#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:55:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178924 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/53/4115315.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4115315
loop_
_publ_author_name
'Katharine E. Stitzer'
'Mark D. Smith'
'William R. Gemmill'
'Hans-Conrad zur Loye'
_publ_section_title
;
 Novel Mixed-Valent (V/VI) Triple Perovskite Ruthenates: Observation of a
 Complex Low-Temperature Structural and Magnetic Transition
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13877
_journal_page_last               13885
_journal_paper_doi               10.1021/ja0271781
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'Ba3 Li O9 Ru2'
_chemical_formula_weight         765.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   5.7820(2)
_cell_length_b                   5.7820(2)
_cell_length_c                   14.1490(8)
_cell_measurement_reflns_used    2926
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.071
_cell_measurement_theta_min      2.880
_cell_volume                     409.65(3)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.624 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5488
_diffrn_reflns_theta_full        40.07
_diffrn_reflns_theta_max         40.07
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    17.832
_exptl_absorpt_correction_T_max  0.6976
_exptl_absorpt_correction_T_min  0.4239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.203
_exptl_crystal_description       needle
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.567
_refine_diff_density_min         -3.103
_refine_diff_density_rms         0.422
_refine_ls_extinction_coef       0.0139(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0438P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                468
_reflns_number_total             542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0271781_s1_1.cif
_cod_data_source_block           ks3002bs
_cod_database_code               4115315
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ba1 Ba 0.3333 0.6667 0.59070(3) 0.01162(12) Uani 1 6 d S
Ba2 Ba 0.0000 0.0000 0.2500 0.00928(13) Uani 1 12 d S
Li1 Li 0.0000 0.0000 0.0000 0.035(7) Uani 1 12 d S
Ru1 Ru 0.3333 0.6667 0.34781(4) 0.00726(12) Uani 1 6 d S
O1 O 0.4828(4) 0.9656(8) 0.2500 0.0093(7) Uani 1 4 d S
O2 O 0.1744(3) 0.3488(6) 0.4148(2) 0.0126(6) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
O2 Ba1 O2 119.929(7) 14_566 15_556
O2 Ba1 O2 63.05(12) 14_566 13_566
O2 Ba1 O2 56.90(12) 15_556 13_566
O2 Ba1 O2 119.929(7) 14_566 13_666
O2 Ba1 O2 119.929(7) 15_556 13_666
O2 Ba1 O2 175.66(14) 13_566 13_666
O2 Ba1 O2 56.90(12) 14_566 15_666
O2 Ba1 O2 175.66(13) 15_556 15_666
O2 Ba1 O2 119.929(7) 13_566 15_666
O2 Ba1 O2 63.05(12) 13_666 15_666
O2 Ba1 O2 175.66(14) 14_566 14_556
O2 Ba1 O2 63.05(12) 15_556 14_556
O2 Ba1 O2 119.929(7) 13_566 14_556
O2 Ba1 O2 56.90(12) 13_666 14_556
O2 Ba1 O2 119.929(7) 15_666 14_556
O2 Ba1 O1 57.63(8) 14_566 13_676
O2 Ba1 O1 124.03(8) 15_556 13_676
O2 Ba1 O1 92.16(7) 13_566 13_676
O2 Ba1 O1 92.16(7) 13_666 13_676
O2 Ba1 O1 57.63(8) 15_666 13_676
O2 Ba1 O1 124.03(8) 14_556 13_676
O2 Ba1 O1 92.16(7) 14_566 14_456
O2 Ba1 O1 57.63(8) 15_556 14_456
O2 Ba1 O1 57.63(8) 13_566 14_456
O2 Ba1 O1 124.03(8) 13_666 14_456
O2 Ba1 O1 124.03(8) 15_666 14_456
O2 Ba1 O1 92.16(7) 14_556 14_456
O1 Ba1 O1 66.45(10) 13_676 14_456
O2 Ba1 O1 124.03(8) 14_566 15_656
O2 Ba1 O1 92.16(7) 15_556 15_656
O2 Ba1 O1 124.03(8) 13_566 15_656
O2 Ba1 O1 57.63(8) 13_666 15_656
O2 Ba1 O1 92.16(7) 15_666 15_656
O2 Ba1 O1 57.63(8) 14_556 15_656
O1 Ba1 O1 66.45(10) 13_676 15_656
O1 Ba1 O1 66.45(10) 14_456 15_656
O2 Ba1 O2 116.80(5) 14_566 .
O2 Ba1 O2 61.22(10) 15_556 .
O2 Ba1 O2 87.88(7) 13_566 .
O2 Ba1 O2 87.88(7) 13_666 .
O2 Ba1 O2 116.80(5) 15_666 .
O2 Ba1 O2 61.22(10) 14_556 .
O1 Ba1 O2 173.34(8) 13_676 .
O1 Ba1 O2 118.82(7) 14_456 .
O1 Ba1 O2 118.82(7) 15_656 .
O2 Ba1 O2 61.22(10) 14_566 3_565
O2 Ba1 O2 87.88(7) 15_556 3_565
O2 Ba1 O2 61.22(10) 13_566 3_565
O2 Ba1 O2 116.80(5) 13_666 3_565
O2 Ba1 O2 87.88(7) 15_666 3_565
O2 Ba1 O2 116.80(5) 14_556 3_565
O1 Ba1 O2 118.82(7) 13_676 3_565
O1 Ba1 O2 118.82(7) 14_456 3_565
O1 Ba1 O2 173.34(8) 15_656 3_565
O2 Ba1 O2 55.61(10) . 3_565
O2 Ba1 O2 87.88(7) 14_566 2_665
O2 Ba1 O2 116.80(5) 15_556 2_665
O2 Ba1 O2 116.80(5) 13_566 2_665
O2 Ba1 O2 61.22(10) 13_666 2_665
O2 Ba1 O2 61.22(11) 15_666 2_665
O2 Ba1 O2 87.88(7) 14_556 2_665
O1 Ba1 O2 118.82(7) 13_676 2_665
O1 Ba1 O2 173.34(8) 14_456 2_665
O1 Ba1 O2 118.82(7) 15_656 2_665
O2 Ba1 O2 55.61(10) . 2_665
O2 Ba1 O2 55.61(10) 3_565 2_665
O1 Ba2 O1 173.18(15) 3_565 3_455
O1 Ba2 O1 53.18(15) 3_565 2_665
O1 Ba2 O1 120.0 3_455 2_665
O1 Ba2 O1 120.0 3_565 1_445
O1 Ba2 O1 53.18(15) 3_455 1_445
O1 Ba2 O1 66.82(15) 2_665 1_445
O1 Ba2 O1 66.82(16) 3_565 1_545
O1 Ba2 O1 120.000(1) 3_455 1_545
O1 Ba2 O1 120.000(1) 2_665 1_545
O1 Ba2 O1 173.18(16) 1_445 1_545
O1 Ba2 O1 120.0 3_565 2_655
O1 Ba2 O1 66.82(16) 3_455 2_655
O1 Ba2 O1 173.18(16) 2_665 2_655
O1 Ba2 O1 120.000(1) 1_445 2_655
O1 Ba2 O1 53.18(15) 1_545 2_655
O1 Ba2 O2 120.04(6) 3_565 17_556
O1 Ba2 O2 57.57(5) 3_455 17_556
O1 Ba2 O2 92.05(5) 2_665 17_556
O1 Ba2 O2 57.57(5) 1_445 17_556
O1 Ba2 O2 120.04(6) 1_545 17_556
O1 Ba2 O2 92.05(5) 2_655 17_556
O1 Ba2 O2 57.57(5) 3_565 .
O1 Ba2 O2 120.04(6) 3_455 .
O1 Ba2 O2 57.57(5) 2_665 .
O1 Ba2 O2 92.05(5) 1_445 .
O1 Ba2 O2 92.05(5) 1_545 .
O1 Ba2 O2 120.04(6) 2_655 .
O2 Ba2 O2 145.11(5) 17_556 .
O1 Ba2 O2 92.05(5) 3_565 18_556
O1 Ba2 O2 92.05(5) 3_455 18_556
O1 Ba2 O2 120.04(6) 2_665 18_556
O1 Ba2 O2 120.04(6) 1_445 18_556
O1 Ba2 O2 57.57(5) 1_545 18_556
O1 Ba2 O2 57.57(5) 2_655 18_556
O2 Ba2 O2 62.57(10) 17_556 18_556
O2 Ba2 O2 145.11(5) . 18_556
O1 Ba2 O2 92.05(5) 3_565 3
O1 Ba2 O2 92.05(5) 3_455 3
O1 Ba2 O2 120.04(6) 2_665 3
O1 Ba2 O2 120.04(6) 1_445 3
O1 Ba2 O2 57.57(5) 1_545 3
O1 Ba2 O2 57.57(5) 2_655 3
O2 Ba2 O2 145.11(5) 17_556 3
O2 Ba2 O2 62.57(10) . 3
O2 Ba2 O2 106.31(12) 18_556 3
O1 Ba2 O2 57.57(5) 3_565 16_556
O1 Ba2 O2 120.04(6) 3_455 16_556
O1 Ba2 O2 57.57(5) 2_665 16_556
O1 Ba2 O2 92.05(5) 1_445 16_556
O1 Ba2 O2 92.05(5) 1_545 16_556
O1 Ba2 O2 120.04(6) 2_655 16_556
O2 Ba2 O2 62.57(10) 17_556 16_556
O2 Ba2 O2 106.31(12) . 16_556
O2 Ba2 O2 62.57(10) 18_556 16_556
O2 Ba2 O2 145.11(5) 3 16_556
O1 Ba2 O2 120.04(6) 3_565 2
O1 Ba2 O2 57.57(5) 3_455 2
O1 Ba2 O2 92.05(5) 2_665 2
O1 Ba2 O2 57.57(5) 1_445 2
O1 Ba2 O2 120.04(6) 1_545 2
O1 Ba2 O2 92.05(5) 2_655 2
O2 Ba2 O2 106.31(12) 17_556 2
O2 Ba2 O2 62.57(10) . 2
O2 Ba2 O2 145.11(5) 18_556 2
O2 Ba2 O2 62.57(10) 3 2
O2 Ba2 O2 145.11(5) 16_556 2
O2 Li1 O2 180.00(19) 16_556 4_554
O2 Li1 O2 90.90(13) 16_556 18_556
O2 Li1 O2 89.10(13) 4_554 18_556
O2 Li1 O2 89.10(13) 16_556 6_554
O2 Li1 O2 90.90(13) 4_554 6_554
O2 Li1 O2 180.00(16) 18_556 6_554
O2 Li1 O2 90.90(13) 16_556 17_556
O2 Li1 O2 89.10(13) 4_554 17_556
O2 Li1 O2 90.90(13) 18_556 17_556
O2 Li1 O2 89.10(13) 6_554 17_556
O2 Li1 O2 89.10(13) 16_556 5_554
O2 Li1 O2 90.90(13) 4_554 5_554
O2 Li1 O2 89.10(13) 18_556 5_554
O2 Li1 O2 90.90(13) 6_554 5_554
O2 Li1 O2 180.00(19) 17_556 5_554
O2 Li1 Ba2 55.38(9) 16_556 .
O2 Li1 Ba2 124.62(9) 4_554 .
O2 Li1 Ba2 55.38(9) 18_556 .
O2 Li1 Ba2 124.62(9) 6_554 .
O2 Li1 Ba2 55.38(9) 17_556 .
O2 Li1 Ba2 124.62(9) 5_554 .
O2 Li1 Ba2 124.62(9) 16_556 13
O2 Li1 Ba2 55.38(9) 4_554 13
O2 Li1 Ba2 124.62(9) 18_556 13
O2 Li1 Ba2 55.38(9) 6_554 13
O2 Li1 Ba2 124.62(9) 17_556 13
O2 Li1 Ba2 55.38(9) 5_554 13
Ba2 Li1 Ba2 180.0 . 13
O2 Li1 Ba1 126.010(5) 16_556 16_546
O2 Li1 Ba1 53.990(5) 4_554 16_546
O2 Li1 Ba1 55.65(9) 18_556 16_546
O2 Li1 Ba1 124.35(9) 6_554 16_546
O2 Li1 Ba1 126.010(5) 17_556 16_546
O2 Li1 Ba1 53.990(5) 5_554 16_546
Ba2 Li1 Ba1 111.027(7) . 16_546
Ba2 Li1 Ba1 68.973(7) 13 16_546
O2 Li1 Ba1 53.990(5) 16_556 4_564
O2 Li1 Ba1 126.010(5) 4_554 4_564
O2 Li1 Ba1 124.35(9) 18_556 4_564
O2 Li1 Ba1 55.65(9) 6_554 4_564
O2 Li1 Ba1 53.990(5) 17_556 4_564
O2 Li1 Ba1 126.010(5) 5_554 4_564
Ba2 Li1 Ba1 68.973(7) . 4_564
Ba2 Li1 Ba1 111.027(7) 13 4_564
Ba1 Li1 Ba1 180.0 16_546 4_564
O2 Li1 Ba1 126.010(5) 16_556 16_446
O2 Li1 Ba1 53.990(5) 4_554 16_446
O2 Li1 Ba1 126.010(5) 18_556 16_446
O2 Li1 Ba1 53.990(5) 6_554 16_446
O2 Li1 Ba1 55.65(9) 17_556 16_446
O2 Li1 Ba1 124.35(9) 5_554 16_446
Ba2 Li1 Ba1 111.027(7) . 16_446
Ba2 Li1 Ba1 68.973(7) 13 16_446
Ba1 Li1 Ba1 107.871(8) 16_546 16_446
Ba1 Li1 Ba1 72.129(8) 4_564 16_446
O2 Li1 Ba1 53.990(5) 16_556 4_664
O2 Li1 Ba1 126.010(5) 4_554 4_664
O2 Li1 Ba1 53.990(5) 18_556 4_664
O2 Li1 Ba1 126.010(5) 6_554 4_664
O2 Li1 Ba1 124.35(9) 17_556 4_664
O2 Li1 Ba1 55.65(9) 5_554 4_664
Ba2 Li1 Ba1 68.973(7) . 4_664
Ba2 Li1 Ba1 111.027(7) 13 4_664
Ba1 Li1 Ba1 72.129(8) 16_546 4_664
Ba1 Li1 Ba1 107.871(8) 4_564 4_664
Ba1 Li1 Ba1 180.0 16_446 4_664
O2 Ru1 O2 96.18(14) 3_565 2_665
O2 Ru1 O2 96.18(14) 3_565 .
O2 Ru1 O2 96.18(14) 2_665 .
O2 Ru1 O1 91.82(10) 3_565 2_665
O2 Ru1 O1 168.00(13) 2_665 2_665
O2 Ru1 O1 91.82(10) . 2_665
O2 Ru1 O1 91.82(9) 3_565 .
O2 Ru1 O1 91.82(10) 2_665 .
O2 Ru1 O1 168.00(13) . .
O1 Ru1 O1 78.97(12) 2_665 .
O2 Ru1 O1 168.00(13) 3_565 3_565
O2 Ru1 O1 91.82(10) 2_665 3_565
O2 Ru1 O1 91.82(9) . 3_565
O1 Ru1 O1 78.97(12) 2_665 3_565
O1 Ru1 O1 78.97(12) . 3_565
O2 Ru1 Ru1 120.76(11) 3_565 16_556
O2 Ru1 Ru1 120.76(11) 2_665 16_556
O2 Ru1 Ru1 120.76(11) . 16_556
O1 Ru1 Ru1 47.24(8) 2_665 16_556
O1 Ru1 Ru1 47.24(8) . 16_556
O1 Ru1 Ru1 47.24(8) 3_565 16_556
O2 Ru1 Ba1 59.24(11) 3_565 .
O2 Ru1 Ba1 59.24(11) 2_665 .
O2 Ru1 Ba1 59.24(11) . .
O1 Ru1 Ba1 132.76(8) 2_665 .
O1 Ru1 Ba1 132.76(8) . .
O1 Ru1 Ba1 132.76(8) 3_565 .
Ru1 Ru1 Ba1 180.0 16_556 .
O2 Ru1 Ba1 56.992(7) 3_565 13_676
O2 Ru1 Ba1 56.992(7) 2_665 13_676
O2 Ru1 Ba1 134.63(11) . 13_676
O1 Ru1 Ba1 121.767(16) 2_665 13_676
O1 Ru1 Ba1 57.37(8) . 13_676
O1 Ru1 Ba1 121.767(16) 3_565 13_676
Ru1 Ru1 Ba1 104.608(12) 16_556 13_676
Ba1 Ru1 Ba1 75.392(12) . 13_676
O2 Ru1 Ba1 56.992(7) 3_565 13_566
O2 Ru1 Ba1 134.63(11) 2_665 13_566
O2 Ru1 Ba1 56.992(7) . 13_566
O1 Ru1 Ba1 57.37(8) 2_665 13_566
O1 Ru1 Ba1 121.767(16) . 13_566
O1 Ru1 Ba1 121.767(16) 3_565 13_566
Ru1 Ru1 Ba1 104.608(12) 16_556 13_566
Ba1 Ru1 Ba1 75.392(12) . 13_566
Ba1 Ru1 Ba1 113.866(10) 13_676 13_566
O2 Ru1 Ba1 134.63(11) 3_565 13_666
O2 Ru1 Ba1 56.992(7) 2_665 13_666
O2 Ru1 Ba1 56.992(7) . 13_666
O1 Ru1 Ba1 121.767(16) 2_665 13_666
O1 Ru1 Ba1 121.767(16) . 13_666
O1 Ru1 Ba1 57.37(8) 3_565 13_666
Ru1 Ru1 Ba1 104.608(12) 16_556 13_666
Ba1 Ru1 Ba1 75.392(12) . 13_666
Ba1 Ru1 Ba1 113.866(10) 13_676 13_666
Ba1 Ru1 Ba1 113.866(10) 13_566 13_666
O2 Ru1 Ba2 53.28(11) 3_565 1_565
O2 Ru1 Ba2 126.354(12) 2_665 1_565
O2 Ru1 Ba2 126.354(12) . 1_565
O1 Ru1 Ba2 53.193(6) 2_665 1_565
O1 Ru1 Ba2 53.193(6) . 1_565
O1 Ru1 Ba2 114.72(8) 3_565 1_565
Ru1 Ru1 Ba2 67.482(9) 16_556 1_565
Ba1 Ru1 Ba2 112.518(9) . 1_565
Ba1 Ru1 Ba2 69.490(4) 13_676 1_565
Ba1 Ru1 Ba2 69.490(4) 13_566 1_565
Ba1 Ru1 Ba2 172.09(2) 13_666 1_565
Ru1 O1 Ru1 85.52(15) 16_556 .
Ru1 O1 Ba2 92.50(5) 16_556 1_665
Ru1 O1 Ba2 92.50(5) . 1_665
Ru1 O1 Ba2 92.50(5) 16_556 1_565
Ru1 O1 Ba2 92.50(5) . 1_565
Ba2 O1 Ba2 173.18(15) 1_665 1_565
Ru1 O1 Ba1 172.01(14) 16_556 13_676
Ru1 O1 Ba1 86.49(2) . 13_676
Ba2 O1 Ba1 87.84(5) 1_665 13_676
Ba2 O1 Ba1 87.84(5) 1_565 13_676
Ru1 O1 Ba1 86.49(2) 16_556 4_674
Ru1 O1 Ba1 172.01(14) . 4_674
Ba2 O1 Ba1 87.84(5) 1_665 4_674
Ba2 O1 Ba1 87.84(5) 1_565 4_674
Ba1 O1 Ba1 101.50(12) 13_676 4_674
Ru1 O2 Li1 176.1(2) . 4
Ru1 O2 Ba1 90.54(6) . 13_566
Li1 O2 Ba1 89.60(6) 4 13_566
Ru1 O2 Ba1 90.54(6) . 13_666
Li1 O2 Ba1 89.60(6) 4 13_666
Ba1 O2 Ba1 175.66(13) 13_566 13_666
Ru1 O2 Ba2 96.08(13) . .
Li1 O2 Ba2 87.78(10) 4 .
Ba1 O2 Ba2 87.85(7) 13_566 .
Ba1 O2 Ba2 87.85(7) 13_666 .
Ru1 O2 Ba1 88.17(12) . .
Li1 O2 Ba1 87.97(11) 4 .
Ba1 O2 Ba1 92.12(7) 13_566 .
Ba1 O2 Ba1 92.12(7) 13_666 .
Ba2 O2 Ba1 175.75(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O2 2.89307(16) 14_566
Ba1 O2 2.89307(17) 15_556
Ba1 O2 2.89307(16) 13_566
Ba1 O2 2.89307(18) 13_666
Ba1 O2 2.89307(17) 15_666
Ba1 O2 2.89307(17) 14_556
Ba1 O1 2.911(3) 13_676
Ba1 O1 2.911(3) 14_456
Ba1 O1 2.911(3) 15_656
Ba1 O2 2.955(3) .
Ba1 O2 2.955(3) 3_565
Ba1 O2 2.955(3) 2_665
Ba2 O1 2.8961(3) 3_565
Ba2 O1 2.8961(3) 3_455
Ba2 O1 2.8961(2) 2_665
Ba2 O1 2.8961(2) 1_445
Ba2 O1 2.8961(3) 1_545
Ba2 O1 2.8961(3) 2_655
Ba2 O2 2.913(3) 17_556
Ba2 O2 2.913(3) .
Ba2 O2 2.913(3) 18_556
Ba2 O2 2.913(3) 3
Ba2 O2 2.913(3) 16_556
Ba2 O2 2.913(3) 2
Li1 O2 2.123(3) 16_556
Li1 O2 2.123(3) 4_554
Li1 O2 2.123(3) 18_556
Li1 O2 2.123(3) 6_554
Li1 O2 2.123(3) 17_556
Li1 O2 2.123(3) 5_554
Li1 Ba2 3.5372(2) 13
Li1 Ba1 3.5764(2) 16_546
Li1 Ba1 3.5764(2) 4_564
Li1 Ba1 3.5764(2) 16_446
Li1 Ba1 3.5764(2) 4_664
Ru1 O2 1.852(3) 3_565
Ru1 O2 1.852(3) 2_665
Ru1 O2 1.852(3) .
Ru1 O1 2.039(3) 2_665
Ru1 O1 2.039(3) .
Ru1 O1 2.039(3) 3_565
Ru1 Ru1 2.7679(12) 16_556
Ru1 Ba1 3.4498(2) 13_676
Ru1 Ba1 3.4498(2) 13_566
Ru1 Ba1 3.4498(2) 13_666
Ru1 Ba2 3.6138(2) 1_565
O1 Ru1 2.039(3) 16_556
O1 Ba2 2.8961(3) 1_665
O1 Ba2 2.8961(3) 1_565
O1 Ba1 2.911(2) 13_676
O1 Ba1 2.911(2) 4_674
O2 Li1 2.123(3) 4
O2 Ba1 2.89307(16) 13_566
O2 Ba1 2.89307(16) 13_666
