#------------------------------------------------------------------------------
#$Date: 2021-02-15 12:19:00 +0200 (Mon, 15 Feb 2021) $
#$Revision: 261963 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/03/1560380.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_1560380
loop_
_publ_author_name
'Yin, Wenlong'
'Iyer, Abishek K.'
'Li, Chao'
'Yao, Jiyong'
'Mar, Arthur'
_publ_section_title
;
 When one becomes two: Ba12In4Se20, not quite isostructural to Ba12In4S19
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              29
_journal_page_last               34
_journal_paper_doi               10.1016/j.jssc.2017.05.016
_journal_volume                  253
_journal_year                    2017
_chemical_formula_structural     'Ba12 In4 Se20'
_chemical_formula_sum            'Ba12 In4 Se20'
_chemical_formula_weight         3686.56
_chemical_name_common            'barium indium selenide (12/4/20)'
_chemical_name_systematic        'barium indium selenide (12/4/20)'
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.0108(8)
_cell_length_b                   10.0108(8)
_cell_length_c                   78.184(7)
_cell_measurement_reflns_used    7557
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      31.11
_cell_measurement_theta_min      4.12
_cell_volume                     6785.6(10)
_computing_cell_refinement       'Bruker SAINT 8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX 2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT 8.34A'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  SHELXL-2014/7
_computing_structure_refinement  SHELXL-2014/7
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker PLATFORM/SMART APEX II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       119
_diffrn_reflns_limit_l_min       -119
_diffrn_reflns_number            33626
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.205
_diffrn_reflns_theta_min         1.563
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    28.341
_exptl_absorpt_correction_T_max  0.458
_exptl_absorpt_correction_T_min  0.288
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SHELXL-2014/7 (Sheldrick, 2014)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.413
_exptl_crystal_description       irregular
_exptl_crystal_F_000             9288
_exptl_crystal_size_max          0.071
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.037
_refine_diff_density_max         5.688
_refine_diff_density_min         -2.447
_refine_diff_density_rms         0.459
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         5805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0352P)²+181.1251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0971
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4157
_reflns_number_total             5805
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            mmc5.cif
_cod_data_source_block           r-3
_cod_original_cell_volume        6785.5(12)
_cod_database_code               1560380
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.238
_shelx_estimated_absorpt_t_max   0.420
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.04829(5) 0.32993(4) 0.10438(2) 0.01257(8) Uani 1 1 d . . . . .
Ba2 Ba 0.05546(5) 0.32708(5) 0.02046(2) 0.01835(10) Uani 1 1 d . . . . .
Ba3 Ba 0.06032(5) 0.33877(5) 0.27003(2) 0.01430(9) Uani 1 1 d . . . . .
Ba4 Ba 0.06890(5) 0.34969(5) 0.18735(2) 0.01273(8) Uani 1 1 d . . . . .
In1 In 0.0000 0.0000 0.07219(2) 0.01297(15) Uani 1 3 d S T P . .
In2A In 0.0000 0.0000 0.15287(2) 0.0170(2) Uani 0.957(2) 3 d S T P . .
In2B In 0.0000 0.0000 0.1404(3) 0.0170(2) Uani 0.043(2) 3 d S T P . .
In3A In 0.0000 0.0000 0.22147(2) 0.0159(2) Uani 0.848(2) 3 d S T P . .
In3B In 0.0000 0.0000 0.23444(8) 0.0159(2) Uani 0.152(2) 3 d S T P . .
In4 In 0.0000 0.0000 0.30178(2) 0.01457(16) Uani 1 3 d S T P . .
Se1 Se 0.00061(8) 0.24889(8) 0.31112(2) 0.01483(14) Uani 1 1 d . . . . .
Se2 Se 0.00449(8) 0.25178(8) 0.14614(2) 0.01204(13) Uani 1 1 d . . . . .
Se3 Se 0.00747(7) 0.25294(7) 0.22832(2) 0.01175(12) Uani 1 1 d . . . . .
Se4 Se 0.00942(8) 0.25124(8) 0.06267(2) 0.01328(13) Uani 1 1 d . . . . .
Se5 Se 0.0000 0.0000 0.10500(2) 0.0129(2) Uani 1 3 d S T P . .
Se6 Se 0.0000 0.0000 0.18718(2) 0.0134(2) Uani 1 3 d S T P . .
Se7 Se 0.0000 0.0000 0.26884(2) 0.0130(2) Uani 1 3 d S T P . .
Se8 Se 0.0000 0.0000 0.34733(2) 0.0193(3) Uani 1 3 d S T P . .
Se9 Se 0.0000 0.0000 0.37763(2) 0.0172(2) Uani 1 3 d S T P . .
Se10 Se 0.0000 0.0000 0.42258(2) 0.0129(2) Uani 1 3 d S T P . .
Se11 Se 0.0000 0.0000 0.45382(2) 0.0127(2) Uani 1 3 d S T P . .
Se12 Se 0.0000 0.0000 0.5000 0.0126(3) Uani 1 6 d S T P . .
Se13 Se 0.0000 0.0000 0.0000 0.0161(5) Uani 0.862(5) 6 d S T P . .
Se14 Se 0.0000 0.0000 0.0259(3) 0.0161(5) Uani 0.069(3) 3 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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
Se5 Ba1 Se3 152.572(18) . 14_455
Se5 Ba1 Se4 79.93(3) . .
Se3 Ba1 Se4 98.536(19) 14_455 .
Se5 Ba1 Se2 78.58(3) . .
Se3 Ba1 Se2 96.103(19) 14_455 .
Se4 Ba1 Se2 156.45(2) . .
Se5 Ba1 Se10 132.719(18) . 7_554
Se3 Ba1 Se10 72.942(14) 14_455 7_554
Se4 Ba1 Se10 80.37(2) . 7_554
Se2 Ba1 Se10 121.76(3) . 7_554
Se5 Ba1 Se11 131.433(19) . 7_554
Se3 Ba1 Se11 72.439(14) 14_455 7_554
Se4 Ba1 Se11 122.67(3) . 7_554
Se2 Ba1 Se11 79.41(2) . 7_554
Se10 Ba1 Se11 42.44(3) 7_554 7_554
Se5 Ba1 Se3 72.935(14) . 13_455
Se3 Ba1 Se3 79.67(2) 14_455 13_455
Se4 Ba1 Se3 83.439(18) . 13_455
Se2 Ba1 Se3 81.154(18) . 13_455
Se10 Ba1 Se3 145.51(2) 7_554 13_455
Se11 Ba1 Se3 143.81(2) 7_554 13_455
Se5 Ba1 Se3 69.247(13) . 15
Se3 Ba1 Se3 138.09(2) 14_455 15
Se4 Ba1 Se3 90.975(18) . 15
Se2 Ba1 Se3 90.353(18) . 15
Se10 Ba1 Se3 68.590(13) 7_554 15
Se11 Ba1 Se3 68.172(13) 7_554 15
Se3 Ba1 Se3 142.17(2) 13_455 15
Se5 Ba1 In3B 112.609(12) . 13_455
Se3 Ba1 In3B 40.548(19) 14_455 13_455
Se4 Ba1 In3B 83.93(9) . 13_455
Se2 Ba1 In3B 95.52(9) . 13_455
Se10 Ba1 In3B 107.44(4) 7_554 13_455
Se11 Ba1 In3B 112.17(4) 7_554 13_455
Se3 Ba1 In3B 40.284(19) 13_455 13_455
Se3 Ba1 In3B 174.08(9) 15 13_455
Se5 Ba1 In3A 112.233(12) . 13_455
Se3 Ba1 In3A 40.557(12) 14_455 13_455
Se4 Ba1 In3A 98.65(2) . 13_455
Se2 Ba1 In3A 80.80(2) . 13_455
Se10 Ba1 In3A 112.964(12) 7_554 13_455
Se11 Ba1 In3A 106.165(13) 7_554 13_455
Se3 Ba1 In3A 40.303(12) 13_455 13_455
Se3 Ba1 In3A 170.37(2) 15 13_455
In3B Ba1 In3A 15.04(9) 13_455 13_455
Se5 Ba1 In1 40.06(2) . .
Se3 Ba1 In1 134.251(18) 14_455 .
Se4 Ba1 In1 40.036(16) . .
Se2 Ba1 In1 118.471(19) . .
Se10 Ba1 In1 107.42(2) 7_554 .
Se11 Ba1 In1 138.790(16) 7_554 .
Se3 Ba1 In1 77.397(14) 13_455 .
Se3 Ba1 In1 74.570(13) 15 .
In3B Ba1 In1 103.10(7) 13_455 .
In3A Ba1 In1 112.975(14) 13_455 .
Se5 Ba1 Ba3 132.69(3) . 14_455
Se3 Ba1 Ba3 48.539(14) 14_455 14_455
Se4 Ba1 Ba3 53.457(14) . 14_455
Se2 Ba1 Ba3 144.592(17) . 14_455
Se10 Ba1 Ba3 53.874(15) 7_554 14_455
Se11 Ba1 Ba3 86.407(18) 7_554 14_455
Se3 Ba1 Ba3 92.182(15) 13_455 14_455
Se3 Ba1 Ba3 114.223(15) 15 14_455
In3B Ba1 Ba3 60.21(7) 13_455 14_455
In3A Ba1 Ba3 72.232(16) 13_455 14_455
In1 Ba1 Ba3 93.415(14) . 14_455
Se14 Ba2 Se8 139.40(4) . 7_554
Se14 Ba2 Se4 72.1(4) . .
Se8 Ba2 Se4 110.20(3) 7_554 .
Se14 Ba2 Se1 72.648(15) . 13_455
Se8 Ba2 Se1 147.71(2) 7_554 13_455
Se4 Ba2 Se1 79.701(19) . 13_455
Se14 Ba2 Se13 35.8(4) . .
Se8 Ba2 Se13 125.75(2) 7_554 .
Se4 Ba2 Se13 107.661(17) . .
Se1 Ba2 Se13 75.954(15) 13_455 .
Se14 Ba2 Se1 111.4(4) . 8_554
Se8 Ba2 Se1 69.40(3) 7_554 8_554
Se4 Ba2 Se1 175.34(2) . 8_554
Se1 Ba2 Se1 98.217(18) 13_455 8_554
Se13 Ba2 Se1 75.682(15) . 8_554
Se14 Ba2 Se1 148.76(12) . 14_455
Se8 Ba2 Se1 71.307(15) 7_554 14_455
Se4 Ba2 Se1 93.833(19) . 14_455
Se1 Ba2 Se1 77.54(2) 13_455 14_455
Se13 Ba2 Se1 141.911(18) . 14_455
Se1 Ba2 Se1 81.62(2) 8_554 14_455
Se14 Ba2 Se1 69.958(15) . 15
Se8 Ba2 Se1 69.543(14) 7_554 15
Se4 Ba2 Se1 89.430(19) . 15
Se1 Ba2 Se1 142.60(2) 13_455 15
Se13 Ba2 Se1 73.522(14) . 15
Se1 Ba2 Se1 94.689(17) 8_554 15
Se1 Ba2 Se1 139.29(2) 14_455 15
Se14 Ba2 Se9 124.8(3) . 7_554
Se8 Ba2 Se9 39.87(3) 7_554 7_554
Se4 Ba2 Se9 70.38(2) . 7_554
Se1 Ba2 Se9 135.25(2) 13_455 7_554
Se13 Ba2 Se9 144.253(14) . 7_554
Se1 Ba2 Se9 108.94(2) 8_554 7_554
Se1 Ba2 Se9 72.255(15) 14_455 7_554
Se1 Ba2 Se9 70.785(14) 15 7_554
Se14 Ba2 In4 109.10(10) . 13_455
Se8 Ba2 In4 110.753(13) 7_554 13_455
Se4 Ba2 In4 76.545(19) . 13_455
Se1 Ba2 In4 39.811(13) 13_455 13_455
Se13 Ba2 In4 114.818(13) . 13_455
Se1 Ba2 In4 99.17(2) 8_554 13_455
Se1 Ba2 In4 39.680(13) 14_455 13_455
Se1 Ba2 In4 165.25(2) 15 13_455
Se9 Ba2 In4 99.695(14) 7_554 13_455
Se14 Ba2 Ba2 76.1(3) . 11
Se8 Ba2 Ba2 75.77(2) 7_554 11
Se4 Ba2 Ba2 134.949(17) . 11
Se1 Ba2 Ba2 119.757(16) 13_455 11
Se13 Ba2 Ba2 50.005(5) . 11
Se1 Ba2 Ba2 49.688(17) 8_554 11
Se1 Ba2 Ba2 128.442(19) 14_455 11
Se1 Ba2 Ba2 49.498(13) 15 11
Se9 Ba2 Ba2 104.888(17) 7_554 11
In4 Ba2 Ba2 145.239(18) 13_455 11
Se14 Ba2 Ba2 76.1(3) . 12
Se8 Ba2 Ba2 121.81(3) 7_554 12
Se4 Ba2 Ba2 126.624(17) . 12
Se1 Ba2 Ba2 50.103(13) 13_455 12
Se13 Ba2 Ba2 50.005(5) . 12
Se1 Ba2 Ba2 52.907(17) 8_554 12
Se1 Ba2 Ba2 91.923(16) 14_455 12
Se1 Ba2 Ba2 118.050(15) 15 12
Se9 Ba2 Ba2 158.458(19) 7_554 12
In4 Ba2 Ba2 74.930(14) 13_455 12
Ba2 Ba2 Ba2 73.166(15) 11 12
Se7 Ba3 Se1 79.85(3) . .
Se7 Ba3 Se4 148.541(19) . 14_455
Se1 Ba3 Se4 95.50(2) . 14_455
Se7 Ba3 Se3 76.88(3) . .
Se1 Ba3 Se3 153.18(2) . .
Se4 Ba3 Se3 97.387(19) 14_455 .
Se7 Ba3 Se9 133.38(2) . 16
Se1 Ba3 Se9 77.65(3) . 16
Se4 Ba3 Se9 74.253(15) 14_455 16
Se3 Ba3 Se9 128.57(3) . 16
Se7 Ba3 Se4 71.452(14) . 13_455
Se1 Ba3 Se4 78.670(19) . 13_455
Se4 Ba3 Se4 77.12(2) 14_455 13_455
Se3 Ba3 Se4 81.416(18) . 13_455
Se9 Ba3 Se4 140.53(2) 16 13_455
Se7 Ba3 Se4 70.189(13) . 15
Se1 Ba3 Se4 91.926(19) . 15
Se4 Ba3 Se4 141.27(2) 14_455 15
Se3 Ba3 Se4 92.589(18) . 15
Se9 Ba3 Se4 70.355(14) 16 15
Se4 Ba3 Se4 141.54(2) 13_455 15
Se7 Ba3 Se10 127.40(2) . 16
Se1 Ba3 Se10 137.27(2) . 16
Se4 Ba3 Se10 76.296(15) 14_455 16
Se3 Ba3 Se10 68.98(2) . 16
Se9 Ba3 Se10 59.69(3) 16 16
Se4 Ba3 Se10 136.746(19) 13_455 16
Se4 Ba3 Se10 72.653(14) 15 16
Se7 Ba3 In1 109.063(12) . 13_455
Se1 Ba3 In1 97.06(2) . 13_455
Se4 Ba3 In1 40.164(13) 14_455 13_455
Se3 Ba3 In1 78.334(18) . 13_455
Se9 Ba3 In1 113.819(12) 16 13_455
Se4 Ba3 In1 39.618(12) 13_455 13_455
Se4 Ba3 In1 170.72(2) 15 13_455
Se10 Ba3 In1 101.893(13) 16 13_455
Se7 Ba3 In4 40.09(2) . .
Se1 Ba3 In4 40.215(16) . .
Se4 Ba3 In4 131.248(18) 14_455 .
Se3 Ba3 In4 116.732(19) . .
Se9 Ba3 In4 104.84(2) 16 .
Se4 Ba3 In4 75.018(13) 13_455 .
Se4 Ba3 In4 74.061(13) 15 .
Se10 Ba3 In4 146.468(13) 16 .
In1 Ba3 In4 111.637(12) 13_455 .
Se7 Ba3 Ba1 79.542(19) . 15
Se1 Ba3 Ba1 138.882(18) . 15
Se4 Ba3 Ba1 119.824(17) 14_455 15
Se3 Ba3 Ba1 48.183(14) . 15
Se9 Ba3 Ba1 91.533(19) 16 15
Se4 Ba3 Ba1 126.509(16) 13_455 15
Se4 Ba3 Ba1 47.522(13) 15 15
Se10 Ba3 Ba1 47.865(12) 16 15
In1 Ba3 Ba1 123.255(17) 13_455 15
In4 Ba3 Ba1 108.917(13) . 15
Se7 Ba3 Ba1 129.46(2) . 14_455
Se1 Ba3 Ba1 143.181(18) . 14_455
Se4 Ba3 Ba1 47.702(14) 14_455 14_455
Se3 Ba3 Ba1 53.679(14) . 14_455
Se9 Ba3 Ba1 90.648(19) 16 14_455
Se4 Ba3 Ba1 89.753(15) 13_455 14_455
Se4 Ba3 Ba1 117.062(16) 15 14_455
Se10 Ba3 Ba1 47.378(11) 16 14_455
In1 Ba3 Ba1 55.798(12) 13_455 14_455
In4 Ba3 Ba1 163.656(13) . 14_455
Ba1 Ba3 Ba1 75.235(13) 15 14_455
Se6 Ba4 Se3 77.17(3) . .
Se6 Ba4 Se2 146.226(18) . 14_455
Se3 Ba4 Se2 97.128(19) . 14_455
Se6 Ba4 Se2 76.78(3) . .
Se3 Ba4 Se2 150.17(2) . .
Se2 Ba4 Se2 96.457(17) 14_455 .
Se6 Ba4 Se12 131.742(19) . 7_554
Se3 Ba4 Se12 133.206(17) . 7_554
Se2 Ba4 Se12 76.054(14) 14_455 7_554
Se2 Ba4 Se12 75.991(15) . 7_554
Se6 Ba4 Se11 129.27(2) . 16
Se3 Ba4 Se11 70.46(2) . 16
Se2 Ba4 Se11 77.052(14) 14_455 16
Se2 Ba4 Se11 138.75(2) . 16
Se12 Ba4 Se11 62.855(18) 7_554 16
Se6 Ba4 Se2 69.066(13) . 15
Se3 Ba4 Se2 92.026(18) . 15
Se2 Ba4 Se2 144.70(2) 14_455 15
Se2 Ba4 Se2 92.052(16) . 15
Se12 Ba4 Se2 72.929(13) 7_554 15
Se11 Ba4 Se2 74.100(14) 16 15
Se6 Ba4 Se2 68.861(13) . 13_455
Se3 Ba4 Se2 78.992(18) . 13_455
Se2 Ba4 Se2 77.37(2) 14_455 13_455
Se2 Ba4 Se2 78.257(19) . 13_455
Se12 Ba4 Se2 140.260(16) 7_554 13_455
Se11 Ba4 Se2 136.87(2) 16 13_455
Se2 Ba4 Se2 137.93(2) 15 13_455
Se6 Ba4 In2B 107.142(15) . 13_455
Se3 Ba4 In2B 81.1(3) . 13_455
Se2 Ba4 In2B 39.46(5) 14_455 13_455
Se2 Ba4 In2B 92.9(3) . 13_455
Se12 Ba4 In2B 113.29(17) 7_554 13_455
Se11 Ba4 In2B 105.2(2) 16 13_455
Se2 Ba4 In2B 172.9(3) 15 13_455
Se2 Ba4 In2B 38.83(5) 13_455 13_455
Se6 Ba4 In2A 107.028(11) . 13_455
Se3 Ba4 In2A 94.74(2) . 13_455
Se2 Ba4 In2A 39.607(13) 14_455 13_455
Se2 Ba4 In2A 79.31(2) . 13_455
Se12 Ba4 In2A 106.058(13) 7_554 13_455
Se11 Ba4 In2A 113.487(13) 16 13_455
Se2 Ba4 In2A 171.22(2) 15 13_455
Se2 Ba4 In2A 38.981(12) 13_455 13_455
In2B Ba4 In2A 14.1(3) 13_455 13_455
Se6 Ba4 Ba4 82.858(19) . 15
Se3 Ba4 Ba4 140.102(17) . 15
Se2 Ba4 Ba4 117.806(16) 14_455 15
Se2 Ba4 Ba4 48.949(16) . 15
Se12 Ba4 Ba4 49.389(5) 7_554 15
Se11 Ba4 Ba4 97.786(15) 16 15
Se2 Ba4 Ba4 48.356(12) 15 15
Se2 Ba4 Ba4 124.861(17) 13_455 15
In2B Ba4 Ba4 138.2(3) 13_455 15
In2A Ba4 Ba4 124.23(2) 13_455 15
Se6 Ba4 Ba4 129.16(3) . 14_455
Se3 Ba4 Ba4 146.158(17) . 14_455
Se2 Ba4 Ba4 49.034(13) 14_455 14_455
Se2 Ba4 Ba4 53.108(16) . 14_455
Se12 Ba4 Ba4 49.391(5) 7_554 14_455
Se11 Ba4 Ba4 97.787(15) 16 14_455
Se2 Ba4 Ba4 115.805(14) 15 14_455
Se2 Ba4 Ba4 90.886(15) 13_455 14_455
In2B Ba4 Ba4 71.3(3) 13_455 14_455
In2A Ba4 Ba4 60.002(14) 13_455 14_455
Ba4 Ba4 Ba4 71.353(13) 15 14_455
Se5 In1 Se4 106.77(2) . .
Se5 In1 Se4 106.77(2) . 2
Se4 In1 Se4 112.03(2) . 2
Se5 In1 Se4 106.77(2) . 3
Se4 In1 Se4 112.03(2) . 3
Se4 In1 Se4 112.03(2) 2 3
Se5 In1 Ba3 100.066(13) . 14_445
Se4 In1 Ba3 153.05(3) . 14_445
Se4 In1 Ba3 61.021(16) 2 14_445
Se4 In1 Ba3 56.073(16) 3 14_445
Se5 In1 Ba3 100.065(13) . 15
Se4 In1 Ba3 56.072(16) . 15
Se4 In1 Ba3 153.04(3) 2 15
Se4 In1 Ba3 61.022(16) 3 15
Ba3 In1 Ba3 117.013(8) 14_445 15
Se5 In1 Ba3 100.065(13) . 13_455
Se4 In1 Ba3 61.021(16) . 13_455
Se4 In1 Ba3 56.073(16) 2 13_455
Se4 In1 Ba3 153.04(3) 3 13_455
Ba3 In1 Ba3 117.012(8) 14_445 13_455
Ba3 In1 Ba3 117.011(8) 15 13_455
Se5 In1 Ba1 50.829(11) . .
Se4 In1 Ba1 56.208(19) . .
Se4 In1 Ba1 128.13(2) 2 .
Se4 In1 Ba1 119.043(19) 3 .
Ba3 In1 Ba1 149.93(2) 14_445 .
Ba3 In1 Ba1 68.619(9) 15 .
Ba3 In1 Ba1 80.232(10) 13_455 .
Se5 In1 Ba1 50.828(11) . 3
Se4 In1 Ba1 128.13(2) . 3
Se4 In1 Ba1 119.043(19) 2 3
Se4 In1 Ba1 56.215(19) 3 3
Ba3 In1 Ba1 68.621(9) 14_445 3
Ba3 In1 Ba1 80.233(10) 15 3
Ba3 In1 Ba1 149.93(2) 13_455 3
Ba1 In1 Ba1 84.349(17) . 3
Se5 In1 Ba1 50.828(11) . 2
Se4 In1 Ba1 119.040(19) . 2
Se4 In1 Ba1 56.215(19) 2 2
Se4 In1 Ba1 128.13(2) 3 2
Ba3 In1 Ba1 80.232(10) 14_445 2
Ba3 In1 Ba1 149.93(2) 15 2
Ba3 In1 Ba1 68.621(9) 13_455 2
Ba1 In1 Ba1 84.350(17) . 2
Ba1 In1 Ba1 84.349(17) 3 2
In2B In2A Se2 78.10(3) . 2
In2B In2A Se2 78.10(3) . 3
Se2 In2A Se2 115.864(19) 2 3
In2B In2A Se2 78.10(3) . .
Se2 In2A Se2 115.863(19) 2 .
Se2 In2A Se2 115.863(19) 3 .
In2B In2A Se6 180.0 . .
Se2 In2A Se6 101.90(3) 2 .
Se2 In2A Se6 101.90(3) 3 .
Se2 In2A Se6 101.90(3) . .
In2B In2A Ba4 82.234(16) . 14_445
Se2 In2A Ba4 62.047(16) 2 14_445
Se2 In2A Ba4 56.273(16) 3 14_445
Se2 In2A Ba4 160.12(4) . 14_445
Se6 In2A Ba4 97.766(16) . 14_445
In2B In2A Ba4 82.234(16) . 15
Se2 In2A Ba4 160.12(4) 2 15
Se2 In2A Ba4 62.048(16) 3 15
Se2 In2A Ba4 56.273(16) . 15
Se6 In2A Ba4 97.766(16) . 15
Ba4 In2A Ba4 118.205(7) 14_445 15
In2B In2A Ba4 82.234(16) . 13_455
Se2 In2A Ba4 56.273(16) 2 13_455
Se2 In2A Ba4 160.12(4) 3 13_455
Se2 In2A Ba4 62.047(16) . 13_455
Se6 In2A Ba4 97.766(16) . 13_455
Ba4 In2A Ba4 118.204(7) 14_445 13_455
Ba4 In2A Ba4 118.203(7) 15 13_455
In2A In2B Se2 79.9(5) . .
In2A In2B Se2 79.9(5) . 2
Se2 In2B Se2 117.0(3) . 2
In2A In2B Se2 79.9(5) . 3
Se2 In2B Se2 117.0(3) . 3
Se2 In2B Se2 117.0(3) 2 3
In2A In2B Se5 180.0 . .
Se2 In2B Se5 100.1(5) . .
Se2 In2B Se5 100.1(5) 2 .
Se2 In2B Se5 100.1(5) 3 .
In2A In2B Ba4 83.7(3) . 14_445
Se2 In2B Ba4 163.3(9) . 14_445
Se2 In2B Ba4 62.34(7) 2 14_445
Se2 In2B Ba4 56.53(6) 3 14_445
Se5 In2B Ba4 96.3(3) . 14_445
In2A In2B Ba4 83.7(3) . 15
Se2 In2B Ba4 56.53(6) . 15
Se2 In2B Ba4 163.3(9) 2 15
Se2 In2B Ba4 62.34(7) 3 15
Se5 In2B Ba4 96.3(3) . 15
Ba4 In2B Ba4 118.82(13) 14_445 15
In2A In2B Ba4 83.7(3) . 13_455
Se2 In2B Ba4 62.34(7) . 13_455
Se2 In2B Ba4 56.53(6) 2 13_455
Se2 In2B Ba4 163.3(9) 3 13_455
Se5 In2B Ba4 96.3(3) . 13_455
Ba4 In2B Ba4 118.82(13) 14_445 13_455
Ba4 In2B Ba4 118.82(13) 15 13_455
In3B In3A Se3 77.90(3) . 2
In3B In3A Se3 77.90(3) . 3
Se3 In3A Se3 115.73(2) 2 3
In3B In3A Se3 77.90(3) . .
Se3 In3A Se3 115.73(2) 2 .
Se3 In3A Se3 115.73(2) 3 .
In3B In3A Se6 180.0 . .
Se3 In3A Se6 102.10(3) 2 .
Se3 In3A Se6 102.10(3) 3 .
Se3 In3A Se6 102.10(3) . .
In3B In3A Ba1 81.339(17) . 14_445
Se3 In3A Ba1 60.032(16) 2 14_445
Se3 In3A Ba1 57.989(16) 3 14_445
Se3 In3A Ba1 159.21(4) . 14_445
Se6 In3A Ba1 98.661(17) . 14_445
In3B In3A Ba1 81.339(17) . 15
Se3 In3A Ba1 159.21(4) 2 15
Se3 In3A Ba1 60.033(16) 3 15
Se3 In3A Ba1 57.988(16) . 15
Se6 In3A Ba1 98.661(17) . 15
Ba1 In3A Ba1 117.775(9) 14_445 15
In3B In3A Ba1 81.339(17) . 13_455
Se3 In3A Ba1 57.989(16) 2 13_455
Se3 In3A Ba1 159.21(4) 3 13_455
Se3 In3A Ba1 60.032(16) . 13_455
Se6 In3A Ba1 98.661(17) . 13_455
Ba1 In3A Ba1 117.774(9) 14_445 13_455
Ba1 In3A Ba1 117.773(9) 15 13_455
In3A In3B Se3 79.14(14) . 2
In3A In3B Se3 79.14(14) . 3
Se3 In3B Se3 116.54(9) 2 3
In3A In3B Se3 79.14(14) . .
Se3 In3B Se3 116.54(9) 2 .
Se3 In3B Se3 116.54(9) 3 .
In3A In3B Se7 180.0 . .
Se3 In3B Se7 100.86(14) 2 .
Se3 In3B Se7 100.86(14) 3 .
Se3 In3B Se7 100.86(14) . .
In3A In3B Ba1 83.62(9) . 14_445
Se3 In3B Ba1 60.43(2) 2 14_445
Se3 In3B Ba1 58.38(2) 3 14_445
Se3 In3B Ba1 162.7(2) . 14_445
Se7 In3B Ba1 96.38(9) . 14_445
In3A In3B Ba1 83.62(9) . 15
Se3 In3B Ba1 162.7(2) 2 15
Se3 In3B Ba1 60.44(2) 3 15
Se3 In3B Ba1 58.38(2) . 15
Se7 In3B Ba1 96.38(9) . 15
Ba1 In3B Ba1 118.78(4) 14_445 15
In3A In3B Ba1 83.62(9) . 13_455
Se3 In3B Ba1 58.38(2) 2 13_455
Se3 In3B Ba1 162.7(2) 3 13_455
Se3 In3B Ba1 60.43(2) . 13_455
Se7 In3B Ba1 96.38(9) . 13_455
Ba1 In3B Ba1 118.78(4) 14_445 13_455
Ba1 In3B Ba1 118.78(4) 15 13_455
Se7 In4 Se1 106.36(2) . 2
Se7 In4 Se1 106.36(2) . 3
Se1 In4 Se1 112.40(2) 2 3
Se7 In4 Se1 106.36(2) . .
Se1 In4 Se1 112.39(2) 2 .
Se1 In4 Se1 112.39(2) 3 .
Se7 In4 Ba3 51.621(12) . 2
Se1 In4 Ba3 55.456(19) 2 2
Se1 In4 Ba3 130.78(2) 3 2
Se1 In4 Ba3 116.01(2) . 2
Se7 In4 Ba3 51.622(12) . 3
Se1 In4 Ba3 116.01(2) 2 3
Se1 In4 Ba3 55.456(19) 3 3
Se1 In4 Ba3 130.78(2) . 3
Ba3 In4 Ba3 85.515(17) 2 3
Se7 In4 Ba3 51.619(12) . .
Se1 In4 Ba3 130.78(2) 2 .
Se1 In4 Ba3 116.01(2) 3 .
Se1 In4 Ba3 55.464(19) . .
Ba3 In4 Ba3 85.514(17) 2 .
Ba3 In4 Ba3 85.514(17) 3 .
Se7 In4 Ba2 102.469(14) . 14_445
Se1 In4 Ba2 57.404(17) 2 14_445
Se1 In4 Ba2 58.686(18) 3 14_445
Se1 In4 Ba2 151.16(3) . 14_445
Ba3 In4 Ba2 81.803(10) 2 14_445
Ba3 In4 Ba2 69.773(10) 3 14_445
Ba3 In4 Ba2 152.93(2) . 14_445
Se7 In4 Ba2 102.469(14) . 15
Se1 In4 Ba2 151.16(3) 2 15
Se1 In4 Ba2 57.405(17) 3 15
Se1 In4 Ba2 58.684(17) . 15
Ba3 In4 Ba2 152.93(2) 2 15
Ba3 In4 Ba2 81.804(10) 3 15
Ba3 In4 Ba2 69.775(10) . 15
Ba2 In4 Ba2 115.473(10) 14_445 15
Se7 In4 Ba2 102.469(14) . 13_455
Se1 In4 Ba2 58.686(17) 2 13_455
Se1 In4 Ba2 151.16(3) 3 13_455
Se1 In4 Ba2 57.404(18) . 13_455
Ba3 In4 Ba2 69.774(10) 2 13_455
Ba3 In4 Ba2 152.93(2) 3 13_455
Ba3 In4 Ba2 81.805(10) . 13_455
Ba2 In4 Ba2 115.472(10) 14_445 13_455
Ba2 In4 Ba2 115.471(10) 15 13_455
In4 Se1 Ba3 84.32(3) . .
In4 Se1 Ba2 82.78(2) . 13_455
Ba3 Se1 Ba2 102.66(2) . 13_455
In4 Se1 Ba2 116.22(3) . 6_455
Ba3 Se1 Ba2 159.44(3) . 6_455
Ba2 Se1 Ba2 80.209(19) 13_455 6_455
In4 Se1 Ba2 81.635(19) . 15
Ba3 Se1 Ba2 85.077(19) . 15
Ba2 Se1 Ba2 161.81(3) 13_455 15
Ba2 Se1 Ba2 98.38(2) 6_455 15
In4 Se1 Ba2 165.78(3) . 14_455
Ba3 Se1 Ba2 81.839(18) . 14_455
Ba2 Se1 Ba2 97.04(2) 13_455 14_455
Ba2 Se1 Ba2 77.597(18) 6_455 14_455
Ba2 Se1 Ba2 100.37(2) 15 14_455
In2B Se2 In2A 22.0(5) . .
In2B Se2 Ba4 84.01(2) . 15
In2A Se2 Ba4 84.120(19) . 15
In2B Se2 Ba1 89.7(5) . .
In2A Se2 Ba1 111.64(3) . .
Ba4 Se2 Ba1 84.486(18) 15 .
In2B Se2 Ba4 111.5(5) . .
In2A Se2 Ba4 89.79(3) . .
Ba4 Se2 Ba4 82.015(19) 15 .
Ba1 Se2 Ba4 153.30(2) . .
In2B Se2 Ba4 169.6(5) . 14_455
In2A Se2 Ba4 168.27(3) . 14_455
Ba4 Se2 Ba4 95.29(2) 15 14_455
Ba1 Se2 Ba4 79.902(17) . 14_455
Ba4 Se2 Ba4 78.536(18) . 14_455
In2B Se2 Ba4 78.83(3) . 13_455
In2A Se2 Ba4 78.973(18) . 13_455
Ba4 Se2 Ba4 162.63(2) 15 13_455
Ba1 Se2 Ba4 98.007(19) . 13_455
Ba4 Se2 Ba4 101.743(19) . 13_455
Ba4 Se2 Ba4 102.07(2) 14_455 13_455
In3B Se3 In3A 22.96(14) . .
In3B Se3 Ba4 112.46(14) . .
In3A Se3 Ba4 89.80(3) . .
In3B Se3 Ba1 81.072(18) . 15
In3A Se3 Ba1 81.454(18) . 15
Ba4 Se3 Ba1 83.823(18) . 15
In3B Se3 Ba3 89.68(14) . .
In3A Se3 Ba3 112.42(3) . .
Ba4 Se3 Ba3 152.19(2) . .
Ba1 Se3 Ba3 83.279(18) 15 .
In3B Se3 Ba1 79.282(18) . 13_455
In3A Se3 Ba1 79.665(18) . 13_455
Ba4 Se3 Ba1 101.81(2) . 13_455
Ba1 Se3 Ba1 160.25(2) 15 13_455
Ba3 Se3 Ba1 98.60(2) . 13_455
In3B Se3 Ba1 168.01(14) . 14_455
In3A Se3 Ba1 168.30(4) . 14_455
Ba4 Se3 Ba1 79.497(17) . 14_455
Ba1 Se3 Ba1 101.87(2) 15 14_455
Ba3 Se3 Ba1 79.208(16) . 14_455
Ba1 Se3 Ba1 97.79(2) 13_455 14_455
In1 Se4 Ba3 83.766(19) . 15
In1 Se4 Ba1 83.76(3) . .
Ba3 Se4 Ba1 84.872(18) 15 .
In1 Se4 Ba2 115.91(3) . .
Ba3 Se4 Ba2 85.379(19) 15 .
Ba1 Se4 Ba2 156.88(3) . .
In1 Se4 Ba3 79.363(18) . 13_455
Ba3 Se4 Ba3 162.79(2) 15 13_455
Ba1 Se4 Ba3 96.549(19) . 13_455
Ba2 Se4 Ba3 98.93(2) . 13_455
In1 Se4 Ba3 162.29(3) . 14_455
Ba3 Se4 Ba3 98.68(2) 15 14_455
Ba1 Se4 Ba3 79.028(17) . 14_455
Ba2 Se4 Ba3 81.800(17) . 14_455
Ba3 Se4 Ba3 98.42(2) 13_455 14_455
In1 Se5 In2B 180.0 . .
In1 Se5 Ba1 89.11(2) . 2
In2B Se5 Ba1 90.89(2) . 2
In1 Se5 Ba1 89.11(2) . 3
In2B Se5 Ba1 90.89(2) . 3
Ba1 Se5 Ba1 119.976(1) 2 3
In1 Se5 Ba1 89.11(2) . .
In2B Se5 Ba1 90.89(2) . .
Ba1 Se5 Ba1 119.977(1) 2 .
Ba1 Se5 Ba1 119.976(1) 3 .
In3A Se6 In2A 180.0 . .
In3A Se6 Ba4 89.77(2) . .
In2A Se6 Ba4 90.23(2) . .
In3A Se6 Ba4 89.77(2) . 2
In2A Se6 Ba4 90.23(2) . 2
Ba4 Se6 Ba4 119.998(1) . 2
In3A Se6 Ba4 89.77(2) . 3
In2A Se6 Ba4 90.23(2) . 3
Ba4 Se6 Ba4 119.999(1) . 3
Ba4 Se6 Ba4 119.998(1) 2 3
In4 Se7 In3B 180.0 . .
In4 Se7 Ba3 88.29(2) . .
In3B Se7 Ba3 91.71(2) . .
In4 Se7 Ba3 88.29(2) . 2
In3B Se7 Ba3 91.71(2) . 2
Ba3 Se7 Ba3 119.913(3) . 2
In4 Se7 Ba3 88.29(2) . 3
In3B Se7 Ba3 91.71(2) . 3
Ba3 Se7 Ba3 119.912(3) . 3
Ba3 Se7 Ba3 119.911(3) 2 3
Se9 Se8 Ba2 80.83(2) . 5
Se9 Se8 Ba2 80.83(2) . 4_445
Ba2 Se8 Ba2 117.514(13) 5 4_445
Se9 Se8 Ba2 80.83(2) . 6_455
Ba2 Se8 Ba2 117.512(13) 5 6_455
Ba2 Se8 Ba2 117.512(13) 4_445 6_455
Se8 Se9 Ba3 116.01(2) . 17_445
Se8 Se9 Ba3 116.01(2) . 16
Ba3 Se9 Ba3 102.22(3) 17_445 16
Se8 Se9 Ba3 116.01(2) . 18_545
Ba3 Se9 Ba3 102.22(3) 17_445 18_545
Ba3 Se9 Ba3 102.22(3) 16 18_545
Se8 Se9 Ba2 59.290(19) . 5
Ba3 Se9 Ba2 175.24(4) 17_445 5
Ba3 Se9 Ba2 80.087(11) 16 5
Ba3 Se9 Ba2 81.218(11) 18_545 5
Se8 Se9 Ba2 59.290(19) . 4_445
Ba3 Se9 Ba2 81.217(11) 17_445 4_445
Ba3 Se9 Ba2 175.24(4) 16 4_445
Ba3 Se9 Ba2 80.089(11) 18_545 4_445
Ba2 Se9 Ba2 96.25(2) 5 4_445
Se8 Se9 Ba2 59.291(19) . 6_455
Ba3 Se9 Ba2 80.088(11) 17_445 6_455
Ba3 Se9 Ba2 81.219(11) 16 6_455
Ba3 Se9 Ba2 175.24(4) 18_545 6_455
Ba2 Se9 Ba2 96.25(2) 5 6_455
Ba2 Se9 Ba2 96.25(2) 4_445 6_455
Se11 Se10 Ba1 69.37(2) . 5
Se11 Se10 Ba1 69.37(2) . 4_445
Ba1 Se10 Ba1 108.29(2) 5 4_445
Se11 Se10 Ba1 69.37(2) . 6_455
Ba1 Se10 Ba1 108.29(2) 5 6_455
Ba1 Se10 Ba1 108.29(2) 4_445 6_455
Se11 Se10 Ba3 123.676(17) . 17_445
Ba1 Se10 Ba3 166.93(4) 5 17_445
Ba1 Se10 Ba3 78.263(11) 4_445 17_445
Ba1 Se10 Ba3 79.359(11) 6_455 17_445
Se11 Se10 Ba3 123.676(17) . 16
Ba1 Se10 Ba3 79.358(11) 5 16
Ba1 Se10 Ba3 166.93(4) 4_445 16
Ba1 Se10 Ba3 78.265(11) 6_455 16
Ba3 Se10 Ba3 92.23(2) 17_445 16
Se11 Se10 Ba3 123.675(17) . 18_545
Ba1 Se10 Ba3 78.264(11) 5 18_545
Ba1 Se10 Ba3 79.360(11) 4_445 18_545
Ba1 Se10 Ba3 166.93(4) 6_455 18_545
Ba3 Se10 Ba3 92.22(2) 17_445 18_545
Ba3 Se10 Ba3 92.22(2) 16 18_545
Se10 Se11 Ba1 68.18(2) . 5
Se10 Se11 Ba1 68.18(2) . 4_445
Ba1 Se11 Ba1 107.03(2) 5 4_445
Se10 Se11 Ba1 68.18(2) . 6_455
Ba1 Se11 Ba1 107.03(2) 5 6_455
Ba1 Se11 Ba1 107.03(2) 4_445 6_455
Se10 Se11 Ba4 124.089(17) . 17_445
Ba1 Se11 Ba4 167.71(4) 5 17_445
Ba1 Se11 Ba4 79.380(11) 4_445 17_445
Ba1 Se11 Ba4 80.332(10) 6_455 17_445
Se10 Se11 Ba4 124.088(18) . 16
Ba1 Se11 Ba4 80.331(11) 5 16
Ba1 Se11 Ba4 167.71(4) 4_445 16
Ba1 Se11 Ba4 79.381(11) 6_455 16
Ba4 Se11 Ba4 91.65(2) 17_445 16
Se10 Se11 Ba4 124.088(17) . 18_545
Ba1 Se11 Ba4 79.381(10) 5 18_545
Ba1 Se11 Ba4 80.332(10) 4_445 18_545
Ba1 Se11 Ba4 167.71(4) 6_455 18_545
Ba4 Se11 Ba4 91.65(2) 17_445 18_545
Ba4 Se11 Ba4 91.65(2) 16 18_545
Ba4 Se12 Ba4 180.000(12) 17_445 5
Ba4 Se12 Ba4 81.220(9) 17_445 4_445
Ba4 Se12 Ba4 98.780(9) 5 4_445
Ba4 Se12 Ba4 98.780(9) 17_445 16
Ba4 Se12 Ba4 81.220(9) 5 16
Ba4 Se12 Ba4 180.000(12) 4_445 16
Ba4 Se12 Ba4 98.779(9) 17_445 18_545
Ba4 Se12 Ba4 81.221(9) 5 18_545
Ba4 Se12 Ba4 81.222(9) 4_445 18_545
Ba4 Se12 Ba4 98.778(9) 16 18_545
Ba4 Se12 Ba4 81.221(9) 17_445 6_455
Ba4 Se12 Ba4 98.779(9) 5 6_455
Ba4 Se12 Ba4 98.778(9) 4_445 6_455
Ba4 Se12 Ba4 81.222(9) 16 6_455
Ba4 Se12 Ba4 180.000(12) 18_545 6_455
Se14 Se13 Se14 180.0 10 .
Se14 Se13 Ba2 62.205(8) 10 10
Se14 Se13 Ba2 117.795(8) . 10
Se14 Se13 Ba2 62.205(8) 10 11
Se14 Se13 Ba2 117.795(8) . 11
Ba2 Se13 Ba2 100.012(10) 10 11
Se14 Se13 Ba2 117.795(8) 10 2
Se14 Se13 Ba2 62.205(8) . 2
Ba2 Se13 Ba2 79.988(10) 10 2
Ba2 Se13 Ba2 180.00(2) 11 2
Se14 Se13 Ba2 62.205(8) 10 12
Se14 Se13 Ba2 117.795(8) . 12
Ba2 Se13 Ba2 100.011(10) 10 12
Ba2 Se13 Ba2 100.010(10) 11 12
Ba2 Se13 Ba2 79.990(10) 2 12
Se14 Se13 Ba2 117.795(8) 10 3
Se14 Se13 Ba2 62.205(8) . 3
Ba2 Se13 Ba2 79.989(10) 10 3
Ba2 Se13 Ba2 79.990(10) 11 3
Ba2 Se13 Ba2 100.010(10) 2 3
Ba2 Se13 Ba2 180.000(18) 12 3
Se14 Se13 Ba2 117.796(8) 10 .
Se14 Se13 Ba2 62.204(8) . .
Ba2 Se13 Ba2 180.0 10 .
Ba2 Se13 Ba2 79.989(10) 11 .
Ba2 Se13 Ba2 100.011(10) 2 .
Ba2 Se13 Ba2 79.990(10) 12 .
Ba2 Se13 Ba2 100.010(10) 3 .
Se13 Se14 Ba2 82.0(4) . 2
Se13 Se14 Ba2 82.0(4) . .
Ba2 Se14 Ba2 118.11(18) 2 .
Se13 Se14 Ba2 82.0(4) . 3
Ba2 Se14 Ba2 118.11(18) 2 3
Ba2 Se14 Ba2 118.11(18) . 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 Se5 3.0901(5) .
Ba1 Se3 3.3285(8) 14_455
Ba1 Se4 3.3318(8) .
Ba1 Se2 3.3346(8) .
Ba1 Se10 3.3596(6) 7_554
Ba1 Se11 3.3869(6) 7_554
Ba1 Se3 3.4183(8) 13_455
Ba1 Se3 3.6802(8) 15
Ba1 In3B 3.8614(9) 13_455
Ba1 In3A 3.8818(5) 13_455
Ba1 In1 3.9853(7) .
Ba1 Ba3 4.4354(6) 14_455
Ba2 Se14 3.065(3) .
Ba2 Se8 3.1771(5) 7_554
Ba2 Se4 3.3658(8) .
Ba2 Se1 3.4127(9) 13_455
Ba2 Se13 3.4309(5) .
Ba2 Se1 3.4336(9) 8_554
Ba2 Se1 3.4702(9) 14_455
Ba2 Se1 3.6019(9) 15
Ba2 Se9 3.6480(8) 7_554
Ba2 In4 4.0187(6) 13_455
Ba2 Ba2 4.4101(8) 11
Ba2 Ba2 4.4102(7) 12
Ba3 Se7 3.1348(5) .
Ba3 Se1 3.3090(8) .
Ba3 Se4 3.3179(8) 14_455
Ba3 Se3 3.3468(8) .
Ba3 Se9 3.3885(7) 16
Ba3 Se4 3.5382(9) 13_455
Ba3 Se4 3.6297(8) 15
Ba3 Se10 3.6593(8) 16
Ba3 In1 3.9750(5) 13_455
Ba3 In4 3.9972(7) .
Ba3 Ba1 4.4353(6) 15
Ba3 Ba1 4.4870(6) 14_455
Ba4 Se6 3.2119(5) .
Ba4 Se3 3.3138(8) .
Ba4 Se2 3.3309(8) 14_455
Ba4 Se2 3.3352(8) .
Ba4 Se12 3.3603(4) 7_554
Ba4 Se11 3.5568(8) 16
Ba4 Se2 3.5694(8) 15
Ba4 Se2 3.5853(8) 13_455
Ba4 In2B 3.971(3) 13_455
Ba4 In2A 3.9839(5) 13_455
Ba4 Ba4 4.3740(7) 15
Ba4 Ba4 4.3741(7) 14_455
In1 Se5 2.5652(15) .
In1 Se4 2.5790(7) .
In1 Se4 2.5790(7) 2
In1 Se4 2.5790(7) 3
In1 Ba3 3.9750(5) 14_445
In1 Ba3 3.9750(5) 15
In1 Ba3 3.9751(5) 13_455
In1 Ba1 3.9854(7) 3
In1 Ba1 3.9854(7) 2
In2A In2B 0.97(2) .
In2A Se2 2.5532(7) 2
In2A Se2 2.5532(7) 3
In2A Se2 2.5533(7) .
In2A Se6 2.6825(16) .
In2A Ba4 3.9839(5) 14_445
In2A Ba4 3.9839(5) 15
In2A Ba4 3.9839(5) 13_455
In2B Se2 2.538(4) .
In2B Se2 2.538(4) 2
In2B Se2 2.538(4) 3
In2B Se5 2.77(2) .
In2B Ba4 3.971(3) 14_445
In2B Ba4 3.971(3) 15
In2B Ba4 3.971(3) 13_455
In3A In3B 1.014(6) .
In3A Se3 2.5523(7) 2
In3A Se3 2.5523(7) 3
In3A Se3 2.5523(7) .
In3A Se6 2.6809(17) .
In3A Ba1 3.8817(5) 14_445
In3A Ba1 3.8817(5) 15
In3A Ba1 3.8818(5) 13_455
In3B Se3 2.5410(14) 2
In3B Se3 2.5410(14) 3
In3B Se3 2.5411(14) .
In3B Se7 2.689(7) .
In3B Ba1 3.8613(9) 14_445
In3B Ba1 3.8614(9) 15
In3B Ba1 3.8614(9) 13_455
In4 Se7 2.5752(15) .
In4 Se1 2.5935(8) 2
In4 Se1 2.5935(8) 3
In4 Se1 2.5936(8) .
In4 Ba3 3.9971(7) 2
In4 Ba3 3.9971(7) 3
In4 Ba2 4.0186(6) 14_445
In4 Ba2 4.0187(6) 15
In4 Ba2 4.0187(6) 13_455
Se1 Ba2 3.4127(9) 13_455
Se1 Ba2 3.4333(9) 6_455
Se1 Ba2 3.4701(9) 15
Se1 Ba2 3.6019(9) 14_455
Se2 Ba4 3.3309(8) 15
Se2 Ba4 3.5695(8) 14_455
Se2 Ba4 3.5853(8) 13_455
Se3 Ba1 3.3284(8) 15
Se3 Ba1 3.4182(8) 13_455
Se3 Ba1 3.6803(8) 14_455
Se4 Ba3 3.3179(8) 15
Se4 Ba3 3.5382(8) 13_455
Se4 Ba3 3.6298(8) 14_455
Se5 Ba1 3.0901(5) 2
Se5 Ba1 3.0901(5) 3
Se6 Ba4 3.2119(5) 2
Se6 Ba4 3.2119(5) 3
Se7 Ba3 3.1348(5) 2
Se7 Ba3 3.1348(5) 3
Se8 Se9 2.3691(19) .
Se8 Ba2 3.1771(6) 5
Se8 Ba2 3.1771(6) 4_445
Se8 Ba2 3.1772(6) 6_455
Se9 Ba3 3.3882(7) 17_445
Se9 Ba3 3.3883(7) 16
Se9 Ba3 3.3883(7) 18_545
Se9 Ba2 3.6482(8) 5
Se9 Ba2 3.6482(8) 4_445
Se9 Ba2 3.6482(8) 6_455
Se10 Se11 2.4424(17) .
Se10 Ba1 3.3597(6) 5
Se10 Ba1 3.3598(6) 4_445
Se10 Ba1 3.3598(6) 6_455
Se10 Ba3 3.6592(8) 17_445
Se10 Ba3 3.6593(8) 16
Se10 Ba3 3.6593(8) 18_545
Se11 Ba1 3.3869(6) 5
Se11 Ba1 3.3869(7) 4_445
Se11 Ba1 3.3870(6) 6_455
Se11 Ba4 3.5567(8) 17_445
Se11 Ba4 3.5567(8) 16
Se11 Ba4 3.5568(8) 18_545
Se12 Ba4 3.3603(4) 17_445
Se12 Ba4 3.3603(4) 5
Se12 Ba4 3.3603(5) 4_445
Se12 Ba4 3.3603(5) 16
Se12 Ba4 3.3603(4) 18_545
Se12 Ba4 3.3603(4) 6_455
Se13 Se14 2.02(2) 10
Se13 Se14 2.02(2) .
Se13 Ba2 3.4308(5) 10
Se13 Ba2 3.4308(5) 11
Se13 Ba2 3.4308(5) 2
Se13 Ba2 3.4309(5) 12
Se13 Ba2 3.4309(5) 3
Se14 Ba2 3.065(3) 2
Se14 Ba2 3.065(3) 3
