#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:42:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180050 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/44/7034476.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_7034476
loop_
_publ_author_name
'Tan, De-Ming'
'Lin, Chen-Sheng'
'Luo, Zhong-Zhen'
'Zhang, Hao'
'Zhang, Wei-Long'
'He, Zhang-Zhen'
'Cheng, Wen-Dan'
_publ_section_title
;
 Synthesis and characterization of a new mid-infrared transparent
 compound: acentric Ba5In4Te4S7.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7673
_journal_page_last               7678
_journal_paper_doi               10.1039/c5dt00228a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'Ba5 In4 S7 Te4'
_chemical_formula_weight         1880.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           44
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2'
_symmetry_space_group_name_H-M   'I m m 2'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   39.110(3)
_cell_length_b                   4.3763(3)
_cell_length_c                   7.3452(6)
_cell_measurement_reflns_used    2056
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5011
_cell_measurement_theta_min      2.0829
_cell_volume                     1257.18(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4880
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    16.407
_exptl_absorpt_correction_T_max  0.085
_exptl_absorpt_correction_T_min  0.065
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.1800
_exptl_crystal_size_mid          0.1600
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         1.374
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1624
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0182
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0221P)²+3.0549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0445
_reflns_number_gt                1597
_reflns_number_total             1655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00228a1.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7034476.cif.
;
_cod_original_sg_symbol_H-M      Imm2
_cod_database_code               7034476
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'
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
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
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'
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
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
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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
