# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ba2Ge2Te5
_database_code_depnum_ccdc_archive 'CCDC 2094438'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2021-07-05 deposited with the CCDC.	2021-09-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba2 Ge2 Te5'
_chemical_formula_weight         1057.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ge Ge 0.1547 1.8001 '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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   13.393(2)
_cell_length_b                   9.1769(15)
_cell_length_c                   9.9500(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1222.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6246
_cell_measurement_theta_min      2.0468
_cell_measurement_theta_max      36.2216

_exptl_crystal_description       Prism
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.746
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0800
_exptl_absorpt_coefficient_mu    22.851
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5226
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            8391
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.691
_diffrn_reflns_theta_max         24.991
_diffrn_reflns_theta_full        24.991
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             2079
_reflns_number_gt                2061
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_max     0.933
_reflns_Friedel_fraction_full    0.933

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0204P)²+9.9806P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0056(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 887 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2079
_refine_ls_number_parameters     83
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0587
_refine_ls_wR_factor_gt          0.0585
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_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_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 0.18113(8) 0.05958(11) 0.93736(11) 0.0144(2) Uani 1 1 d . . . . .
Ba2 Ba 0.16510(8) 0.10321(11) 0.42001(11) 0.0160(3) Uani 1 1 d . . . . .
Ge1 Ge 0.06346(13) 0.52365(19) 0.06408(18) 0.0119(4) Uani 1 1 d . . . . .
Ge2 Ge 0.97779(14) 0.67758(18) 0.23022(18) 0.0122(4) Uani 1 1 d . . . . .
Te1 Te 0.41876(9) 0.19908(11) 0.36425(12) 0.0147(3) Uani 1 1 d . . . . .
Te2 Te 0.44453(9) 0.17790(12) 0.97219(11) 0.0150(3) Uani 1 1 d . . . . .
Te3 Te 0.28855(9) 0.87503(11) 0.65721(12) 0.0140(3) Uani 1 1 d . . . . .
Te4 Te 0.71483(9) 0.15745(11) 0.70246(11) 0.0135(3) Uani 1 1 d . . . . .
Te5 Te 0.49575(9) 0.45412(11) 0.68204(12) 0.0132(3) Uani 1 1 d . . . . .


_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 Te4 3.5228(15) 3_455 ?
Ba1 Te5 3.5321(16) 4_545 ?
Ba1 Te5 3.5543(16) 3_455 ?
Ba1 Te3 3.5648(16) 1_545 ?
Ba1 Te4 3.5869(15) 2_655 ?
Ba1 Te1 3.6419(15) 4_545 ?
Ba1 Te3 3.6511(15) 4_545 ?
Ba1 Te2 3.7073(16) . ?
Ba1 Ge2 3.820(2) 2_665 ?
Ba1 Te2 3.9956(16) 3_455 ?
Ba1 Ba2 4.6702(15) 4_545 ?
Ba1 Ba2 4.8239(17) 1_556 ?
Ba2 Te5 3.4812(15) 4_544 ?
Ba2 Te5 3.4955(16) 3_455 ?
Ba2 Te1 3.5528(16) . ?
Ba2 Te3 3.5621(15) 1_545 ?
Ba2 Te4 3.6046(15) 2_654 ?
Ba2 Te4 3.6285(15) 3_455 ?
Ba2 Te3 3.6668(15) 4_544 ?
Ba2 Te1 3.8058(16) 3_455 ?
Ba2 Ba1 4.6702(15) 4_554 ?
Ba2 Ba1 4.8238(16) 1_554 ?
Ge1 Ge2 2.459(2) 1_455 ?
Ge1 Te1 2.569(2) 4_554 ?
Ge1 Te3 2.578(2) 4_544 ?
Ge1 Te2 2.607(2) 3_454 ?
Ge2 Ge1 2.459(3) 1_655 ?
Ge2 Te4 2.601(2) 4_654 ?
Ge2 Te5 2.6069(19) 4_654 ?
Ge2 Te2 2.623(2) 4_654 ?
Ge2 Ba1 3.820(2) 2_664 ?
Te1 Ge1 2.569(2) 4_545 ?
Te1 Ba1 3.6419(15) 4_554 ?
Te1 Ba2 3.8059(16) 3 ?
Te2 Ge1 2.607(2) 3_556 ?
Te2 Ge2 2.623(2) 4_645 ?
Te2 Ba1 3.9956(16) 3 ?
Te3 Ge1 2.578(2) 4 ?
Te3 Ba2 3.5620(15) 1_565 ?
Te3 Ba1 3.5649(16) 1_565 ?
Te3 Ba1 3.6511(15) 4_554 ?
Te3 Ba2 3.6668(15) 4 ?
Te4 Ge2 2.601(2) 4_645 ?
Te4 Ba1 3.5228(15) 3 ?
Te4 Ba1 3.5869(15) 2_654 ?
Te4 Ba2 3.6047(15) 2_655 ?
Te4 Ba2 3.6284(15) 3 ?
Te5 Ge2 2.6069(19) 4_645 ?
Te5 Ba2 3.4812(15) 4 ?
Te5 Ba2 3.4955(16) 3 ?
Te5 Ba1 3.5320(16) 4_554 ?
Te5 Ba1 3.5544(16) 3 ?

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
Te4 Ba1 Te5 138.18(4) 3_455 4_545 ?
Te4 Ba1 Te5 68.98(3) 3_455 3_455 ?
Te5 Ba1 Te5 90.83(3) 4_545 3_455 ?
Te4 Ba1 Te3 77.27(3) 3_455 1_545 ?
Te5 Ba1 Te3 132.80(4) 4_545 1_545 ?
Te5 Ba1 Te3 72.92(3) 3_455 1_545 ?
Te4 Ba1 Te4 147.93(3) 3_455 2_655 ?
Te5 Ba1 Te4 66.52(3) 4_545 2_655 ?
Te5 Ba1 Te4 141.02(4) 3_455 2_655 ?
Te3 Ba1 Te4 98.89(4) 1_545 2_655 ?
Te4 Ba1 Te1 125.74(4) 3_455 4_545 ?
Te5 Ba1 Te1 69.05(3) 4_545 4_545 ?
Te5 Ba1 Te1 64.44(3) 3_455 4_545 ?
Te3 Ba1 Te1 63.93(3) 1_545 4_545 ?
Te4 Ba1 Te1 77.60(3) 2_655 4_545 ?
Te4 Ba1 Te3 78.39(3) 3_455 4_545 ?
Te5 Ba1 Te3 83.04(3) 4_545 4_545 ?
Te5 Ba1 Te3 122.27(4) 3_455 4_545 ?
Te3 Ba1 Te3 143.16(4) 1_545 4_545 ?
Te4 Ba1 Te3 87.50(4) 2_655 4_545 ?
Te1 Ba1 Te3 151.74(4) 4_545 4_545 ?
Te4 Ba1 Te2 73.99(3) 3_455 . ?
Te5 Ba1 Te2 130.84(4) 4_545 . ?
Te5 Ba1 Te2 137.89(4) 3_455 . ?
Te3 Ba1 Te2 80.11(3) 1_545 . ?
Te4 Ba1 Te2 73.99(3) 2_655 . ?
Te1 Ba1 Te2 129.37(4) 4_545 . ?
Te3 Ba1 Te2 66.79(3) 4_545 . ?
Te4 Ba1 Ge2 41.24(4) 3_455 2_665 ?
Te5 Ba1 Ge2 99.86(4) 4_545 2_665 ?
Te5 Ba1 Ge2 41.20(3) 3_455 2_665 ?
Te3 Ba1 Ge2 95.91(4) 1_545 2_665 ?
Te4 Ba1 Ge2 164.51(5) 2_655 2_665 ?
Te1 Ba1 Ge2 105.14(4) 4_545 2_665 ?
Te3 Ba1 Ge2 83.37(4) 4_545 2_665 ?
Te2 Ba1 Ge2 113.30(4) . 2_665 ?
Te4 Ba1 Te2 73.42(3) 3_455 3_455 ?
Te5 Ba1 Te2 64.76(3) 4_545 3_455 ?
Te5 Ba1 Te2 61.92(3) 3_455 3_455 ?
Te3 Ba1 Te2 132.40(4) 1_545 3_455 ?
Te4 Ba1 Te2 125.39(4) 2_655 3_455 ?
Te1 Ba1 Te2 105.89(3) 4_545 3_455 ?
Te3 Ba1 Te2 63.78(3) 4_545 3_455 ?
Te2 Ba1 Te2 124.75(3) . 3_455 ?
Ge2 Ba1 Te2 39.13(3) 2_665 3_455 ?
Te4 Ba1 Ba2 125.45(4) 3_455 4_545 ?
Te5 Ba1 Ba2 94.33(3) 4_545 4_545 ?
Te5 Ba1 Ba2 104.47(3) 3_455 4_545 ?
Te3 Ba1 Ba2 50.74(2) 1_545 4_545 ?
Te4 Ba1 Ba2 50.05(3) 2_655 4_545 ?
Te1 Ba1 Ba2 48.70(3) 4_545 4_545 ?
Te3 Ba1 Ba2 133.17(4) 4_545 4_545 ?
Te2 Ba1 Ba2 81.17(3) . 4_545 ?
Ge2 Ba1 Ba2 142.36(4) 2_665 4_545 ?
Te2 Ba1 Ba2 153.33(3) 3_455 4_545 ?
Te4 Ba1 Ba2 127.23(3) 3_455 1_556 ?
Te5 Ba1 Ba2 46.11(3) 4_545 1_556 ?
Te5 Ba1 Ba2 133.11(3) 3_455 1_556 ?
Te3 Ba1 Ba2 146.71(3) 1_545 1_556 ?
Te4 Ba1 Ba2 48.03(3) 2_655 1_556 ?
Te1 Ba1 Ba2 104.95(3) 4_545 1_556 ?
Te3 Ba1 Ba2 48.90(2) 4_545 1_556 ?
Te2 Ba1 Ba2 85.70(3) . 1_556 ?
Ge2 Ba1 Ba2 117.38(4) 2_665 1_556 ?
Te2 Ba1 Ba2 80.11(3) 3_455 1_556 ?
Ba2 Ba1 Ba2 97.52(3) 4_545 1_556 ?
Te5 Ba2 Te5 92.67(3) 4_544 3_455 ?
Te5 Ba2 Te1 125.65(4) 4_544 . ?
Te5 Ba2 Te1 140.73(4) 3_455 . ?
Te5 Ba2 Te3 120.45(4) 4_544 1_545 ?
Te5 Ba2 Te3 73.65(3) 3_455 1_545 ?
Te1 Ba2 Te3 78.77(3) . 1_545 ?
Te5 Ba2 Te4 66.85(3) 4_544 2_654 ?
Te5 Ba2 Te4 129.60(4) 3_455 2_654 ?
Te1 Ba2 Te4 69.14(3) . 2_654 ?
Te3 Ba2 Te4 78.50(3) 1_545 2_654 ?
Te5 Ba2 Te4 151.44(4) 4_544 3_455 ?
Te5 Ba2 Te4 68.44(3) 3_455 3_455 ?
Te1 Ba2 Te4 78.20(3) . 3_455 ?
Te3 Ba2 Te4 75.96(3) 1_545 3_455 ?
Te4 Ba2 Te4 141.71(3) 2_654 3_455 ?
Te5 Ba2 Te3 83.52(3) 4_544 4_544 ?
Te5 Ba2 Te3 138.08(4) 3_455 4_544 ?
Te1 Ba2 Te3 63.79(3) . 4_544 ?
Te3 Ba2 Te3 142.54(3) 1_545 4_544 ?
Te4 Ba2 Te3 87.00(4) 2_654 4_544 ?
Te4 Ba2 Te3 96.29(3) 3_455 4_544 ?
Te5 Ba2 Te1 63.37(3) 4_544 3_455 ?
Te5 Ba2 Te1 67.54(3) 3_455 3_455 ?
Te1 Ba2 Te1 133.48(3) . 3_455 ?
Te3 Ba2 Te1 141.19(4) 1_545 3_455 ?
Te4 Ba2 Te1 127.99(4) 2_654 3_455 ?
Te4 Ba2 Te1 89.05(3) 3_455 3_455 ?
Te3 Ba2 Te1 73.65(3) 4_544 3_455 ?
Te5 Ba2 Ba1 130.58(3) 4_544 4_554 ?
Te5 Ba2 Ba1 113.17(3) 3_455 4_554 ?
Te1 Ba2 Ba1 50.36(2) . 4_554 ?
Te3 Ba2 Ba1 107.34(3) 1_545 4_554 ?
Te4 Ba2 Ba1 114.87(3) 2_654 4_554 ?
Te4 Ba2 Ba1 49.28(2) 3_455 4_554 ?
Te3 Ba2 Ba1 48.83(3) 4_544 4_554 ?
Te1 Ba2 Ba1 87.72(3) 3_455 4_554 ?
Te5 Ba2 Ba1 46.98(3) 4_544 1_554 ?
Te5 Ba2 Ba1 139.37(4) 3_455 1_554 ?
Te1 Ba2 Ba1 79.78(3) . 1_554 ?
Te3 Ba2 Ba1 126.17(3) 1_545 1_554 ?
Te4 Ba2 Ba1 47.72(2) 2_654 1_554 ?
Te4 Ba2 Ba1 144.41(3) 3_455 1_554 ?
Te3 Ba2 Ba1 48.62(2) 4_544 1_554 ?
Te1 Ba2 Ba1 86.16(3) 3_455 1_554 ?
Ba1 Ba2 Ba1 95.26(3) 4_554 1_554 ?
Ge2 Ge1 Te1 101.74(8) 1_455 4_554 ?
Ge2 Ge1 Te3 114.90(9) 1_455 4_544 ?
Te1 Ge1 Te3 122.57(8) 4_554 4_544 ?
Ge2 Ge1 Te2 111.00(8) 1_455 3_454 ?
Te1 Ge1 Te2 103.28(7) 4_554 3_454 ?
Te3 Ge1 Te2 102.74(7) 4_544 3_454 ?
Ge1 Ge2 Te4 110.53(8) 1_655 4_654 ?
Ge1 Ge2 Te5 111.85(8) 1_655 4_654 ?
Te4 Ge2 Te5 100.63(7) 4_654 4_654 ?
Ge1 Ge2 Te2 115.64(9) 1_655 4_654 ?
Te4 Ge2 Te2 119.41(8) 4_654 4_654 ?
Te5 Ge2 Te2 96.53(7) 4_654 4_654 ?
Ge1 Ge2 Ba1 170.22(8) 1_655 2_664 ?
Te4 Ge2 Ba1 63.23(5) 4_654 2_664 ?
Te5 Ge2 Ba1 63.91(5) 4_654 2_664 ?
Te2 Ge2 Ba1 74.04(5) 4_654 2_664 ?
Ge1 Te1 Ba2 79.20(5) 4_545 . ?
Ge1 Te1 Ba1 116.66(6) 4_545 4_554 ?
Ba2 Te1 Ba1 80.94(3) . 4_554 ?
Ge1 Te1 Ba2 96.06(5) 4_545 3 ?
Ba2 Te1 Ba2 157.54(4) . 3 ?
Ba1 Te1 Ba2 81.73(3) 4_554 3 ?
Ge1 Te2 Ge2 94.52(7) 3_556 4_645 ?
Ge1 Te2 Ba1 113.98(6) 3_556 . ?
Ge2 Te2 Ba1 106.94(6) 4_645 . ?
Ge1 Te2 Ba1 88.49(5) 3_556 3 ?
Ge2 Te2 Ba1 66.83(5) 4_645 3 ?
Ba1 Te2 Ba1 157.39(4) . 3 ?
Ge1 Te3 Ba2 78.91(5) 4 1_565 ?
Ge1 Te3 Ba1 109.88(6) 4 1_565 ?
Ba2 Te3 Ba1 92.95(3) 1_565 1_565 ?
Ge1 Te3 Ba1 96.81(5) 4 4_554 ?
Ba2 Te3 Ba1 96.94(4) 1_565 4_554 ?
Ba1 Te3 Ba1 152.88(4) 1_565 4_554 ?
Ge1 Te3 Ba2 119.08(6) 4 4 ?
Ba2 Te3 Ba2 161.98(4) 1_565 4 ?
Ba1 Te3 Ba2 80.44(3) 1_565 4 ?
Ba1 Te3 Ba2 82.47(3) 4_554 4 ?
Ge2 Te4 Ba1 75.53(5) 4_645 3 ?
Ge2 Te4 Ba1 120.19(5) 4_645 2_654 ?
Ba1 Te4 Ba1 161.26(4) 3 2_654 ?
Ge2 Te4 Ba2 115.20(5) 4_645 2_655 ?
Ba1 Te4 Ba2 98.51(4) 3 2_655 ?
Ba1 Te4 Ba2 84.25(3) 2_654 2_655 ?
Ge2 Te4 Ba2 81.79(5) 4_645 3 ?
Ba1 Te4 Ba2 92.53(4) 3 3 ?
Ba1 Te4 Ba2 80.67(3) 2_654 3 ?
Ba2 Te4 Ba2 161.57(4) 2_655 3 ?
Ge2 Te5 Ba2 109.98(6) 4_645 4 ?
Ge2 Te5 Ba2 84.40(5) 4_645 3 ?
Ba2 Te5 Ba2 165.46(3) 4 3 ?
Ge2 Te5 Ba1 118.99(6) 4_645 4_554 ?
Ba2 Te5 Ba1 86.91(4) 4 4_554 ?
Ba2 Te5 Ba1 87.84(4) 3 4_554 ?
Ge2 Te5 Ba1 74.88(5) 4_645 3 ?
Ba2 Te5 Ba1 87.71(4) 4 3 ?
Ba2 Te5 Ba1 94.27(4) 3 3 ?
Ba1 Te5 Ba1 166.12(3) 4_554 3 ?

_refine_diff_density_max         1.066
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.239

