#------------------------------------------------------------------------------
#$Date: 2023-10-05 01:56:17 +0300 (Thu, 05 Oct 2023) $
#$Revision: 286663 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/41/7714118.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_7714118
loop_
_publ_author_name
'Menezes, Luke T.'
'Assoud, Abdeljalil'
'Kleinke, Holger'
_publ_section_title
;
 Phase Width, and Physical Properties of the Barium Tetrel Selenides
 Ba6Si2-xGexSe12 (x = 0, 0.5, 1, and 1.5) with Ultralow Thermal
 Conductivity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02516K
_journal_year                    2023
_chemical_formula_sum            'Ba6 Se12 Si2'
_chemical_formula_weight         1827.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-03 deposited with the CCDC.	2023-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                109.281(3)
_cell_angle_beta                 104.699(3)
_cell_angle_gamma                100.447(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1830(12)
_cell_length_b                   12.2668(16)
_cell_length_c                   12.3522(17)
_cell_measurement_reflns_used    7079
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      29.996
_cell_measurement_theta_min      1.838
_cell_volume                     1215.7(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_number            7079
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.996
_diffrn_reflns_theta_min         1.838
_exptl_absorpt_coefficient_mu    27.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0551 before and 0.0296 after correction.
The Ratio of minimum to maximum transmission is 0.7684.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    4.993
_exptl_crystal_description       Block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.7460
_exptl_transmission_factor_min   0.5166
_refine_diff_density_max         3.739
_refine_diff_density_min         -2.740
_refine_diff_density_rms         0.611
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         7079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0179P)²+196.1533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6006
_reflns_number_total             7079
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02516k2.cif
_cod_data_source_block           Ba6Si2Se12
_cod_database_code               7714118
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.07713(13) 0.36082(10) 0.60275(10) 0.0181(2) Uani 1 1 d . . . . .
Ba2 Ba 0.09028(13) 0.93737(10) 0.17663(10) 0.0178(2) Uani 1 1 d . . . . .
Ba3 Ba 0.28767(15) 0.57805(11) 0.06064(12) 0.0243(3) Uani 1 1 d . . . . .
Ba4 Ba 0.31556(14) 0.36150(11) 0.30239(12) 0.0225(2) Uani 1 1 d . . . . .
Ba5 Ba 0.34148(13) 0.07302(10) 0.59649(10) 0.0170(2) Uani 1 1 d . . . . .
Ba6 Ba 0.65126(13) 0.16125(10) 0.17112(10) 0.0184(2) Uani 1 1 d . . . . .
Si1 Si 0.6109(5) 0.2779(4) 0.5281(4) 0.0115(8) Uani 1 1 d . . . . .
Si2 Si 0.6362(5) 0.7803(4) 0.0424(4) 0.0123(8) Uani 1 1 d . . . . .
Se1 Se 0.0095(2) 0.20011(18) 0.31176(18) 0.0193(4) Uani 1 1 d . . . . .
Se2 Se 0.0112(2) 0.07529(18) 0.42429(18) 0.0202(4) Uani 1 1 d . . . . .
Se3 Se 0.0358(4) 0.3423(3) 0.0307(3) 0.0221(7) Uani 0.644(6) 1 d . . P A 1
Se5 Se 0.0614(4) 0.6076(3) 0.8048(3) 0.0273(8) Uani 0.644(6) 1 d . . P A 1
Se4 Se 0.0458(7) 0.4933(6) 0.1832(6) 0.0265(14) Uani 0.356(6) 1 d . . P A 2
Se14 Se 0.9390(9) 0.2811(6) 0.0829(7) 0.0358(17) Uani 0.356(6) 1 d . . P A 2
Se6 Se 0.2022(2) 0.2644(2) 0.82078(19) 0.0244(4) Uani 1 1 d . . . . .
Se7 Se 0.2334(2) 0.78729(19) 0.35038(19) 0.0219(4) Uani 1 1 d . . . . .
Se8 Se 0.2442(2) 0.08590(19) 0.02163(19) 0.0208(4) Uani 1 1 d . . . . .
Se9 Se 0.2623(2) 0.59510(17) 0.53851(18) 0.0191(4) Uani 1 1 d . . . . .
Se10 Se 0.4506(2) 0.11734(16) 0.35779(16) 0.0174(3) Uani 1 1 d . . . . .
Se11 Se 0.4618(2) 0.36302(17) 0.62892(19) 0.0219(4) Uani 1 1 d . . . . .
Se12 Se 0.4677(2) 0.86868(17) 0.12078(17) 0.0185(4) Uani 1 1 d . . . . .
Se13 Se 0.5102(2) 0.39139(17) 0.12104(17) 0.0197(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
_geom_angle_publ_flag
Se4 Ba1 Se1 149.79(12) 2_566 . ?
Se5 Ba1 Se1 146.82(8) . . ?
Se4 Ba1 Se2 136.40(12) 2_566 . ?
Se5 Ba1 Se2 163.02(8) . . ?
Se1 Ba1 Se2 42.23(5) . . ?
Se4 Ba1 Se6 76.41(13) 2_566 . ?
Se5 Ba1 Se6 90.16(8) . . ?
Se1 Ba1 Se6 122.94(6) . . ?
Se2 Ba1 Se6 82.56(6) . . ?
Se5 Ba1 Se7 86.79(8) . 2_566 ?
Se1 Ba1 Se7 101.57(6) . 2_566 ?
Se2 Ba1 Se7 76.32(6) . 2_566 ?
Se6 Ba1 Se7 70.06(5) . 2_566 ?
Se5 Ba1 Se9 76.16(8) . 2_566 ?
Se1 Ba1 Se9 77.25(5) . 2_566 ?
Se2 Ba1 Se9 98.79(6) . 2_566 ?
Se6 Ba1 Se9 136.91(6) . 2_566 ?
Se7 Ba1 Se9 68.56(5) 2_566 2_566 ?
Se4 Ba1 Se11 126.64(12) 2_566 . ?
Se5 Ba1 Se11 111.34(8) . . ?
Se1 Ba1 Se11 83.11(5) . . ?
Se2 Ba1 Se11 81.36(5) . . ?
Se6 Ba1 Se11 73.59(6) . . ?
Se7 Ba1 Se11 139.24(6) 2_566 . ?
Se9 Ba1 Se11 149.46(6) 2_566 . ?
Se4 Ba1 Se9 101.39(12) 2_566 . ?
Se5 Ba1 Se9 75.17(7) . . ?
Se1 Ba1 Se9 83.13(5) . . ?
Se2 Ba1 Se9 120.98(6) . . ?
Se6 Ba1 Se9 131.10(6) . . ?
Se7 Ba1 Se9 151.09(6) 2_566 . ?
Se9 Ba1 Se9 85.07(5) 2_566 . ?
Se11 Ba1 Se9 69.40(5) . . ?
Se4 Ba1 Ba5 128.15(12) 2_566 . ?
Se5 Ba1 Ba5 137.62(7) . . ?
Se1 Ba1 Ba5 74.21(4) . . ?
Se2 Ba1 Ba5 44.54(4) . . ?
Se6 Ba1 Ba5 51.80(5) . . ?
Se7 Ba1 Ba5 95.01(4) 2_566 . ?
Se9 Ba1 Ba5 143.25(5) 2_566 . ?
Se11 Ba1 Ba5 46.79(4) . . ?
Se9 Ba1 Ba5 113.59(5) . . ?
Se4 Ba1 Ba4 149.23(12) 2_566 . ?
Se5 Ba1 Ba4 123.27(7) . . ?
Se1 Ba1 Ba4 41.77(4) . . ?
Se2 Ba1 Ba4 73.09(4) . . ?
Se6 Ba1 Ba4 124.25(5) . . ?
Se7 Ba1 Ba4 143.34(5) 2_566 . ?
Se9 Ba1 Ba4 96.58(4) 2_566 . ?
Se11 Ba1 Ba4 53.95(4) . . ?
Se9 Ba1 Ba4 48.10(4) . . ?
Ba5 Ba1 Ba4 76.95(3) . . ?
Se2 Ba2 Se8 96.57(6) 1_565 2_565 ?
Se2 Ba2 Se3 133.94(7) 1_565 2_565 ?
Se8 Ba2 Se3 73.47(7) 2_565 2_565 ?
Se2 Ba2 Se6 74.49(6) 1_565 2_566 ?
Se8 Ba2 Se6 70.19(5) 2_565 2_566 ?
Se3 Ba2 Se6 59.70(7) 2_565 2_566 ?
Se2 Ba2 Se14 159.04(13) 1_565 2_665 ?
Se8 Ba2 Se14 75.30(15) 2_565 2_665 ?
Se3 Ba2 Se14 25.42(13) 2_565 2_665 ?
Se6 Ba2 Se14 84.56(13) 2_566 2_665 ?
Se2 Ba2 Se10 80.52(5) 1_565 1_565 ?
Se8 Ba2 Se10 145.31(6) 2_565 1_565 ?
Se3 Ba2 Se10 132.13(7) 2_565 1_565 ?
Se6 Ba2 Se10 139.35(6) 2_566 1_565 ?
Se2 Ba2 Se1 41.52(5) 1_565 1_565 ?
Se8 Ba2 Se1 76.51(5) 2_565 1_565 ?
Se3 Ba2 Se1 148.57(7) 2_565 1_565 ?
Se6 Ba2 Se1 101.29(6) 2_566 1_565 ?
Se10 Ba2 Se1 78.98(5) 1_565 1_565 ?
Se2 Ba2 Se8 123.35(6) 1_565 1_565 ?
Se8 Ba2 Se8 81.90(6) 2_565 1_565 ?
Se3 Ba2 Se8 100.15(7) 2_565 1_565 ?
Se6 Ba2 Se8 148.99(6) 2_566 1_565 ?
Se10 Ba2 Se8 71.60(5) 1_565 1_565 ?
Se1 Ba2 Se8 84.50(6) 1_565 1_565 ?
Se2 Ba2 Se7 80.42(6) 1_565 . ?
Se8 Ba2 Se7 138.73(6) 2_565 . ?
Se3 Ba2 Se7 79.40(7) 2_565 . ?
Se6 Ba2 Se7 69.38(5) 2_566 . ?
Se14 Ba2 Se7 92.93(14) 2_665 . ?
Se10 Ba2 Se7 75.28(5) 1_565 . ?
Se1 Ba2 Se7 119.46(6) 1_565 . ?
Se8 Ba2 Se7 133.93(6) 1_565 . ?
Se2 Ba2 Ba5 43.96(4) 1_565 1_565 ?
Se8 Ba2 Ba5 140.47(5) 2_565 1_565 ?
Se3 Ba2 Ba5 128.33(7) 2_565 1_565 ?
Se6 Ba2 Ba5 92.09(5) 2_566 1_565 ?
Se10 Ba2 Ba5 48.63(4) 1_565 1_565 ?
Se1 Ba2 Ba5 72.69(4) 1_565 1_565 ?
Se8 Ba2 Ba5 118.50(5) 1_565 1_565 ?
Se7 Ba2 Ba5 49.28(4) . 1_565 ?
Se2 Ba2 Ba4 72.85(4) 1_565 1_565 ?
Se8 Ba2 Ba4 96.50(5) 2_565 1_565 ?
Se3 Ba2 Ba4 151.41(7) 2_565 1_565 ?
Se6 Ba2 Ba4 142.87(5) 2_566 1_565 ?
Se10 Ba2 Ba4 49.40(4) 1_565 1_565 ?
Se1 Ba2 Ba4 41.64(4) 1_565 1_565 ?
Se8 Ba2 Ba4 51.43(4) 1_565 1_565 ?
Se7 Ba2 Ba4 121.02(5) . 1_565 ?
Ba5 Ba2 Ba4 76.31(3) 1_565 1_565 ?
Se4 Ba3 Se13 166.95(13) . 2_665 ?
Se3 Ba3 Se13 128.66(8) . 2_665 ?
Se3 Ba3 Se3 82.41(9) . 2_565 ?
Se13 Ba3 Se3 105.91(8) 2_665 2_565 ?
Se4 Ba3 Se12 125.24(13) . . ?
Se3 Ba3 Se12 161.58(8) . . ?
Se13 Ba3 Se12 66.07(5) 2_665 . ?
Se3 Ba3 Se12 82.45(7) 2_565 . ?
Se3 Ba3 Se4 70.31(12) . 2_565 ?
Se13 Ba3 Se4 86.74(11) 2_665 2_565 ?
Se3 Ba3 Se4 36.60(12) 2_565 2_565 ?
Se12 Ba3 Se4 102.77(12) . 2_565 ?
Se3 Ba3 Se14 103.66(14) . 2_665 ?
Se13 Ba3 Se14 82.62(13) 2_665 2_665 ?
Se3 Ba3 Se14 24.80(13) 2_565 2_665 ?
Se12 Ba3 Se14 64.54(12) . 2_665 ?
Se4 Ba3 Se13 92.73(13) . . ?
Se3 Ba3 Se13 75.44(7) . . ?
Se13 Ba3 Se13 85.44(6) 2_665 . ?
Se3 Ba3 Se13 157.52(7) 2_565 . ?
Se12 Ba3 Se13 120.02(6) . . ?
Se4 Ba3 Se13 128.17(12) 2_565 . ?
Se14 Ba3 Se13 163.69(13) 2_665 . ?
Se3 Ba3 Se5 95.31(9) . 1_554 ?
Se13 Ba3 Se5 67.89(7) 2_665 1_554 ?
Se3 Ba3 Se5 40.53(8) 2_565 1_554 ?
Se12 Ba3 Se5 79.80(7) . 1_554 ?
Se13 Ba3 Se5 137.29(8) . 1_554 ?
Se3 Ba3 Se11 95.35(7) . 2_666 ?
Se13 Ba3 Se11 113.56(6) 2_665 2_666 ?
Se3 Ba3 Se11 129.88(7) 2_565 2_666 ?
Se12 Ba3 Se11 86.37(5) . 2_666 ?
Se13 Ba3 Se11 57.40(5) . 2_666 ?
Se5 Ba3 Se11 164.03(7) 1_554 2_666 ?
Se4 Ba3 Si2 156.68(14) . . ?
Se3 Ba3 Si2 161.75(10) . . ?
Se13 Ba3 Si2 36.37(8) 2_665 . ?
Se3 Ba3 Si2 110.01(9) 2_565 . ?
Se12 Ba3 Si2 36.50(8) . . ?
Se4 Ba3 Si2 111.36(13) 2_565 . ?
Se14 Ba3 Si2 86.23(14) 2_665 . ?
Se13 Ba3 Si2 90.73(8) . . ?
Se5 Ba3 Si2 86.76(10) 1_554 . ?
Se11 Ba3 Si2 86.83(8) 2_666 . ?
Se3 Ba3 Se6 55.43(7) . 1_554 ?
Se13 Ba3 Se6 73.59(5) 2_665 1_554 ?
Se3 Ba3 Se6 103.50(7) 2_565 1_554 ?
Se12 Ba3 Se6 139.20(6) . 1_554 ?
Se13 Ba3 Se6 60.46(5) . 1_554 ?
Se5 Ba3 Se6 79.75(7) 1_554 1_554 ?
Se11 Ba3 Se6 116.14(5) 2_666 1_554 ?
Si2 Ba3 Se6 107.45(8) . 1_554 ?
Se1 Ba4 Se13 143.00(7) . . ?
Se1 Ba4 Se11 147.42(6) . 2_666 ?
Se13 Ba4 Se11 62.97(5) . 2_666 ?
Se1 Ba4 Se4 82.08(11) . . ?
Se13 Ba4 Se4 91.33(11) . . ?
Se11 Ba4 Se4 77.23(11) 2_666 . ?
Se1 Ba4 Se5 57.26(7) . 2_566 ?
Se13 Ba4 Se5 109.84(8) . 2_566 ?
Se11 Ba4 Se5 100.53(7) 2_666 2_566 ?
Se1 Ba4 Se14 57.52(12) . 1_455 ?
Se13 Ba4 Se14 95.25(12) . 1_455 ?
Se11 Ba4 Se14 113.92(12) 2_666 1_455 ?
Se5 Ba4 Se14 26.12(12) 2_566 1_455 ?
Se1 Ba4 Se9 83.84(5) . . ?
Se13 Ba4 Se9 127.53(6) . . ?
Se11 Ba4 Se9 65.37(5) 2_666 . ?
Se4 Ba4 Se9 68.84(11) . . ?
Se5 Ba4 Se9 71.19(7) 2_566 . ?
Se14 Ba4 Se9 97.27(12) 1_455 . ?
Se1 Ba4 Se3 81.14(7) . . ?
Se13 Ba4 Se3 73.20(7) . . ?
Se11 Ba4 Se3 95.46(7) 2_666 . ?
Se5 Ba4 Se3 38.96(8) 2_566 . ?
Se9 Ba4 Se3 103.66(7) . . ?
Se1 Ba4 Se10 77.76(5) . . ?
Se13 Ba4 Se10 96.90(6) . . ?
Se11 Ba4 Se10 126.55(6) 2_666 . ?
Se4 Ba4 Se10 155.96(11) . . ?
Se5 Ba4 Se10 132.70(7) 2_566 . ?
Se14 Ba4 Se10 117.02(12) 1_455 . ?
Se9 Ba4 Se10 121.14(5) . . ?
Se3 Ba4 Se10 127.24(7) . . ?
Se1 Ba4 Se9 129.30(6) . 2_666 ?
Se13 Ba4 Se9 72.01(5) . 2_666 ?
Se11 Ba4 Se9 68.06(5) 2_666 2_666 ?
Se5 Ba4 Se9 166.60(7) 2_566 2_666 ?
Se9 Ba4 Se9 96.95(5) . 2_666 ?
Se3 Ba4 Se9 145.20(7) . 2_666 ?
Se10 Ba4 Se9 58.54(5) . 2_666 ?
Se1 Ba4 Se8 82.41(5) . . ?
Se13 Ba4 Se8 62.85(5) . . ?
Se11 Ba4 Se8 125.65(6) 2_666 . ?
Se4 Ba4 Se8 100.03(11) . . ?
Se5 Ba4 Se8 93.51(7) 2_566 . ?
Se14 Ba4 Se8 67.43(12) 1_455 . ?
Se9 Ba4 Se8 163.42(6) . . ?
Se3 Ba4 Se8 65.06(6) . . ?
Se10 Ba4 Se8 64.58(5) . . ?
Se9 Ba4 Se8 98.91(5) 2_666 . ?
Se1 Ba4 Ba6 115.92(5) . . ?
Se13 Ba4 Ba6 49.43(4) . . ?
Se11 Ba4 Ba6 96.35(4) 2_666 . ?
Se4 Ba4 Ba6 136.06(10) . . ?
Se5 Ba4 Ba6 141.01(7) 2_566 . ?
Se14 Ba4 Ba6 115.14(12) 1_455 . ?
Se9 Ba4 Ba6 147.37(5) . . ?
Se3 Ba4 Ba6 104.87(6) . . ?
Se10 Ba4 Ba6 47.48(4) . . ?
Se9 Ba4 Ba6 50.44(4) 2_666 . ?
Se8 Ba4 Ba6 48.77(4) . . ?
Se2 Ba5 Se12 141.35(6) . 2_666 ?
Se2 Ba5 Se2 55.37(6) . 2_556 ?
Se12 Ba5 Se2 99.25(6) 2_666 2_556 ?
Se2 Ba5 Se10 141.31(6) . 2_656 ?
Se12 Ba5 Se10 64.25(5) 2_666 2_656 ?
Se2 Ba5 Se10 100.79(6) 2_556 2_656 ?
Se2 Ba5 Se11 83.48(6) . . ?
Se12 Ba5 Se11 93.90(6) 2_666 . ?
Se2 Ba5 Se11 127.03(6) 2_556 . ?
Se10 Ba5 Se11 130.75(6) 2_656 . ?
Se2 Ba5 Se10 78.76(5) . . ?
Se12 Ba5 Se10 134.18(6) 2_666 . ?
Se2 Ba5 Se10 126.36(6) 2_556 . ?
Se10 Ba5 Se10 99.11(5) 2_656 . ?
Se11 Ba5 Se10 63.96(5) . . ?
Se2 Ba5 Se7 79.29(5) . 1_545 ?
Se12 Ba5 Se7 124.93(6) 2_666 1_545 ?
Se2 Ba5 Se7 73.78(5) 2_556 1_545 ?
Se10 Ba5 Se7 63.84(5) 2_656 1_545 ?
Se11 Ba5 Se7 134.56(6) . 1_545 ?
Se10 Ba5 Se7 71.54(5) . 1_545 ?
Se2 Ba5 Si1 98.78(8) . . ?
Se12 Ba5 Si1 101.91(9) 2_666 . ?
Se2 Ba5 Si1 154.10(9) 2_556 . ?
Se10 Ba5 Si1 101.75(9) 2_656 . ?
Se11 Ba5 Si1 36.95(8) . . ?
Se10 Ba5 Si1 36.70(8) . . ?
Se7 Ba5 Si1 105.28(8) 1_545 . ?
Se2 Ba5 Se6 78.27(5) . . ?
Se12 Ba5 Se6 64.79(5) 2_666 . ?
Se2 Ba5 Se6 69.90(5) 2_556 . ?
Se10 Ba5 Se6 125.53(5) 2_656 . ?
Se11 Ba5 Se6 70.23(5) . . ?
Se10 Ba5 Se6 130.43(5) . . ?
Se7 Ba5 Se6 143.59(6) 1_545 . ?
Si1 Ba5 Se6 106.20(9) . . ?
Se2 Ba5 Se7 133.90(5) . 2_666 ?
Se12 Ba5 Se7 73.72(5) 2_666 2_666 ?
Se2 Ba5 Se7 170.60(6) 2_556 2_666 ?
Se10 Ba5 Se7 70.68(5) 2_656 2_666 ?
Se11 Ba5 Se7 60.67(5) . 2_666 ?
Se10 Ba5 Se7 60.46(5) . 2_666 ?
Se7 Ba5 Se7 104.84(5) 1_545 2_666 ?
Si1 Ba5 Se7 35.27(8) . 2_666 ?
Se6 Ba5 Se7 111.40(6) . 2_666 ?
Se2 Ba5 Ba5 115.81(5) . 2_656 ?
Se12 Ba5 Ba5 102.74(5) 2_666 2_656 ?
Se2 Ba5 Ba5 127.42(6) 2_556 2_656 ?
Se10 Ba5 Ba5 50.96(4) 2_656 2_656 ?
Se11 Ba5 Ba5 98.45(5) . 2_656 ?
Se10 Ba5 Ba5 48.15(4) . 2_656 ?
Se7 Ba5 Ba5 54.44(4) 1_545 2_656 ?
Si1 Ba5 Ba5 61.51(8) . 2_656 ?
Se6 Ba5 Ba5 161.55(6) . 2_656 ?
Se7 Ba5 Ba5 50.40(4) 2_666 2_656 ?
Se2 Ba5 Ba1 45.68(4) . . ?
Se12 Ba5 Ba1 106.38(4) 2_666 . ?
Se2 Ba5 Ba1 78.94(4) 2_556 . ?
Se10 Ba5 Ba1 170.55(5) 2_656 . ?
Se11 Ba5 Ba1 48.17(4) . . ?
Se10 Ba5 Ba1 88.43(4) . . ?
Se7 Ba5 Ba1 124.50(4) 1_545 . ?
Si1 Ba5 Ba1 80.89(8) . . ?
Se6 Ba5 Ba1 45.36(4) . . ?
Se7 Ba5 Ba1 108.79(4) 2_666 . ?
Ba5 Ba5 Ba1 136.27(4) 2_656 . ?
Se1 Ba6 Se12 120.74(6) 1_655 2_665 ?
Se1 Ba6 Se5 58.85(7) 1_655 2_666 ?
Se12 Ba6 Se5 81.65(7) 2_665 2_666 ?
Se1 Ba6 Se14 59.34(15) 1_655 . ?
Se12 Ba6 Se14 65.57(14) 2_665 . ?
Se1 Ba6 Se10 106.11(6) 1_655 . ?
Se12 Ba6 Se10 132.48(6) 2_665 . ?
Se5 Ba6 Se10 134.05(7) 2_666 . ?
Se14 Ba6 Se10 159.41(13) . . ?
Se1 Ba6 Se12 103.92(6) 1_655 1_545 ?
Se12 Ba6 Se12 97.35(5) 2_665 1_545 ?
Se5 Ba6 Se12 157.15(8) 2_666 1_545 ?
Se10 Ba6 Se12 61.80(5) . 1_545 ?
Se1 Ba6 Se13 122.93(6) 1_655 . ?
Se12 Ba6 Se13 64.64(5) 2_665 . ?
Se5 Ba6 Se13 67.32(7) 2_666 . ?
Se14 Ba6 Se13 81.36(14) . . ?
Se10 Ba6 Se13 97.43(5) . . ?
Se12 Ba6 Se13 132.86(6) 1_545 . ?
Se1 Ba6 Se8 173.03(6) 1_655 . ?
Se12 Ba6 Se8 62.86(5) 2_665 . ?
Se5 Ba6 Se8 128.10(8) 2_666 . ?
Se14 Ba6 Se8 126.17(15) . . ?
Se10 Ba6 Se8 69.72(5) . . ?
Se12 Ba6 Se8 69.27(5) 1_545 . ?
Se13 Ba6 Se8 63.74(5) . . ?
Se1 Ba6 Si2 149.15(9) 1_655 2_665 ?
Se12 Ba6 Si2 38.09(8) 2_665 2_665 ?
Se5 Ba6 Si2 91.59(10) 2_666 2_665 ?
Se10 Ba6 Si2 100.98(9) . 2_665 ?
Se12 Ba6 Si2 101.69(9) 1_545 2_665 ?
Se13 Ba6 Si2 37.28(8) . 2_665 ?
Se8 Ba6 Si2 37.36(8) . 2_665 ?
Se1 Ba6 Se9 75.88(5) 1_655 2_666 ?
Se12 Ba6 Se9 134.67(6) 2_665 2_666 ?
Se5 Ba6 Se9 72.43(7) 2_666 2_666 ?
Se10 Ba6 Se9 61.64(5) . 2_666 ?
Se12 Ba6 Se9 120.58(5) 1_545 2_666 ?
Se13 Ba6 Se9 71.16(5) . 2_666 ?
Se8 Ba6 Se9 106.02(6) . 2_666 ?
Si2 Ba6 Se9 105.22(9) 2_665 2_666 ?
Se1 Ba6 Se8 75.03(5) 1_655 2_655 ?
Se12 Ba6 Se8 68.75(5) 2_665 2_655 ?
Se5 Ba6 Se8 98.27(7) 2_666 2_655 ?
Se10 Ba6 Se8 120.73(5) . 2_655 ?
Se12 Ba6 Se8 60.77(5) 1_545 2_655 ?
Se13 Ba6 Se8 132.60(5) . 2_655 ?
Se8 Ba6 Se8 102.04(5) . 2_655 ?
Si2 Ba6 Se8 103.45(9) 2_665 2_655 ?
Se9 Ba6 Se8 150.00(6) 2_666 2_655 ?
Se1 Ba6 Ba6 124.50(6) 1_655 2_655 ?
Se12 Ba6 Ba6 49.52(4) 2_665 2_655 ?
Se5 Ba6 Ba6 126.74(7) 2_666 2_655 ?
Se10 Ba6 Ba6 98.18(5) . 2_655 ?
Se12 Ba6 Ba6 47.84(4) 1_545 2_655 ?
Se13 Ba6 Ba6 101.63(5) . 2_655 ?
Se8 Ba6 Ba6 52.23(4) . 2_655 ?
Si2 Ba6 Ba6 64.36(8) 2_665 2_655 ?
Se9 Ba6 Ba6 156.29(5) 2_666 2_655 ?
Se8 Ba6 Ba6 49.81(4) 2_655 2_655 ?
Se11 Si1 Se7 107.4(2) . 2_666 ?
Se11 Si1 Se10 108.4(2) . . ?
Se7 Si1 Se10 108.9(2) 2_666 . ?
Se11 Si1 Se9 111.2(2) . 2_666 ?
Se7 Si1 Se9 115.4(2) 2_666 2_666 ?
Se10 Si1 Se9 105.4(2) . 2_666 ?
Se11 Si1 Ba5 64.92(12) . . ?
Se7 Si1 Ba5 74.90(13) 2_666 . ?
Se10 Si1 Ba5 68.26(12) . . ?
Se9 Si1 Ba5 169.6(2) 2_666 . ?
Se6 Si2 Se13 109.4(2) 2_666 2_665 ?
Se6 Si2 Se8 115.3(2) 2_666 2_665 ?
Se13 Si2 Se8 109.1(2) 2_665 2_665 ?
Se6 Si2 Se12 111.1(2) 2_666 . ?
Se13 Si2 Se12 107.5(2) 2_665 . ?
Se8 Si2 Se12 104.1(2) 2_665 . ?
Se6 Si2 Ba6 174.9(2) 2_666 2_665 ?
Se13 Si2 Ba6 68.83(13) 2_665 2_665 ?
Se8 Si2 Ba6 69.66(13) 2_665 2_665 ?
Se12 Si2 Ba6 65.69(12) . 2_665 ?
Se6 Si2 Ba3 89.67(15) 2_666 . ?
Se13 Si2 Ba3 60.69(12) 2_665 . ?
Se8 Si2 Ba3 154.97(19) 2_665 . ?
Se12 Si2 Ba3 62.32(12) . . ?
Ba6 Si2 Ba3 85.35(10) 2_665 . ?
Se2 Se1 Ba6 106.46(8) . 1_455 ?
Se2 Se1 Ba4 124.82(9) . . ?
Ba6 Se1 Ba4 128.67(7) 1_455 . ?
Se2 Se1 Ba1 68.93(7) . . ?
Ba6 Se1 Ba1 106.78(6) 1_455 . ?
Ba4 Se1 Ba1 94.44(6) . . ?
Se2 Se1 Ba2 66.69(7) . 1_545 ?
Ba6 Se1 Ba2 106.31(6) 1_455 1_545 ?
Ba4 Se1 Ba2 92.88(6) . 1_545 ?
Ba1 Se1 Ba2 130.24(6) . 1_545 ?
Se1 Se2 Ba5 120.29(8) . . ?
Se1 Se2 Ba2 71.80(7) . 1_545 ?
Ba5 Se2 Ba2 91.07(6) . 1_545 ?
Se1 Se2 Ba1 68.84(7) . . ?
Ba5 Se2 Ba1 89.78(6) . . ?
Ba2 Se2 Ba1 134.60(7) 1_545 . ?
Se1 Se2 Ba5 114.94(8) . 2_556 ?
Ba5 Se2 Ba5 124.63(6) . 2_556 ?
Ba2 Se2 Ba5 109.70(6) 1_545 2_556 ?
Ba1 Se2 Ba5 106.80(6) . 2_556 ?
Se5 Se3 Ba3 108.81(14) 2_566 . ?
Se5 Se3 Ba2 119.66(14) 2_566 2_565 ?
Ba3 Se3 Ba2 131.52(11) . 2_565 ?
Se5 Se3 Ba3 73.05(12) 2_566 2_565 ?
Ba3 Se3 Ba3 97.59(9) . 2_565 ?
Ba2 Se3 Ba3 97.18(9) 2_565 2_565 ?
Se5 Se3 Ba4 69.12(12) 2_566 . ?
Ba3 Se3 Ba4 85.13(8) . . ?
Ba2 Se3 Ba4 110.17(9) 2_565 . ?
Ba3 Se3 Ba4 140.76(10) 2_565 . ?
Se3 Se5 Ba1 136.94(15) 2_566 . ?
Se3 Se5 Ba6 112.79(14) 2_566 2_666 ?
Ba1 Se5 Ba6 107.18(10) . 2_666 ?
Se3 Se5 Ba3 66.42(12) 2_566 1_556 ?
Ba1 Se5 Ba3 96.44(10) . 1_556 ?
Ba6 Se5 Ba3 93.39(9) 2_666 1_556 ?
Se3 Se5 Ba4 71.93(12) 2_566 2_566 ?
Ba1 Se5 Ba4 107.18(10) . 2_566 ?
Ba6 Se5 Ba4 112.26(10) 2_666 2_566 ?
Ba3 Se5 Ba4 137.06(11) 1_556 2_566 ?
Se14 Se4 Ba3 108.0(3) 1_455 . ?
Ba3 Se4 Ba1 133.0(2) . 2_566 ?
Ba3 Se4 Ba3 95.76(16) . 2_565 ?
Ba1 Se4 Ba3 97.82(16) 2_566 2_565 ?
Se14 Se4 Ba4 71.7(3) 1_455 . ?
Ba3 Se4 Ba4 86.98(15) . . ?
Ba1 Se4 Ba4 108.72(18) 2_566 . ?
Ba3 Se4 Ba4 140.7(2) 2_565 . ?
Se4 Se14 Ba6 114.6(3) 1_655 . ?
Ba2 Se14 Ba6 104.69(19) 2_665 . ?
Ba2 Se14 Ba3 94.32(19) 2_665 2_665 ?
Ba6 Se14 Ba3 93.9(2) . 2_665 ?
Ba2 Se14 Ba4 110.3(2) 2_665 1_655 ?
Ba6 Se14 Ba4 111.7(2) . 1_655 ?
Ba3 Se14 Ba4 137.4(2) 2_665 1_655 ?
Si2 Se6 Ba1 160.29(15) 2_666 . ?
Si2 Se6 Ba2 87.31(14) 2_666 2_566 ?
Ba1 Se6 Ba2 110.79(6) . 2_566 ?
Si2 Se6 Ba5 86.03(14) 2_666 . ?
Ba1 Se6 Ba5 82.84(5) . . ?
Ba2 Se6 Ba5 101.49(7) 2_566 . ?
Si2 Se6 Ba3 89.71(14) 2_666 1_556 ?
Ba1 Se6 Ba3 90.15(6) . 1_556 ?
Ba2 Se6 Ba3 112.98(7) 2_566 1_556 ?
Ba5 Se6 Ba3 145.03(7) . 1_556 ?
Si1 Se7 Ba1 88.24(13) 2_666 2_566 ?
Si1 Se7 Ba2 164.67(15) 2_666 . ?
Ba1 Se7 Ba2 106.62(6) 2_566 . ?
Si1 Se7 Ba5 90.01(14) 2_666 1_565 ?
Ba1 Se7 Ba5 100.00(6) 2_566 1_565 ?
Ba2 Se7 Ba5 83.81(5) . 1_565 ?
Si1 Se7 Ba5 69.83(13) 2_666 2_666 ?
Ba1 Se7 Ba5 157.34(6) 2_566 2_666 ?
Ba2 Se7 Ba5 94.98(5) . 2_666 ?
Ba5 Se7 Ba5 75.16(5) 1_565 2_666 ?
Si2 Se8 Ba2 87.05(13) 2_665 2_565 ?
Si2 Se8 Ba2 167.59(15) 2_665 1_545 ?
Ba2 Se8 Ba2 98.10(6) 2_565 1_545 ?
Si2 Se8 Ba6 72.98(13) 2_665 . ?
Ba2 Se8 Ba6 159.48(7) 2_565 . ?
Ba2 Se8 Ba6 102.42(6) 1_545 . ?
Si2 Se8 Ba6 92.54(14) 2_665 2_655 ?
Ba2 Se8 Ba6 98.74(6) 2_565 2_655 ?
Ba2 Se8 Ba6 97.79(6) 1_545 2_655 ?
Ba6 Se8 Ba6 77.96(5) . 2_655 ?
Si2 Se8 Ba4 84.47(13) 2_665 . ?
Ba2 Se8 Ba4 105.77(6) 2_565 . ?
Ba2 Se8 Ba4 83.27(5) 1_545 . ?
Ba6 Se8 Ba4 77.52(5) . . ?
Ba6 Se8 Ba4 155.09(6) 2_655 . ?
Si1 Se9 Ba1 87.58(13) 2_666 2_566 ?
Si1 Se9 Ba1 170.31(15) 2_666 . ?
Ba1 Se9 Ba1 94.93(5) 2_566 . ?
Si1 Se9 Ba4 85.32(13) 2_666 . ?
Ba1 Se9 Ba4 103.75(6) 2_566 . ?
Ba1 Se9 Ba4 84.99(5) . . ?
Si1 Se9 Ba6 91.07(13) 2_666 2_666 ?
Ba1 Se9 Ba6 95.78(6) 2_566 2_666 ?
Ba1 Se9 Ba6 97.98(5) . 2_666 ?
Ba4 Se9 Ba6 159.94(7) . 2_666 ?
Si1 Se9 Ba4 77.12(13) 2_666 2_666 ?
Ba1 Se9 Ba4 162.79(6) 2_566 2_666 ?
Ba1 Se9 Ba4 101.47(5) . 2_666 ?
Ba4 Se9 Ba4 83.05(5) . 2_666 ?
Ba6 Se9 Ba4 76.91(5) 2_666 2_666 ?
Si1 Se10 Ba2 150.36(14) . 1_545 ?
Si1 Se10 Ba5 94.77(14) . 2_656 ?
Ba2 Se10 Ba5 104.50(6) 1_545 2_656 ?
Si1 Se10 Ba6 96.51(13) . . ?
Ba2 Se10 Ba6 106.52(6) 1_545 . ?
Ba5 Se10 Ba6 87.37(5) 2_656 . ?
Si1 Se10 Ba5 75.04(13) . . ?
Ba2 Se10 Ba5 85.88(5) 1_545 . ?
Ba5 Se10 Ba5 80.89(5) 2_656 . ?
Ba6 Se10 Ba5 164.80(7) . . ?
Si1 Se10 Ba4 79.07(13) . . ?
Ba2 Se10 Ba4 86.43(5) 1_545 . ?
Ba5 Se10 Ba4 165.72(7) 2_656 . ?
Ba6 Se10 Ba4 80.62(5) . . ?
Ba5 Se10 Ba4 109.49(5) . . ?
Si1 Se11 Ba4 91.55(14) . 2_666 ?
Si1 Se11 Ba5 78.13(13) . . ?
Ba4 Se11 Ba5 162.74(8) 2_666 . ?
Si1 Se11 Ba1 142.91(15) . . ?
Ba4 Se11 Ba1 110.99(6) 2_666 . ?
Ba5 Se11 Ba1 85.04(5) . . ?
Si1 Se11 Ba3 97.70(14) . 2_666 ?
Ba4 Se11 Ba3 81.76(5) 2_666 2_666 ?
Ba5 Se11 Ba3 85.92(6) . 2_666 ?
Ba1 Se11 Ba3 113.93(6) . 2_666 ?
Si2 Se12 Ba5 95.90(13) . 2_666 ?
Si2 Se12 Ba6 76.22(13) . 2_665 ?
Ba5 Se12 Ba6 167.26(7) 2_666 2_665 ?
Si2 Se12 Ba3 81.18(13) . . ?
Ba5 Se12 Ba3 93.18(6) 2_666 . ?
Ba6 Se12 Ba3 95.42(6) 2_665 . ?
Si2 Se12 Ba6 97.47(14) . 1_565 ?
Ba5 Se12 Ba6 88.58(5) 2_666 1_565 ?
Ba6 Se12 Ba6 82.65(5) 2_665 1_565 ?
Ba3 Se12 Ba6 177.88(7) . 1_565 ?
Si2 Se13 Ba4 97.46(14) 2_665 . ?
Si2 Se13 Ba3 82.94(14) 2_665 2_665 ?
Ba4 Se13 Ba3 179.25(8) . 2_665 ?
Si2 Se13 Ba3 97.94(14) 2_665 . ?
Ba4 Se13 Ba3 86.02(5) . . ?
Ba3 Se13 Ba3 94.55(6) 2_665 . ?
Si2 Se13 Ba6 73.88(13) 2_665 . ?
Ba4 Se13 Ba6 85.04(5) . . ?
Ba3 Se13 Ba6 94.48(6) 2_665 . ?
Ba3 Se13 Ba6 166.96(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 Se4 3.254(6) 2_566 ?
Ba1 Se5 3.281(4) . ?
Ba1 Se1 3.307(2) . ?
Ba1 Se2 3.309(2) . ?
Ba1 Se6 3.316(2) . ?
Ba1 Se7 3.380(2) 2_566 ?
Ba1 Se9 3.395(2) 2_566 ?
Ba1 Se11 3.459(2) . ?
Ba1 Se9 3.493(2) . ?
Ba1 Ba5 4.6244(16) . ?
Ba1 Ba4 4.7639(17) . ?
Ba2 Se2 3.302(2) 1_565 ?
Ba2 Se8 3.304(2) 2_565 ?
Ba2 Se3 3.304(3) 2_565 ?
Ba2 Se6 3.320(2) 2_566 ?
Ba2 Se14 3.341(7) 2_665 ?
Ba2 Se10 3.341(2) 1_565 ?
Ba2 Se1 3.416(2) 1_565 ?
Ba2 Se8 3.425(2) 1_565 ?
Ba2 Se7 3.432(2) . ?
Ba2 Ba5 4.6716(17) 1_565 ?
Ba2 Ba4 4.7843(17) 1_565 ?
Ba3 Se4 3.196(6) . ?
Ba3 Se3 3.207(3) . ?
Ba3 Se13 3.322(2) 2_665 ?
Ba3 Se3 3.337(3) 2_565 ?
Ba3 Se12 3.389(2) . ?
Ba3 Se4 3.438(7) 2_565 ?
Ba3 Se14 3.452(8) 2_665 ?
Ba3 Se13 3.468(2) . ?
Ba3 Se5 3.483(4) 1_554 ?
Ba3 Se11 3.689(3) 2_666 ?
Ba3 Si2 3.782(5) . ?
Ba3 Se6 3.794(3) 1_554 ?
Ba4 Se1 3.183(2) . ?
Ba4 Se13 3.269(2) . ?
Ba4 Se11 3.323(2) 2_666 ?
Ba4 Se4 3.477(7) . ?
Ba4 Se5 3.516(4) 2_566 ?
Ba4 Se14 3.538(8) 1_455 ?
Ba4 Se9 3.559(2) . ?
Ba4 Se3 3.578(4) . ?
Ba4 Se10 3.639(2) . ?
Ba4 Se9 3.724(2) 2_666 ?
Ba4 Se8 3.767(3) . ?
Ba4 Ba6 4.5628(17) . ?
Ba5 Se2 3.244(2) . ?
Ba5 Se12 3.251(2) 2_666 ?
Ba5 Se2 3.316(2) 2_556 ?
Ba5 Se10 3.370(2) 2_656 ?
Ba5 Se11 3.383(2) . ?
Ba5 Se10 3.515(2) . ?
Ba5 Se7 3.561(2) 1_545 ?
Ba5 Si1 3.655(5) . ?
Ba5 Se6 3.663(3) . ?
Ba5 Se7 3.760(2) 2_666 ?
Ba5 Ba5 4.468(2) 2_656 ?
Ba6 Se1 3.170(2) 1_655 ?
Ba6 Se12 3.363(2) 2_665 ?
Ba6 Se5 3.380(4) 2_666 ?
Ba6 Se14 3.382(7) . ?
Ba6 Se10 3.409(2) . ?
Ba6 Se12 3.451(2) 1_545 ?
Ba6 Se13 3.479(2) . ?
Ba6 Se8 3.515(2) . ?
Ba6 Si2 3.584(5) 2_665 ?
Ba6 Se9 3.611(2) 2_666 ?
Ba6 Se8 3.637(2) 2_655 ?
Ba6 Ba6 4.500(2) 2_655 ?
Si1 Se11 2.246(5) . ?
Si1 Se7 2.248(5) 2_666 ?
Si1 Se10 2.261(5) . ?
Si1 Se9 2.266(5) 2_666 ?
Si2 Se6 2.234(5) 2_666 ?
Si2 Se13 2.260(5) 2_665 ?
Si2 Se8 2.274(5) 2_665 ?
Si2 Se12 2.277(5) . ?
Se1 Se2 2.383(3) . ?
Se3 Se5 2.366(5) 2_566 ?
Se4 Se14 2.366(9) 1_455 ?
