 
data_a 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Ba5 In4 S7 Te4' 
_chemical_formula_weight          1880.75 
 
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' 
 'In'  'In'  -0.7276   1.3100 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.1246   0.1234 
 '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' 
 
_symmetry_cell_setting            orthorhombic 
_symmetry_space_group_name_H-M    Imm2 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z' 
 '-x, y, z' 
 'x, -y, z' 
 'x+1/2, y+1/2, z+1/2' 
 '-x+1/2, -y+1/2, z+1/2' 
 '-x+1/2, y+1/2, z+1/2' 
 'x+1/2, -y+1/2, z+1/2' 
 
_cell_length_a                    39.110(3) 
_cell_length_b                    4.3763(3) 
_cell_length_c                    7.3452(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      1257.18(17) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     2056 
_cell_measurement_theta_min       2.0829 
_cell_measurement_theta_max       27.5011 
 
_exptl_crystal_description        'Prism' 
_exptl_crystal_colour             'red' 
_exptl_crystal_size_max           0.1800 
_exptl_crystal_size_mid           0.1600  
_exptl_crystal_size_min           0.1500 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     4.968 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1592 
_exptl_absorpt_coefficient_mu     16.407 
_exptl_absorpt_correction_type    'Multi-scan' 
_exptl_absorpt_correction_T_min   0.065 
_exptl_absorpt_correction_T_max   0.085 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   Mercury70 
_diffrn_measurement_method        'CCD_Profile_fitting' 
_diffrn_detector_area_resol_mean  14.6306 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             4880 
_diffrn_reflns_av_R_equivalents   0.0210 
_diffrn_reflns_av_sigmaI/netI     0.0246 
_diffrn_reflns_limit_h_min        -50 
_diffrn_reflns_limit_h_max        46 
_diffrn_reflns_limit_k_min        -5 
_diffrn_reflns_limit_k_max        5 
_diffrn_reflns_limit_l_min        -9 
_diffrn_reflns_limit_l_max        9 
_diffrn_reflns_theta_min          2.08 
_diffrn_reflns_theta_max          27.46 
_reflns_number_total              1655 
_reflns_number_gt                 1597 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0221P)²+3.0549P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none 
_refine_ls_hydrogen_treatment     none 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.02(3) 
_refine_ls_number_reflns          1624 
_refine_ls_number_parameters      63 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0190 
_refine_ls_R_factor_gt            0.0182 
_refine_ls_wR_factor_ref          0.0445 
_refine_ls_wR_factor_gt           0.0442 
_refine_ls_goodness_of_fit_ref    1.096 
_refine_ls_restrained_S_all       1.096 
_refine_ls_shift/su_max           0.002 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Ba1 Ba 1.0000 1.0000 0.84201(12) 0.02296(18) Uani 1 4 d S . . 
Ba2 Ba 0.814858(12) 1.0000 0.49400(8) 0.01526(11) Uani 1 2 d S . . 
Ba3 Ba 0.885904(12) 1.0000 0.99407(8) 0.01395(10) Uani 1 2 d S . . 
In1 In 0.945694(15) 0.5000 0.35576(9) 0.01426(13) Uani 1 2 d S . . 
In2 In 0.801694(14) 0.5000 0.97494(9) 0.01368(13) Uani 1 2 d S . . 
Te1 Te 0.910890(13) 1.0000 0.49740(9) 0.01581(12) Uani 1 2 d S . . 
Te2 Te 0.759461(15) 1.0000 0.91572(10) 0.02001(14) Uani 1 2 d S . . 
S1 S 1.0000 0.5000 0.5256(4) 0.0194(7) Uani 1 4 d S . . 
S2 S 0.94774(4) 0.5000 0.0161(2) 0.0043(3) Uani 1 2 d S . . 
S3 S 0.84641(6) 0.5000 0.7415(3) 0.0135(4) Uani 1 2 d S . . 
S4 S 0.84138(6) 0.5000 1.2277(3) 0.0147(4) Uani 1 2 d S . . 
 
 
_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 S1 3.192(2) . ? 
Ba1 S1 3.192(2) 1_565 ? 
Ba1 S2 3.2557(13) 1_556 ? 
Ba1 S2 3.2557(13) 1_566 ? 
Ba1 S2 3.2559(13) 2_776 ? 
Ba1 S2 3.2559(13) 2_766 ? 
Ba1 Ba1 4.3763(3) 1_565 ? 
Ba1 Ba1 4.3763(3) 1_545 ? 
Ba1 Ba3 4.5998(6) 2_775 ? 
Ba1 Ba3 4.5999(6) . ? 
Ba2 S3 3.1008(17) . ? 
Ba2 S3 3.1008(17) 1_565 ? 
Ba2 S4 3.1127(16) 1_554 ? 
Ba2 S4 3.1127(16) 1_564 ? 
Ba2 Te2 3.6834(6) 6_664 ? 
Ba2 Te2 3.6834(6) 6_674 ? 
Ba2 Te1 3.7559(7) . ? 
Ba2 Te2 3.7801(9) . ? 
Ba2 Ba2 4.3763(3) 1_545 ? 
Ba2 Ba2 4.3763(3) 1_565 ? 
Ba2 Ba3 4.6049(8) 1_554 ? 
Ba2 Ba3 4.6057(9) . ? 
Ba3 S3 3.2582(17) 1_565 ? 
Ba3 S3 3.2582(17) . ? 
Ba3 S2 3.2656(13) 1_566 ? 
Ba3 S2 3.2656(13) 1_556 ? 
Ba3 S4 3.2812(17) 1_565 ? 
Ba3 S4 3.2812(17) . ? 
Ba3 Te1 3.7768(9) . ? 
Ba3 Te1 3.8239(9) 1_556 ? 
Ba3 In2 3.9566(6) . ? 
Ba3 In2 3.9566(6) 1_565 ? 
Ba3 Ba3 4.3763(3) 1_565 ? 
Ba3 Ba3 4.3763(3) 1_545 ? 
In1 S1 2.4631(17) . ? 
In1 S2 2.496(2) . ? 
In1 Te1 2.7791(5) . ? 
In1 Te1 2.7791(5) 1_545 ? 
In2 S4 2.420(2) . ? 
In2 S3 2.450(2) . ? 
In2 Te2 2.7759(5) 1_545 ? 
In2 Te2 2.7759(5) . ? 
In2 Ba3 3.9567(6) 1_545 ? 
Te1 In1 2.7790(5) 1_565 ? 
Te1 Ba3 3.8239(9) 1_554 ? 
Te2 In2 2.7758(5) 1_565 ? 
Te2 Ba2 3.6834(6) 6_665 ? 
Te2 Ba2 3.6834(6) 6_675 ? 
S1 In1 2.4631(17) 2_765 ? 
S1 Ba1 3.192(2) 1_545 ? 
S2 Ba1 3.2558(13) 1_554 ? 
S2 Ba1 3.2558(13) 1_544 ? 
S2 Ba3 3.2655(13) 1_544 ? 
S2 Ba3 3.2655(13) 1_554 ? 
S3 Ba2 3.1009(17) 1_545 ? 
S3 Ba3 3.2583(17) 1_545 ? 
S4 Ba2 3.1126(16) 1_556 ? 
S4 Ba2 3.1126(16) 1_546 ? 
S4 Ba3 3.2813(17) 1_545 ? 
 
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 
S1 Ba1 S1 86.54(8) . 1_565 ? 
S1 Ba1 S2 79.94(4) . 1_556 ? 
S1 Ba1 S2 138.31(4) 1_565 1_556 ? 
S1 Ba1 S2 138.31(4) . 1_566 ? 
S1 Ba1 S2 79.94(4) 1_565 1_566 ? 
S2 Ba1 S2 84.46(4) 1_556 1_566 ? 
S1 Ba1 S2 138.30(3) . 2_776 ? 
S1 Ba1 S2 79.94(4) 1_565 2_776 ? 
S2 Ba1 S2 133.74(7) 1_556 2_776 ? 
S2 Ba1 S2 77.76(5) 1_566 2_776 ? 
S1 Ba1 S2 79.94(4) . 2_766 ? 
S1 Ba1 S2 138.30(4) 1_565 2_766 ? 
S2 Ba1 S2 77.76(5) 1_556 2_766 ? 
S2 Ba1 S2 133.74(7) 1_566 2_766 ? 
S2 Ba1 S2 84.45(4) 2_776 2_766 ? 
S1 Ba1 Ba1 133.27(4) . 1_565 ? 
S1 Ba1 Ba1 46.73(4) 1_565 1_565 ? 
S2 Ba1 Ba1 132.23(2) 1_556 1_565 ? 
S2 Ba1 Ba1 47.77(2) 1_566 1_565 ? 
S2 Ba1 Ba1 47.77(2) 2_776 1_565 ? 
S2 Ba1 Ba1 132.23(2) 2_766 1_565 ? 
S1 Ba1 Ba1 46.73(4) . 1_545 ? 
S1 Ba1 Ba1 133.27(4) 1_565 1_545 ? 
S2 Ba1 Ba1 47.77(2) 1_556 1_545 ? 
S2 Ba1 Ba1 132.23(2) 1_566 1_545 ? 
S2 Ba1 Ba1 132.23(2) 2_776 1_545 ? 
S2 Ba1 Ba1 47.77(2) 2_766 1_545 ? 
Ba1 Ba1 Ba1 180.0 1_565 1_545 ? 
S1 Ba1 Ba3 100.184(11) . 2_775 ? 
S1 Ba1 Ba3 100.184(11) 1_565 2_775 ? 
S2 Ba1 Ba3 120.90(3) 1_556 2_775 ? 
S2 Ba1 Ba3 120.90(3) 1_566 2_775 ? 
S2 Ba1 Ba3 45.22(2) 2_776 2_775 ? 
S2 Ba1 Ba3 45.22(2) 2_766 2_775 ? 
Ba1 Ba1 Ba3 90.0 1_565 2_775 ? 
Ba1 Ba1 Ba3 90.0 1_545 2_775 ? 
S1 Ba1 Ba3 100.183(11) . . ? 
S1 Ba1 Ba3 100.183(11) 1_565 . ? 
S2 Ba1 Ba3 45.23(2) 1_556 . ? 
S2 Ba1 Ba3 45.23(2) 1_566 . ? 
S2 Ba1 Ba3 120.90(3) 2_776 . ? 
S2 Ba1 Ba3 120.90(3) 2_766 . ? 
Ba1 Ba1 Ba3 90.0 1_565 . ? 
Ba1 Ba1 Ba3 90.0 1_545 . ? 
Ba3 Ba1 Ba3 151.89(3) 2_775 . ? 
S3 Ba2 S3 89.77(6) . 1_565 ? 
S3 Ba2 S4 74.91(4) . 1_554 ? 
S3 Ba2 S4 137.03(5) 1_565 1_554 ? 
S3 Ba2 S4 137.03(5) . 1_564 ? 
S3 Ba2 S4 74.91(4) 1_565 1_564 ? 
S4 Ba2 S4 89.33(6) 1_554 1_564 ? 
S3 Ba2 Te2 89.22(4) . 6_664 ? 
S3 Ba2 Te2 145.57(5) 1_565 6_664 ? 
S4 Ba2 Te2 75.36(4) 1_554 6_664 ? 
S4 Ba2 Te2 125.63(4) 1_564 6_664 ? 
S3 Ba2 Te2 145.57(5) . 6_674 ? 
S3 Ba2 Te2 89.22(4) 1_565 6_674 ? 
S4 Ba2 Te2 125.63(4) 1_554 6_674 ? 
S4 Ba2 Te2 75.36(4) 1_564 6_674 ? 
Te2 Ba2 Te2 72.891(14) 6_664 6_674 ? 
S3 Ba2 Te1 66.30(4) . . ? 
S3 Ba2 Te1 66.30(4) 1_565 . ? 
S4 Ba2 Te1 70.79(4) 1_554 . ? 
S4 Ba2 Te1 70.79(4) 1_564 . ? 
Te2 Ba2 Te1 142.200(9) 6_664 . ? 
Te2 Ba2 Te1 142.200(9) 6_674 . ? 
S3 Ba2 Te2 75.39(4) . . ? 
S3 Ba2 Te2 75.39(4) 1_565 . ? 
S4 Ba2 Te2 134.90(3) 1_554 . ? 
S4 Ba2 Te2 134.90(3) 1_564 . ? 
Te2 Ba2 Te2 71.072(11) 6_664 . ? 
Te2 Ba2 Te2 71.072(11) 6_674 . ? 
Te1 Ba2 Te2 124.59(2) . . ? 
S3 Ba2 Ba2 45.12(3) . 1_545 ? 
S3 Ba2 Ba2 134.88(3) 1_565 1_545 ? 
S4 Ba2 Ba2 45.33(3) 1_554 1_545 ? 
S4 Ba2 Ba2 134.67(3) 1_564 1_545 ? 
Te2 Ba2 Ba2 53.554(7) 6_664 1_545 ? 
Te2 Ba2 Ba2 126.445(8) 6_674 1_545 ? 
Te1 Ba2 Ba2 90.000(1) . 1_545 ? 
Te2 Ba2 Ba2 90.0 . 1_545 ? 
S3 Ba2 Ba2 134.88(3) . 1_565 ? 
S3 Ba2 Ba2 45.12(3) 1_565 1_565 ? 
S4 Ba2 Ba2 134.67(3) 1_554 1_565 ? 
S4 Ba2 Ba2 45.33(3) 1_564 1_565 ? 
Te2 Ba2 Ba2 126.445(7) 6_664 1_565 ? 
Te2 Ba2 Ba2 53.554(7) 6_674 1_565 ? 
Te1 Ba2 Ba2 90.0 . 1_565 ? 
Te2 Ba2 Ba2 90.0 . 1_565 ? 
Ba2 Ba2 Ba2 180.0 1_545 1_565 ? 
S3 Ba2 Ba3 103.14(4) . 1_554 ? 
S3 Ba2 Ba3 103.14(4) 1_565 1_554 ? 
S4 Ba2 Ba3 45.40(3) 1_554 1_554 ? 
S4 Ba2 Ba3 45.40(3) 1_564 1_554 ? 
Te2 Ba2 Ba3 110.592(17) 6_664 1_554 ? 
Te2 Ba2 Ba3 110.592(17) 6_674 1_554 ? 
Te1 Ba2 Ba3 53.265(14) . 1_554 ? 
Te2 Ba2 Ba3 177.854(19) . 1_554 ? 
Ba2 Ba2 Ba3 90.0 1_545 1_554 ? 
Ba2 Ba2 Ba3 90.0 1_565 1_554 ? 
S3 Ba2 Ba3 44.96(3) . . ? 
S3 Ba2 Ba3 44.96(3) 1_565 . ? 
S4 Ba2 Ba3 107.46(4) 1_554 . ? 
S4 Ba2 Ba3 107.46(4) 1_564 . ? 
Te2 Ba2 Ba3 126.910(15) 6_664 . ? 
Te2 Ba2 Ba3 126.910(15) 6_674 . ? 
Te1 Ba2 Ba3 52.513(14) . . ? 
Te2 Ba2 Ba3 72.076(16) . . ? 
Ba2 Ba2 Ba3 90.000(1) 1_545 . ? 
Ba2 Ba2 Ba3 90.0 1_565 . ? 
Ba3 Ba2 Ba3 105.778(14) 1_554 . ? 
S3 Ba3 S3 84.38(6) 1_565 . ? 
S3 Ba3 S2 85.95(4) 1_565 1_566 ? 
S3 Ba3 S2 146.03(6) . 1_566 ? 
S3 Ba3 S2 146.03(6) 1_565 1_556 ? 
S3 Ba3 S2 85.95(4) . 1_556 ? 
S2 Ba3 S2 84.14(4) 1_566 1_556 ? 
S3 Ba3 S4 66.32(5) 1_565 1_565 ? 
S3 Ba3 S4 119.62(5) . 1_565 ? 
S2 Ba3 S4 85.43(4) 1_566 1_565 ? 
S2 Ba3 S4 144.49(6) 1_556 1_565 ? 
S3 Ba3 S4 119.61(5) 1_565 . ? 
S3 Ba3 S4 66.32(5) . . ? 
S2 Ba3 S4 144.49(6) 1_566 . ? 
S2 Ba3 S4 85.43(4) 1_556 . ? 
S4 Ba3 S4 83.65(5) 1_565 . ? 
S3 Ba3 Te1 64.70(4) 1_565 . ? 
S3 Ba3 Te1 64.70(4) . . ? 
S2 Ba3 Te1 81.74(3) 1_566 . ? 
S2 Ba3 Te1 81.74(3) 1_556 . ? 
S4 Ba3 Te1 129.98(3) 1_565 . ? 
S4 Ba3 Te1 129.98(3) . . ? 
S3 Ba3 Te1 132.20(3) 1_565 1_556 ? 
S3 Ba3 Te1 132.20(3) . 1_556 ? 
S2 Ba3 Te1 76.28(3) 1_566 1_556 ? 
S2 Ba3 Te1 76.28(3) 1_556 1_556 ? 
S4 Ba3 Te1 68.28(4) 1_565 1_556 ? 
S4 Ba3 Te1 68.28(4) . 1_556 ? 
Te1 Ba3 Te1 150.20(2) . 1_556 ? 
S3 Ba3 In2 87.51(4) 1_565 . ? 
S3 Ba3 In2 38.17(4) . . ? 
S2 Ba3 In2 171.43(2) 1_566 . ? 
S2 Ba3 In2 104.34(2) 1_556 . ? 
S4 Ba3 In2 86.88(3) 1_565 . ? 
S4 Ba3 In2 37.63(4) . . ? 
Te1 Ba3 In2 100.431(17) . . ? 
Te1 Ba3 In2 104.302(17) 1_556 . ? 
S3 Ba3 In2 38.17(4) 1_565 1_565 ? 
S3 Ba3 In2 87.51(4) . 1_565 ? 
S2 Ba3 In2 104.34(2) 1_566 1_565 ? 
S2 Ba3 In2 171.43(2) 1_556 1_565 ? 
S4 Ba3 In2 37.63(4) 1_565 1_565 ? 
S4 Ba3 In2 86.88(3) . 1_565 ? 
Te1 Ba3 In2 100.431(17) . 1_565 ? 
Te1 Ba3 In2 104.303(17) 1_556 1_565 ? 
In2 Ba3 In2 67.151(13) . 1_565 ? 
S3 Ba3 Ba3 47.81(3) 1_565 1_565 ? 
S3 Ba3 Ba3 132.19(3) . 1_565 ? 
S2 Ba3 Ba3 47.93(2) 1_566 1_565 ? 
S2 Ba3 Ba3 132.07(2) 1_556 1_565 ? 
S4 Ba3 Ba3 48.17(3) 1_565 1_565 ? 
S4 Ba3 Ba3 131.83(3) . 1_565 ? 
Te1 Ba3 Ba3 90.0 . 1_565 ? 
Te1 Ba3 Ba3 90.0 1_556 1_565 ? 
In2 Ba3 Ba3 123.577(7) . 1_565 ? 
In2 Ba3 Ba3 56.426(6) 1_565 1_565 ? 
S3 Ba3 Ba3 132.19(3) 1_565 1_545 ? 
S3 Ba3 Ba3 47.81(3) . 1_545 ? 
S2 Ba3 Ba3 132.07(2) 1_566 1_545 ? 
S2 Ba3 Ba3 47.93(2) 1_556 1_545 ? 
S4 Ba3 Ba3 131.83(3) 1_565 1_545 ? 
S4 Ba3 Ba3 48.17(3) . 1_545 ? 
Te1 Ba3 Ba3 90.0 . 1_545 ? 
Te1 Ba3 Ba3 90.0 1_556 1_545 ? 
In2 Ba3 Ba3 56.425(6) . 1_545 ? 
In2 Ba3 Ba3 123.576(6) 1_565 1_545 ? 
Ba3 Ba3 Ba3 179.998(1) 1_565 1_545 ? 
S1 In1 S2 118.58(8) . . ? 
S1 In1 Te1 103.46(4) . . ? 
S2 In1 Te1 112.95(3) . . ? 
S1 In1 Te1 103.46(4) . 1_545 ? 
S2 In1 Te1 112.95(3) . 1_545 ? 
Te1 In1 Te1 103.88(3) . 1_545 ? 
S4 In2 S3 94.55(7) . . ? 
S4 In2 Te2 120.12(3) . 1_545 ? 
S3 In2 Te2 108.37(4) . 1_545 ? 
S4 In2 Te2 120.12(3) . . ? 
S3 In2 Te2 108.37(4) . . ? 
Te2 In2 Te2 104.05(3) 1_545 . ? 
S4 In2 Ba3 55.87(4) . . ? 
S3 In2 Ba3 55.29(4) . . ? 
Te2 In2 Ba3 159.524(19) 1_545 . ? 
Te2 In2 Ba3 93.722(13) . . ? 
S4 In2 Ba3 55.87(4) . 1_545 ? 
S3 In2 Ba3 55.29(4) . 1_545 ? 
Te2 In2 Ba3 93.723(13) 1_545 1_545 ? 
Te2 In2 Ba3 159.523(19) . 1_545 ? 
Ba3 In2 Ba3 67.151(12) . 1_545 ? 
In1 Te1 In1 103.88(3) 1_565 . ? 
In1 Te1 Ba2 119.162(18) 1_565 . ? 
In1 Te1 Ba2 119.164(18) . . ? 
In1 Te1 Ba3 119.231(19) 1_565 . ? 
In1 Te1 Ba3 119.231(19) . . ? 
Ba2 Te1 Ba3 75.386(16) . . ? 
In1 Te1 Ba3 76.30(2) 1_565 1_554 ? 
In1 Te1 Ba3 76.30(2) . 1_554 ? 
Ba2 Te1 Ba3 74.815(16) . 1_554 ? 
Ba3 Te1 Ba3 150.20(2) . 1_554 ? 
In2 Te2 In2 104.05(3) 1_565 . ? 
In2 Te2 Ba2 155.98(2) 1_565 6_665 ? 
In2 Te2 Ba2 88.671(13) . 6_665 ? 
In2 Te2 Ba2 88.670(13) 1_565 6_675 ? 
In2 Te2 Ba2 155.98(2) . 6_675 ? 
Ba2 Te2 Ba2 72.892(15) 6_665 6_675 ? 
In2 Te2 Ba2 77.724(19) 1_565 . ? 
In2 Te2 Ba2 77.724(19) . . ? 
Ba2 Te2 Ba2 125.464(19) 6_665 . ? 
Ba2 Te2 Ba2 125.464(19) 6_675 . ? 
In1 S1 In1 119.15(13) . 2_765 ? 
In1 S1 Ba1 111.64(3) . . ? 
In1 S1 Ba1 111.64(3) 2_765 . ? 
In1 S1 Ba1 111.64(3) . 1_545 ? 
In1 S1 Ba1 111.64(3) 2_765 1_545 ? 
Ba1 S1 Ba1 86.54(8) . 1_545 ? 
In1 S2 Ba1 114.38(5) . 1_554 ? 
In1 S2 Ba1 114.38(5) . 1_544 ? 
Ba1 S2 Ba1 84.46(4) 1_554 1_544 ? 
In1 S2 Ba3 91.48(5) . 1_544 ? 
Ba1 S2 Ba3 153.61(7) 1_554 1_544 ? 
Ba1 S2 Ba3 89.717(17) 1_544 1_544 ? 
In1 S2 Ba3 91.48(5) . 1_554 ? 
Ba1 S2 Ba3 89.717(17) 1_554 1_554 ? 
Ba1 S2 Ba3 153.61(7) 1_544 1_554 ? 
Ba3 S2 Ba3 84.15(4) 1_544 1_554 ? 
In2 S3 Ba2 97.25(6) . . ? 
In2 S3 Ba2 97.25(6) . 1_545 ? 
Ba2 S3 Ba2 89.77(6) . 1_545 ? 
In2 S3 Ba3 86.55(6) . . ? 
Ba2 S3 Ba3 92.784(13) . . ? 
Ba2 S3 Ba3 175.13(8) 1_545 . ? 
In2 S3 Ba3 86.55(6) . 1_545 ? 
Ba2 S3 Ba3 175.13(8) . 1_545 ? 
Ba2 S3 Ba3 92.785(12) 1_545 1_545 ? 
Ba3 S3 Ba3 84.38(5) . 1_545 ? 
In2 S4 Ba2 105.57(6) . 1_556 ? 
In2 S4 Ba2 105.57(6) . 1_546 ? 
Ba2 S4 Ba2 89.33(6) 1_556 1_546 ? 
In2 S4 Ba3 86.50(6) . . ? 
Ba2 S4 Ba3 92.103(15) 1_556 . ? 
Ba2 S4 Ba3 166.98(8) 1_546 . ? 
In2 S4 Ba3 86.51(6) . 1_545 ? 
Ba2 S4 Ba3 166.98(8) 1_556 1_545 ? 
Ba2 S4 Ba3 92.103(15) 1_546 1_545 ? 
Ba3 S4 Ba3 83.65(5) . 1_545 ? 
 
_diffrn_measured_fraction_theta_max    0.996 
_diffrn_reflns_theta_full              27.46 
_diffrn_measured_fraction_theta_full   0.996 
_refine_diff_density_max    1.374 
_refine_diff_density_min   -0.976 
_refine_diff_density_rms    0.181 
