555  N
  Ru1       Ba2       O2                92.96(7)    101_554  .   -201_344  N
  Ru1       Ba2       O2                92.96(7)    101_554  .   -201_444  N
  Ru1       Ba2       O2               145.28(7)    101_554  .   -202_334  N
  Ru1       Ba2       O2                35.11(8)    101_554  .   -202_344  N
  Ru1       Ba2       O2               145.28(7)    101_554  .   -203_334  N
  Ru1       Ba2       O2                35.11(8)    101_554  .   -203_444  N
  Ru2       Ba2       O1               33.632(8)      1_555  .    201_455  N
  Ru2       Ba2       O1               33.632(8)      1_555  .    202_445  N
  Ru2       Ba2       O1               33.632(8)      1_555  .    203_555  N
  Ru2       Ba2       O2               143.43(8)      1_555  .      1_555  N
  Ru2       Ba2       O2               143.43(8)      1_555  .      2_555  N
  Ru2       Ba2       O2               143.43(8)      1_555  .      3_555  N
  Ru2       Ba2       O2                86.64(8)      1_555  .   -201_344  N
  Ru2       Ba2       O2                86.64(8)      1_555  .   -201_444  N
  Ru2       Ba2       O2                86.64(8)      1_555  .   -202_334  N
  Ru2       Ba2       O2                86.64(8)      1_555  .   -202_344  N
  Ru2       Ba2       O2                86.64(8)      1_555  .   -203_334  N
  Ru2       Ba2       O2                86.64(8)      1_555  .   -203_444  N
  O1        Ba2       O1              57.326(13)    201_455  .    202_445  N
  O1        Ba2       O1              57.326(13)    201_455  .    203_555  N
  O1        Ba2       O2               109.80(7)    201_455  .      1_555  N
  O1        Ba2       O2               146.48(4)    201_455  .      2_555  N
  O1        Ba2       O2               146.48(4)    201_455  .      3_555  N
  O1        Ba2       O2                88.31(8)    201_455  .   -201_344  N
  O1        Ba2       O2                88.31(8)    201_455  .   -201_444  N
  O1        Ba2       O2               114.84(8)    201_455  .   -202_334  N
  O1        Ba2       O2                57.52(8)    201_455  .   -202_344  N
  O1        Ba2       O2               114.84(8)    201_455  .   -203_334  N
  O1        Ba2       O2                57.52(8)    201_455  .   -203_444  N
  O1        Ba2       O1              57.326(13)    202_445  .    203_555  N
  O1        Ba2       O2               146.48(4)    202_445  .      1_555  N
  O1        Ba2       O2               109.80(7)    202_445  .      2_555  N
  O1        Ba2       O2               146.48(4)    202_445  .      3_555  N
  O1        Ba2       O2                57.52(8)    202_445  .   -201_344  N
  O1        Ba2       O2               114.84(8)    202_445  .   -201_444  N
  O1        Ba2       O2                88.31(8)    202_445  .   -202_334  N
  O1        Ba2       O2                88.31(8)    202_445  .   -202_344  N
  O1        Ba2       O2                57.52(8)    202_445  .   -203_334  N
  O1        Ba2       O2               114.84(8)    202_445  .   -203_444  N
  O1        Ba2       O2               146.48(4)    203_555  .      1_555  N
  O1        Ba2       O2               146.48(4)    203_555  .      2_555  N
  O1        Ba2       O2               109.80(7)    203_555  .      3_555  N
  O1        Ba2       O2               114.84(8)    203_555  .   -201_344  N
  O1        Ba2       O2                57.52(8)    203_555  .   -201_444  N
  O1        Ba2       O2                57.52(8)    203_555  .   -202_334  N
  O1        Ba2       O2               114.84(8)    203_555  .   -202_344  N
  O1        Ba2       O2                88.31(8)    203_555  .   -203_334  N
  O1        Ba2       O2                88.31(8)    203_555  .   -203_444  N
  O2        Ba2       O2               62.12(12)      1_555  .      2_555  N
  O2        Ba2       O2               62.12(12)      1_555  .      3_555  N
  O2        Ba2       O2                93.89(8)      1_555  .   -201_344  N
  O2        Ba2       O2                93.89(8)      1_555  .   -201_444  N
  O2        Ba2       O2               123.47(5)      1_555  .   -202_334  N
  O2        Ba2       O2               61.44(14)      1_555  .   -202_344  N
  O2        Ba2       O2               123.47(5)      1_555  .   -203_334  N
  O2        Ba2       O2               61.44(14)      1_555  .   -203_444  N
  O2        Ba2       O2               62.12(12)      2_555  .      3_555  N
  O2        Ba2       O2               61.44(14)      2_555  .   -201_344  N
  O2        Ba2       O2               123.47(5)      2_555  .   -201_444  N
  O2        Ba2       O2                93.89(8)      2_555  .   -202_334  N
  O2        Ba2       O2                93.89(8)      2_555  .   -202_344  N
  O2        Ba2       O2               61.44(14)      2_555  .   -203_334  N
  O2        Ba2       O2               123.47(5)      2_555  .   -203_444  N
  O2        Ba2       O2               123.47(5)      3_555  .   -201_344  N
  O2        Ba2       O2               61.44(14)      3_555  .   -201_444  N
  O2        Ba2       O2               61.44(14)      3_555  .   -202_334  N
  O2        Ba2       O2               123.47(5)      3_555  .   -202_344  N
  O2        Ba2       O2                93.89(8)      3_555  .   -203_334  N
  O2        Ba2       O2                93.89(8)      3_555  .   -203_444  N
  O2        Ba2       O2              172.18(16)   -201_344  .   -201_444  N
  O2        Ba2       O2             119.660(17)   -201_344  .   -202_334  N
  O2        Ba2       O2               63.88(14)   -201_344  .   -202_344  N
  O2        Ba2       O2               55.89(14)   -201_344  .   -203_334  N
  O2        Ba2       O2             119.660(17)   -201_344  .   -203_444  N
  O2        Ba2       O2               55.89(14)   -201_444  .   -202_334  N
  O2        Ba2       O2             119.660(17)   -201_444  .   -202_344  N
  O2        Ba2       O2             119.660(17)   -201_444  .   -203_334  N
  O2        Ba2       O2               63.88(14)   -201_444  .   -203_444  N
  O2        Ba2       O2              172.18(16)   -202_334  .   -202_344  N
  O2        Ba2       O2               63.88(14)   -202_334  .   -203_334  N
  O2        Ba2       O2             119.660(17)   -202_334  .   -203_444  N
  O2        Ba2       O2             119.660(17)   -202_344  .   -203_334  N
  O2        Ba2       O2               55.89(14)   -202_344  .   -203_444  N
  O2        Ba2       O2              172.18(16)   -203_334  .   -203_444  N
  Ba2       Ru1       Ba2            110.553(11)   -101_334  .   -101_434  N
  Ba2       Ru1       Ba2            110.553(11)   -101_334  .   -101_444  N
  Ba2       Ru1       Ba2             69.447(11)   -101_334  .    201_445  N
  Ba2       Ru1       Ba2             69.447(11)   -101_334  .    201_455  N
  Ba2       Ru1       Ba2                  180.0   -101_334  .    201_555  N
  Ba2       Ru1       Ru2             71.634(12)   -101_334  .      1_555  N
  Ba2       Ru1       Ru2            108.366(12)   -101_334  .     -1_556  N
  Ba2       Ru1       O2             124.534(10)   -101_334  .   -101_444  N
  Ba2       Ru1       O2               57.55(11)   -101_334  .   -102_334  N
  Ba2       Ru1       O2             124.534(10)   -101_334  .   -103_434  N
  Ba2       Ru1       O2              55.466(10)   -101_334  .    201_445  N
  Ba2       Ru1       O2              122.45(11)   -101_334  .    202_555  N
  Ba2       Ru1       O2              55.466(10)   -101_334  .    203_455  N
  Ba2       Ru1       Ba2            110.553(11)   -101_434  .   -101_444  N
  Ba2       Ru1       Ba2             69.447(11)   -101_434  .    201_445  N
  Ba2       Ru1       Ba2                  180.0   -101_434  .    201_455  N
  Ba2       Ru1       Ba2             69.447(11)   -101_434  .    201_555  N
  Ba2       Ru1       Ru2             71.634(12)   -101_434  .      1_555  N
  Ba2       Ru1       Ru2            108.366(12)   -101_434  .     -1_556  N
  Ba2       Ru1       O2             124.534(10)   -101_434  .   -101_444  N
  Ba2       Ru1       O2             124.534(10)   -101_434  .   -102_334  N
  Ba2       Ru1       O2               57.55(11)   -101_434  .   -103_434  N
  Ba2       Ru1       O2              55.466(10)   -101_434  .    201_445  N
  Ba2       Ru1       O2              55.466(10)   -101_434  .    202_555  N
  Ba2       Ru1       O2              122.45(11)   -101_434  .    203_455  N
  Ba2       Ru1       Ba2                  180.0   -101_444  .    201_445  N
  Ba2       Ru1       Ba2             69.447(11)   -101_444  .    201_455  N
  Ba2       Ru1       Ba2             69.447(11)   -101_444  .    201_555  N
  Ba2       Ru1       Ru2             71.634(12)   -101_444  .      1_555  N
  Ba2       Ru1       Ru2            108.366(12)   -101_444  .     -1_556  N
  Ba2       Ru1       O2               57.55(11)   -101_444  .   -101_444  N
  Ba2       Ru1       O2             124.534(10)   -101_444  .   -102_334  N
  Ba2       Ru1       O2             124.534(10)   -101_444  .   -103_434  N
  Ba2       Ru1       O2              122.45(11)   -101_444  .    201_445  N
  Ba2       Ru1       O2              55.466(10)   -101_444  .    202_555  N
  Ba2       Ru1       O2              55.466(10)   -101_444  .    203_455  N
  Ba2       Ru1       Ba2            110.553(11)    201_445  .    201_455  N
  Ba2       Ru1       Ba2            110.553(11)    201_445  .    201_555  N
  Ba2       Ru1       Ru2            108.366(12)    201_445  .      1_555  N
  Ba2       Ru1       Ru2             71.634(12)    201_445  .     -1_556  N
  Ba2       Ru1       O2              122.45(11)    201_445  .   -101_444  N
  Ba2       Ru1       O2              55.466(10)    201_445  .   -102_334  N
  Ba2       Ru1       O2              55.466(10)    201_445  .   -103_434  N
  Ba2       Ru1       O2               57.55(11)    201_445  .    201_445  N
  Ba2       Ru1       O2             124.534(10)    201_445  .    202_555  N
  Ba2       Ru1       O2             124.534(10)    201_445  .    203_455  N
  Ba2       Ru1       Ba2            110.553(11)    201_455  .    201_555  N
  Ba2       Ru1       Ru2            108.366(12)    201_455  .      1_555  N
  Ba2       Ru1       Ru2             71.634(12)    201_455  .     -1_556  N
  Ba2       Ru1       O2              55.466(10)    201_455  .   -101_444  N
  Ba2       Ru1       O2              55.466(10)    201_455  .   -102_334  N
  Ba2       Ru1       O2              122.45(11)    201_455  .   -103_434  N
  Ba2       Ru1       O2             124.534(10)    201_455  .    201_445  N
  Ba2       Ru1       O2             124.534(10)    201_455  .    202_555  N
  Ba2       Ru1       O2               57.55(11)    201_455  .    203_455  N
  Ba2       Ru1       Ru2            108.366(12)    201_555  .      1_555  N
  Ba2       Ru1       Ru2             71.634(12)    201_555  .     -1_556  N
  Ba2       Ru1       O2              55.466(10)    201_555  .   -101_444  N
  Ba2       Ru1       O2              122.45(11)    201_555  .   -102_334  N
  Ba2       Ru1       O2              55.466(10)    201_555  .   -103_434  N
  Ba2       Ru1       O2             124.534(10)    201_555  .    201_445  N
  Ba2       Ru1       O2               57.55(11)    201_555  .    202_555  N
  Ba2       Ru1       O2             124.534(10)    201_555  .    203_455  N
  Ru2       Ru1       Ru2                  180.0      1_555  .     -1_556  N
  Ru2       Ru1       O2              129.19(11)      1_555  .   -101_444  N
  Ru2       Ru1       O2              129.19(11)      1_555  .   -102_334  N
  Ru2       Ru1       O2              129.19(11)      1_555  .   -103_434  N
  Ru2       Ru1       O2               50.81(11)      1_555  .    201_445  N
  Ru2       Ru1       O2               50.81(11)      1_555  .    202_555  N
  Ru2       Ru1       O2               50.81(11)      1_555  .    203_455  N
  Ru2       Ru1       O2               50.81(11)     -1_556  .   -101_444  N
  Ru2       Ru1       O2               50.81(11)     -1_556  .   -102_334  N
  Ru2       Ru1       O2               50.81(11)     -1_556  .   -103_434  N
  Ru2       Ru1       O2              129.19(11)     -1_556  .    201_445  N
  Ru2       Ru1       O2              129.19(11)     -1_556  .    202_555  N
  Ru2       Ru1       O2              129.19(11)     -1_556  .    203_455  N
  O2        Ru1       O2               84.33(17)   -101_444  .   -102_334  N
  O2        Ru1       O2               84.33(17)   -101_444  .   -103_434  N
  O2        Ru1       O2                   180.0   -101_444  .    201_445  N
  O2        Ru1       O2               95.67(17)   -101_444  .    202_555  N
  O2        Ru1       O2               95.67(17)   -101_444  .    203_455  N
  O2        Ru1       O2               84.33(17)   -102_334  .   -103_434  N
  O2        Ru1       O2               95.67(17)   -102_334  .    201_445  N
  O2        Ru1       O2                   180.0   -102_334  .    202_555  N
  O2        Ru1       O2               95.67(17)   -102_334  .    203_455  N
  O2        Ru1       O2               95.67(17)   -103_434  .    201_445  N
  O2        Ru1       O2               95.67(17)   -103_434  .    202_555  N
  O2        Ru1       O2                   180.0   -103_434  .    203_455  N
  O2        Ru1       O2               84.33(17)    201_445  .    202_555  N
  O2        Ru1       O2               84.33(17)    201_445  .    203_455  N
  O2        Ru1       O2               84.33(17)    202_555  .    203_455  N
  Ba1       Ru2       Ba1            110.970(16)    201_445  .    201_455  N
  Ba1       Ru2       Ba1            110.970(16)    201_445  .    201_555  N
  Ba1       Ru2       Ba2             72.073(17)    201_445  .      1_555  N
  Ba1       Ru2       Ru1            107.927(17)    201_445  .      1_555  N
  Ba1       Ru2       O1               129.17(4)    201_445  .    201_455  N
  Ba1       Ru2       O1               55.485(8)    201_445  .    202_445  N
  Ba1       Ru2       O1               55.485(8)    201_445  .    203_555  N
  Ba1       Ru2       O2               56.70(12)    201_445  .    201_445  N
  Ba1       Ru2       O2             124.309(14)    201_445  .    202_555  N
  Ba1       Ru2       O2             124.309(14)    201_445  .    203_455  N
  Ba1       Ru2       Ba1            110.970(16)    201_455  .    201_555  N
  Ba1       Ru2       Ba2             72.073(17)    201_455  .      1_555  N
  Ba1       Ru2       Ru1            107.927(17)    201_455  .      1_555  N
  Ba1       Ru2       O1               55.485(8)    201_455  .    201_455  N
  Ba1       Ru2       O1               55.485(8)    201_455  .    202_445  N
  Ba1       Ru2       O1               129.17(4)    201_455  .    203_555  N
  Ba1       Ru2       O2             124.309(14)    201_455  .    201_445  N
  Ba1       Ru2       O2             124.309(14)    201_455  .    202_555  N
  Ba1       Ru2       O2               56.70(12)    201_455  .    203_455  N
  Ba1       Ru2       Ba2             72.073(17)    201_555  .      1_555  N
  Ba1       Ru2       Ru1            107.927(17)    201_555  .      1_555  N
  Ba1       Ru2       O1               55.485(8)    201_555  .    201_455  N
  Ba1       Ru2       O1               129.17(4)    201_555  .    202_445  N
  Ba1       Ru2       O1               55.485(8)    201_555  .    203_555  N
  Ba1       Ru2       O2             124.309(14)    201_555  .    201_445  N
  Ba1       Ru2       O2               56.70(12)    201_555  .    202_555  N
  Ba1       Ru2       O2             124.309(14)    201_555  .    203_455  N
  Ba2       Ru2       Ru1                  180.0      1_555  .      1_555  N
  Ba2       Ru2       O1              57.096(27)      1_555  .    201_455  N
  Ba2       Ru2       O1              57.096(27)      1_555  .    202_445  N
  Ba2       Ru2       O1              57.096(27)      1_555  .    203_555  N
  Ba2       Ru2       O2              128.77(12)      1_555  .    201_445  N
  Ba2       Ru2       O2              128.77(12)      1_555  .    202_555  N
  Ba2       Ru2       O2              128.77(12)      1_555  .    203_455  N
  Ru1       Ru2       O1             122.904(27)      1_555  .    201_455  N
  Ru1       Ru2       O1             122.904(27)      1_555  .    202_445  N
  Ru1       Ru2       O1             122.904(27)      1_555  .    203_555  N
  Ru1       Ru2       O2               51.23(12)      1_555  .    201_445  N
  Ru1       Ru2       O2               51.23(12)      1_555  .    202_555  N
  Ru1       Ru2       O2               51.23(12)      1_555  .    203_455  N
  O1        Ru2       O1                93.29(4)    201_455  .    202_445  N
  O1        Ru2       O1                93.29(4)    201_455  .    203_555  N
  O1        Ru2       O2              174.13(13)    201_455  .    201_445  N
  O1        Ru2       O2                90.74(8)    201_455  .    202_555  N
  O1        Ru2       O2                90.74(8)    201_455  .    203_455  N
  O1        Ru2       O1                93.29(4)    202_445  .    203_555  N
  O1        Ru2       O2                90.74(8)    202_445  .    201_445  N
  O1        Ru2       O2              174.13(13)    202_445  .    202_555  N
  O1        Ru2       O2                90.74(8)    202_445  .    203_455  N
  O1        Ru2       O2                90.74(8)    203_555  .    201_445  N
  O1        Ru2       O2                90.74(8)    203_555  .    202_555  N
  O1        Ru2       O2              174.13(13)    203_555  .    203_455  N
  O2        Ru2       O2               84.94(17)    201_445  .    202_555  N
  O2        Ru2       O2               84.94(17)    201_445  .    203_455  N
  O2        Ru2       O2               84.94(17)    202_555  .    203_455  N
  Ba1       O1        Ba1                  180.0      1_555  .      1_655  N
  Ba1       O1        Ba2                   90.0      1_555  .    101_544  N
  Ba1       O1        Ba2                   90.0      1_555  .   -201_444  N
  Ba1       O1        Ru2                   90.0      1_555  .    101_544  N
  Ba1       O1        Ru2                   90.0      1_555  .   -201_444  N
  Ba1       O1        Ba2                   90.0      1_655  .    101_544  N
  Ba1       O1        Ba2                   90.0      1_655  .   -201_444  N
  Ba1       O1        Ru2                   90.0      1_655  .    101_544  N
  Ba1       O1        Ru2                   90.0      1_655  .   -201_444  N
  Ba2       O1        Ba2                  180.0    101_544  .   -201_444  N
  Ba2       O1        Ru2             89.272(27)    101_544  .    101_544  N
  Ba2       O1        Ru2             90.728(27)    101_544  .   -201_444  N
  Ba2       O1        Ru2             90.728(27)   -201_444  .    101_544  N
  Ba2       O1        Ru2             89.272(27)   -201_444  .   -201_444  N
  Ru2       O1        Ru2                  180.0    101_544  .   -201_444  N
  Ba1       O2        Ba2             106.32(11)      1_555  .      1_555  N
  Ba1       O2        Ba2               91.47(8)      1_555  .   -201_344  N
  Ba1       O2        Ba2               91.47(8)      1_555  .   -201_444  N
  Ba1       O2        Ru1             166.30(19)      1_555  .    101_554  N
  Ba1       O2        Ru2              88.35(15)      1_555  .    101_554  N
  Ba2       O2        Ba2               86.11(8)      1_555  .   -201_344  N
  Ba2       O2        Ba2               86.11(8)      1_555  .   -201_444  N
  Ba2       O2        Ru1              87.38(14)      1_555  .    101_554  N
  Ba2       O2        Ru2             165.34(19)      1_555  .    101_554  N
  Ba2       O2        Ba2             172.18(16)   -201_344  .   -201_444  N
  Ba2       O2        Ru1               89.43(8)   -201_344  .    101_554  N
  Ba2       O2        Ru2               93.66(8)   -201_344  .    101_554  N
  Ba2       O2        Ru1               89.43(8)   -201_444  .    101_554  N
  Ba2       O2        Ru2               93.67(8)   -201_444  .    101_554  N
  Ru1       O2        Ru2              77.96(13)    101_554  .    101_554  N
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
