#------------------------------------------------------------------------------
#$Date: 2019-11-24 00:29:48 +0200 (Sun, 24 Nov 2019) $
#$Revision: 235768 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/97/4349725.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_4349725
loop_
_publ_author_name
'Zhang, Jun'
'Su, Rui'
'Wang, Xiancheng'
'Li, Wenmin'
'Zhao, Jianfa'
'Deng, Zheng'
'Zhang, Sijia'
'Feng, Shaomin'
'Liu, Qingqing'
'Zhao, Huaizhou'
'Guan, Pengfei'
'Jin, Changqing'
_publ_section_title
;
 Synthesis, crystal structures, and electronic properties of one
 dimensional Ba9Sn3(Te1−xSex)15 (x = 0--1)
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1337
_journal_paper_doi               10.1039/C7QI00219J
_journal_volume                  4
_journal_year                    2017
_chemical_absolute_configuration rmad
_chemical_formula_moiety         '0.5(Ba18 Sn5.85 Te29.96)'
_chemical_formula_sum            'Ba9 Sn2.94 Te15'
_chemical_formula_weight         3498.42
_chemical_name_systematic        Ba9Sn3Te15
_space_group_crystal_system      hexagonal
_space_group_IT_number           188
_space_group_name_Hall           'P -6c 2'
_space_group_name_H-M_alt        'P -6 c 2'
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc1p89dn
_audit_creation_date             2017-01-24
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2017-06-20 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.2403(10)
_cell_length_b                   10.2403(10)
_cell_length_c                   20.7720(19)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.30
_cell_volume                     1886.4(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      299.65
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.993
_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  0.0714
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24601
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_min         2.297
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.496
_exptl_absorpt_correction_T_max  0.325
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            metallic
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_density_diffrn    6.159
_exptl_crystal_description       needle
_exptl_crystal_F_000             2862
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.376
_refine_diff_density_min         -1.814
_refine_diff_density_rms         0.324
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0143P)²+13.0604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0566
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1424
_reflns_number_total             1495
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7qi00219j2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1886.4(4)
_cod_database_code               4349725
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.50(18) 0.50(18)
2. Uiso/Uaniso restraints and constraints
Te6: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+y, -x, -z+1/2'
'-y, x-y, z'
'x, y, -z+1/2'
'-x+y, -x, z'
'-y, x-y, -z+1/2'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, 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_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 0.37740(9) 0.38762(11) 0.08332(3) 0.0167(2) Uani 1 1 d . . . . .
Ba2 Ba -0.02229(14) 0.36909(12) 0.2500 0.0149(3) Uani 1 2 d S T P A .
Te1 Te -0.00274(15) 0.24970(11) 0.08375(4) 0.01503(18) Uani 1 1 d . . . . .
Te2 Te 0.24470(14) 0.25744(15) 0.2500 0.0129(2) Uani 1 2 d S T P . .
Te3 Te 0.3333 0.6667 0.0000 0.0157(4) Uani 1 6 d S T P . .
Te4 Te 0.3333 0.6667 0.18303(6) 0.0111(3) Uani 1 3 d S T P . .
Te5 Te -0.3333 0.3333 0.15599(8) 0.0182(4) Uani 1 3 d S T P . .
Te6 Te -0.3333 0.3333 0.0081(6) 0.013(2) Uani 0.489(4) 3 d S TU P A 2
Sn1 Sn 0.0000 0.0000 0.0000 0.0193(6) Uani 1 6 d S T P . .
Sn2 Sn 0.0000 0.0000 0.16616(11) 0.0145(5) Uani 0.964(6) 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
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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
Ba1 Ba1 Ba2 110.09(2) 7_665 3_665
Te1 Ba1 Ba1 55.35(2) 3_665 7_665
Te1 Ba1 Ba1 116.47(3) . 7_665
Te1 Ba1 Ba1 56.02(2) 8 7_665
Te1 Ba1 Ba1 115.47(3) 5 7_665
Te1 Ba1 Ba2 112.49(3) 5 3_665
Te1 Ba1 Ba2 165.03(2) 8 3_665
Te1 Ba1 Ba2 54.772(18) 3_665 3_665
Te1 Ba1 Ba2 119.08(3) . 3_665
Te1 Ba1 Te1 74.99(3) . 8
Te1 Ba1 Te1 136.80(5) 5 3_665
Te1 Ba1 Te1 111.26(2) 8 3_665
Te1 Ba1 Te1 142.75(5) . 3_665
Te1 Ba1 Te1 80.45(3) . 5
Te1 Ba1 Te1 73.20(3) 5 8
Te1 Ba1 Te2 74.34(3) 5 .
Te1 Ba1 Te2 73.27(3) . .
Te1 Ba1 Te3 142.00(3) 5 .
Te1 Ba1 Te3 75.95(3) . .
Te1 Ba1 Te4 76.47(3) . .
Te1 Ba1 Te4 131.06(5) 8 .
Te1 Ba1 Te4 138.41(3) 5 .
Te1 Ba1 Te5 142.16(3) . 1_655
Te1 Ba1 Te5 71.93(3) 5 1_655
Te1 Ba1 Te6 72.18(4) 5 1_655
Te1 Ba1 Te6 72.96(4) 5 7_655
Te1 Ba1 Te6 70.06(4) 3_665 7_655
Te1 Ba1 Te6 141.92(12) . 1_655
Te1 Ba1 Te6 138.99(12) . 7_655
Te1 Ba1 Te6 67.82(16) 8 7_655
Te2 Ba1 Ba1 166.43(4) . 7_665
Te2 Ba1 Ba2 56.42(3) . 3_665
Te2 Ba1 Te1 137.54(3) . 8
Te2 Ba1 Te1 111.11(3) . 3_665
Te2 Ba1 Te4 66.12(3) . .
Te2 Ba1 Te6 125.98(16) . 7_655
Te3 Ba1 Ba1 53.663(15) . 7_665
Te3 Ba1 Ba2 104.969(19) . 3_665
Te3 Ba1 Te1 71.80(3) . 3_665
Te3 Ba1 Te1 72.16(3) . 8
Te3 Ba1 Te2 124.83(4) . .
Te3 Ba1 Te4 62.79(3) . .
Te3 Ba1 Te5 140.47(2) . 1_655
Te3 Ba1 Te6 107.25(13) . 7_655
Te3 Ba1 Te6 110.78(14) . 1_655
Te4 Ba1 Ba1 105.75(2) . 7_665
Te4 Ba1 Ba2 54.17(2) . 3_665
Te4 Ba1 Te1 72.55(3) . 3_665
Te4 Ba1 Te6 142.48(6) . 7_655
Te5 Ba1 Ba1 98.81(3) 1_655 7_665
Te5 Ba1 Ba2 53.81(3) 1_655 3_665
Te5 Ba1 Te1 118.98(5) 1_655 8
Te5 Ba1 Te1 68.88(2) 1_655 3_665
Te5 Ba1 Te2 74.68(4) 1_655 .
Te5 Ba1 Te4 107.97(3) 1_655 .
Te5 Ba1 Te6 54.85(17) 1_655 7_655
Te5 Ba1 Te6 50.23(19) 1_655 1_655
Te6 Ba1 Ba1 53.61(13) 7_655 7_665
Te6 Ba1 Ba1 57.14(14) 1_655 7_665
Te6 Ba1 Ba2 95.99(16) 1_655 3_665
Te6 Ba1 Ba2 99.96(15) 7_655 3_665
Te6 Ba1 Te1 72.12(17) 1_655 8
Te6 Ba1 Te1 69.14(4) 1_655 3_665
Te6 Ba1 Te2 121.75(17) 1_655 .
Te6 Ba1 Te4 140.90(7) 1_655 .
Te6 Ba1 Te6 4.6(4) 1_655 7_655
Ba1 Ba2 Ba1 109.51(3) 2_565 5_565
Te1 Ba2 Ba1 164.45(3) 4 5_565
Te1 Ba2 Ba1 164.45(3) . 2_565
Te1 Ba2 Ba1 55.926(18) 4 2_565
Te1 Ba2 Ba1 55.926(18) . 5_565
Te1 Ba2 Te1 137.76(4) . 4
Te1 Ba2 Te2 110.62(2) 4 2_565
Te1 Ba2 Te2 110.62(2) . 2_565
Te2 Ba2 Ba1 111.729(19) . 2_565
Te2 Ba2 Ba1 111.729(19) . 5_565
Te2 Ba2 Ba1 54.780(13) 2_565 5_565
Te2 Ba2 Ba1 54.780(13) 2_565 2_565
Te2 Ba2 Ba1 119.699(15) 3 2_565
Te2 Ba2 Ba1 119.699(15) 3 5_565
Te2 Ba2 Te1 75.26(2) 3 4
Te2 Ba2 Te1 73.02(2) . .
Te2 Ba2 Te1 75.26(2) 3 .
Te2 Ba2 Te1 73.02(2) . 4
Te2 Ba2 Te2 80.94(5) 3 .
Te2 Ba2 Te2 147.08(5) 3 2_565
Te2 Ba2 Te2 131.97(5) . 2_565
Te2 Ba2 Te4 142.34(4) 3 .
Te2 Ba2 Te4 69.66(3) . .
Te2 Ba2 Te4 142.34(4) 3 2_565
Te2 Ba2 Te4 69.66(3) . 2_565
Te2 Ba2 Te5 140.77(3) . 2_455
Te2 Ba2 Te5 140.77(3) . .
Te2 Ba2 Te5 78.57(3) 3 2_455
Te2 Ba2 Te5 78.57(3) 3 .
Te4 Ba2 Ba1 93.43(3) 2_565 5_565
Te4 Ba2 Ba1 93.43(2) . 2_565
Te4 Ba2 Ba1 55.86(2) . 5_565
Te4 Ba2 Ba1 55.86(2) 2_565 2_565
Te4 Ba2 Te1 115.73(4) 2_565 .
Te4 Ba2 Te1 115.73(4) . 4
Te4 Ba2 Te1 74.02(3) 2_565 4
Te4 Ba2 Te1 74.02(3) . .
Te4 Ba2 Te2 66.12(3) . 2_565
Te4 Ba2 Te2 66.12(3) 2_565 2_565
Te4 Ba2 Te4 44.69(4) . 2_565
Te5 Ba2 Ba1 54.06(2) . 5_565
Te5 Ba2 Ba1 54.06(2) 2_455 2_565
Te5 Ba2 Ba1 107.47(3) 2_455 5_565
Te5 Ba2 Ba1 107.48(3) . 2_565
Te5 Ba2 Te1 131.64(4) 2_455 .
Te5 Ba2 Te1 131.64(4) . 4
Te5 Ba2 Te1 69.58(3) . .
Te5 Ba2 Te1 69.58(3) 2_455 4
Te5 Ba2 Te2 73.92(3) 2_455 2_565
Te5 Ba2 Te2 73.92(3) . 2_565
Te5 Ba2 Te4 109.91(3) 2_455 2_565
Te5 Ba2 Te4 138.90(3) . 2_565
Te5 Ba2 Te4 138.90(3) 2_455 .
Te5 Ba2 Te4 109.91(3) . .
Te5 Ba2 Te5 65.80(5) . 2_455
Ba1 Te1 Ba1 95.71(4) 3 8
Ba1 Te1 Ba1 103.20(5) 3 5_565
Ba1 Te1 Ba1 159.55(3) . 3
Ba1 Te1 Ba1 91.35(4) . 8
Ba1 Te1 Ba1 68.63(2) 8 5_565
Ba1 Te1 Ba1 97.25(5) . 5_565
Ba1 Te1 Ba2 96.01(4) . .
Ba1 Te1 Ba2 91.57(4) 3 .
Ba2 Te1 Ba1 69.30(3) . 5_565
Ba2 Te1 Ba1 137.87(3) . 8
Sn1 Te1 Ba1 82.02(3) . .
Sn1 Te1 Ba1 145.71(3) . 5_565
Sn1 Te1 Ba1 80.90(3) . 3
Sn1 Te1 Ba1 77.108(19) . 8
Sn1 Te1 Ba2 144.98(3) . .
Sn2 Te1 Ba1 81.02(3) . 3
Sn2 Te1 Ba1 146.41(4) . 5_565
Sn2 Te1 Ba1 144.79(4) . 8
Sn2 Te1 Ba1 82.15(3) . .
Sn2 Te1 Ba2 77.34(5) . .
Sn2 Te1 Sn1 67.74(4) . .
Ba1 Te2 Ba1 137.51(5) 4 .
Ba1 Te2 Ba2 68.80(2) 4 3_665
Ba1 Te2 Ba2 68.80(2) . 3_665
Ba2 Te2 Ba1 95.13(3) . .
Ba2 Te2 Ba1 92.41(4) 2 4
Ba2 Te2 Ba1 95.13(3) . 4
Ba2 Te2 Ba1 92.41(4) 2 .
Ba2 Te2 Ba2 108.03(5) . 3_665
Ba2 Te2 Ba2 92.91(5) 2 3_665
Ba2 Te2 Ba2 159.06(5) 2 .
Sn2 Te2 Ba1 77.13(4) . .
Sn2 Te2 Ba1 145.28(5) . 4
Sn2 Te2 Ba1 145.28(5) 2 .
Sn2 Te2 Ba1 77.13(4) 2 4
Sn2 Te2 Ba2 81.62(3) 2 2
Sn2 Te2 Ba2 81.06(3) 2 .
Sn2 Te2 Ba2 145.25(4) 2 3_665
Sn2 Te2 Ba2 145.25(4) . 3_665
Sn2 Te2 Ba2 81.06(3) . .
Sn2 Te2 Ba2 81.62(3) . 2
Sn2 Te2 Sn2 68.17(7) 2 .
Ba1 Te3 Ba1 72.68(3) 5_565 8
Ba1 Te3 Ba1 167.39(3) 9_565 .
Ba1 Te3 Ba1 98.334(19) 5_565 3_665
Ba1 Te3 Ba1 91.84(2) 3_665 7_665
Ba1 Te3 Ba1 72.67(3) . 7_665
Ba1 Te3 Ba1 98.333(19) 8 7_665
Ba1 Te3 Ba1 98.334(19) 9_565 8
Ba1 Te3 Ba1 98.334(19) 9_565 7_665
Ba1 Te3 Ba1 167.38(3) 5_565 7_665
Ba1 Te3 Ba1 167.39(3) 8 3_665
Ba1 Te3 Ba1 98.333(19) 5_565 .
Ba1 Te3 Ba1 91.84(2) 9_565 5_565
Ba1 Te3 Ba1 98.333(19) 3_665 .
Ba1 Te3 Ba1 91.84(2) 8 .
Ba1 Te3 Ba1 72.68(3) 9_565 3_665
Ba1 Te4 Ba1 92.22(3) 3_665 .
Ba1 Te4 Ba1 92.22(3) 5_565 3_665
Ba1 Te4 Ba1 92.21(3) 5_565 .
Ba2 Te4 Ba1 69.97(2) 3_665 .
Ba2 Te4 Ba1 161.95(3) 2_565 .
Ba2 Te4 Ba1 161.95(3) . 3_665
Ba2 Te4 Ba1 161.95(3) 3_665 5_565
Ba2 Te4 Ba1 69.97(2) 2_565 3_665
Ba2 Te4 Ba1 91.394(16) 3_665 3_665
Ba2 Te4 Ba1 91.395(16) . .
Ba2 Te4 Ba1 69.97(2) . 5_565
Ba2 Te4 Ba1 91.395(16) 2_565 5_565
Ba2 Te4 Ba2 106.45(2) . 3_665
Ba2 Te4 Ba2 106.45(2) 2_565 3_665
Ba2 Te4 Ba2 106.45(2) 2_565 .
Te4 Te4 Ba1 123.68(2) 2_565 5_565
Te4 Te4 Ba1 123.68(2) 2_565 3_665
Te4 Te4 Ba1 123.68(2) 2_565 .
Te4 Te4 Ba2 67.653(19) 2_565 .
Te4 Te4 Ba2 67.653(19) 2_565 2_565
Te4 Te4 Ba2 67.652(19) 2_565 3_665
Ba1 Te5 Ba1 103.73(3) 3 1_455
Ba1 Te5 Ba1 103.72(3) 3 5_565
Ba1 Te5 Ba1 103.73(3) 5_565 1_455
Ba2 Te5 Ba1 91.335(17) 3_565 5_565
Ba2 Te5 Ba1 164.94(3) 2_455 5_565
Ba2 Te5 Ba1 164.94(3) . 1_455
Ba2 Te5 Ba1 91.334(17) 2_455 1_455
Ba2 Te5 Ba1 72.12(3) 3_565 1_455
Ba2 Te5 Ba1 72.12(3) . 5_565
Ba2 Te5 Ba1 72.12(3) 2_455 3
Ba2 Te5 Ba1 164.94(3) 3_565 3
Ba2 Te5 Ba1 91.334(17) . 3
Ba2 Te5 Ba2 93.29(3) . 2_455
Ba2 Te5 Ba2 93.29(3) 2_455 3_565
Ba2 Te5 Ba2 93.29(3) . 3_565
Te6 Te5 Ba1 65.26(3) . 1_455
Te6 Te5 Ba1 65.26(3) . 5_565
Te6 Te5 Ba1 65.26(3) . 3
Te6 Te5 Ba2 122.90(2) . 3_565
Te6 Te5 Ba2 122.90(2) . .
Te6 Te5 Ba2 122.90(2) . 2_455
Ba1 Te6 Ba1 69.25(4) 1_455 7_565
Ba1 Te6 Ba1 69.25(4) 5_565 8
Ba1 Te6 Ba1 92.23(3) 3 8
Ba1 Te6 Ba1 97.0(2) 9_455 7_565
Ba1 Te6 Ba1 164.37(11) 5_565 9_455
Ba1 Te6 Ba1 92.23(3) 5_565 7_565
Ba1 Te6 Ba1 97.0(2) 8 9_455
Ba1 Te6 Ba1 102.8(2) 3 1_455
Ba1 Te6 Ba1 164.37(11) 3 7_565
Ba1 Te6 Ba1 164.37(11) 1_455 8
Ba1 Te6 Ba1 102.8(2) 3 5_565
Ba1 Te6 Ba1 69.25(4) 3 9_455
Ba1 Te6 Ba1 92.23(3) 1_455 9_455
Ba1 Te6 Ba1 97.0(2) 8 7_565
Ba1 Te6 Ba1 102.8(2) 5_565 1_455
Te5 Te6 Ba1 120.11(17) . 7_565
Te5 Te6 Ba1 120.11(17) . 8
Te5 Te6 Ba1 120.11(17) . 9_455
Te5 Te6 Ba1 64.51(19) . 5_565
Te5 Te6 Ba1 64.51(19) . 1_455
Te5 Te6 Ba1 64.51(19) . 3
Te1 Sn1 Te1 91.66(2) 9 7
Te1 Sn1 Te1 179.10(5) 9 .
Te1 Sn1 Te1 88.99(4) 7 3
Te1 Sn1 Te1 179.10(5) 8 3
Te1 Sn1 Te1 91.66(2) 5 .
Te1 Sn1 Te1 91.66(2) 3 .
Te1 Sn1 Te1 88.99(4) 8 .
Te1 Sn1 Te1 88.99(4) 9 5
Te1 Sn1 Te1 87.70(4) 5 8
Te1 Sn1 Te1 87.70(4) 7 .
Te1 Sn1 Te1 87.70(4) 9 3
Te1 Sn1 Te1 179.10(5) 7 5
Te1 Sn1 Te1 91.66(2) 9 8
Te1 Sn1 Te1 91.66(2) 5 3
Te1 Sn1 Te1 91.66(2) 7 8
Te1 Sn2 Te1 92.25(5) . 3
Te1 Sn2 Te1 92.25(5) . 5
Te1 Sn2 Te1 92.25(5) 3 5
Te1 Sn2 Te2 86.88(4) 5 2
Te1 Sn2 Te2 89.24(3) 3 2
Te1 Sn2 Te2 86.88(4) 3 3
Te1 Sn2 Te2 178.31(5) 3 .
Te1 Sn2 Te2 178.30(5) . 2
Te1 Sn2 Te2 178.30(5) 5 3
Te1 Sn2 Te2 89.24(3) 5 .
Te1 Sn2 Te2 86.88(4) . .
Te1 Sn2 Te2 89.24(3) . 3
Te2 Sn2 Te2 91.65(5) 2 .
Te2 Sn2 Te2 91.65(5) 3 .
Te2 Sn2 Te2 91.65(5) 3 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 Ba1 4.2156(14) 7_665
Ba1 Ba2 4.2395(9) 3_665
Ba1 Te1 3.7540(11) 3_665
Ba1 Te1 3.7239(10) 8
Ba1 Te1 3.4132(16) .
Ba1 Te1 3.4826(16) 5
Ba1 Te2 3.7148(9) .
Ba1 Te3 3.5572(12) .
Ba1 Te4 3.7348(13) .
Ba1 Te5 3.6068(14) 1_655
Ba1 Te6 3.787(7) 7_655
Ba1 Te6 3.629(6) 1_655
Ba2 Ba1 4.2395(9) 2_565
Ba2 Ba1 4.2395(9) 5_565
Ba2 Te1 3.7021(9) .
Ba2 Te1 3.7021(9) 4
Ba2 Te2 3.4163(16) 3
Ba2 Te2 3.4509(19) .
Ba2 Te2 3.7883(18) 2_565
Ba2 Te4 3.6587(12) .
Ba2 Te4 3.6587(12) 2_565
Ba2 Te5 3.5953(15) .
Ba2 Te5 3.5954(15) 2_455
Te1 Ba1 3.7239(10) 8
Te1 Ba1 3.7540(11) 5_565
Te1 Ba1 3.4825(16) 3
Te1 Sn1 3.1044(8) .
Te1 Sn2 3.0889(16) .
Te2 Ba1 3.7148(9) 4
Te2 Ba2 3.7883(18) 3_665
Te2 Ba2 3.4163(16) 2
Te2 Sn2 3.1074(18) 2
Te2 Sn2 3.1074(18) .
Te3 Ba1 3.5572(12) 5_565
Te3 Ba1 3.5572(12) 8
Te3 Ba1 3.5572(12) 7_665
Te3 Ba1 3.5572(12) 3_665
Te3 Ba1 3.5572(12) 9_565
Te4 Ba1 3.7347(13) 5_565
Te4 Ba1 3.7348(13) 3_665
Te4 Ba2 3.6587(12) 3_665
Te4 Ba2 3.6587(12) 2_565
Te4 Te4 2.782(3) 2_565
Te5 Ba1 3.6068(14) 3
Te5 Ba1 3.6068(14) 5_565
Te5 Ba1 3.6067(14) 1_455
Te5 Ba2 3.5953(15) 2_455
Te5 Ba2 3.5953(15) 3_565
Te5 Te6 3.071(13) .
Te6 Ba1 3.629(6) 1_455
Te6 Ba1 3.787(7) 7_565
Te6 Ba1 3.629(6) 3
Te6 Ba1 3.787(7) 9_455
Te6 Ba1 3.787(7) 8
Te6 Ba1 3.629(6) 5_565
Sn1 Te1 3.1044(8) 9
Sn1 Te1 3.1044(8) 7
Sn1 Te1 3.1044(8) 3
Sn1 Te1 3.1044(8) 8
Sn1 Te1 3.1044(8) 5
Sn2 Te1 3.0890(16) 3
Sn2 Te1 3.0890(16) 5
Sn2 Te2 3.1074(18) 3
Sn2 Te2 3.1074(18) 2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(18)
2 0.50(18)
