# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_1
_audit_block_doi                 10.5517/ccdc.csd.cc1p89dn
_database_code_depnum_ccdc_archive 'CCDC 1557111'
_audit_update_record             
;
2017-06-20 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;
_audit_creation_date             2017-01-24
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        Ba9Sn3Te15
_chemical_formula_moiety         '0.5(Ba18 Sn5.85 Te29.96)'
_chemical_formula_sum            'Ba9 Sn2.94 Te15'
_chemical_formula_weight         3498.42
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           188
_space_group_name_H-M_alt        'P -6 c 2'
_space_group_name_Hall           'P -6c 2'
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'

_cell_length_a                   10.2403(10)
_cell_length_b                   10.2403(10)
_cell_length_c                   20.7720(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1886.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            metallic
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   .
_exptl_crystal_density_diffrn    6.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2862
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      299.65
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_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_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_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_coef       .
_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_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.188
_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
_refine_special_details          ?
_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
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 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_
_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
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 ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(18)
2 0.50(18)

