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

data_263
_database_code_depnum_ccdc_archive 'CCDC 1544040'
_audit_update_record             
;
2017-04-14 deposited with the CCDC.
2017-05-25 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         Ag6Ba6In2Te12
_chemical_formula_sum            Ag6Ba6In2Te12
_chemical_formula_weight         3232.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
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           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

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

_cell_length_a                   4.5669(3)
_cell_length_b                   27.9366(16)
_cell_length_c                   13.3819(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1707.31(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5746
_cell_measurement_theta_min      5.827
_cell_measurement_theta_max      56.543

_exptl_crystal_description       chunk
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.287
_exptl_crystal_F_000             2680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    21.512
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6440
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.458
_diffrn_reflns_theta_max         28.325
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             2310
_reflns_number_gt                2263
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_max     0.939
_reflns_Friedel_fraction_full    0.952

_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)+(0.0116P)²+0.1395P] 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       0.000243(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1024 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2310
_refine_ls_number_parameters     80
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0180
_refine_ls_wR_factor_ref         0.0364
_refine_ls_wR_factor_gt          0.0362
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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 0.0000 0.42099(2) 0.08430(5) 0.01571(15) Uani 1 2 d S T P . .
Ba2 Ba 0.0000 0.29759(3) 0.37002(5) 0.01525(14) Uani 1 2 d S T P . .
Ba3 Ba 0.0000 0.39949(2) 0.69220(5) 0.01653(14) Uani 1 2 d S T P . .
In1 In 0.5000 0.47715(3) 0.42226(6) 0.01723(18) Uani 1 2 d S T P . .
Ag1 Ag 0.5000 0.67364(4) 0.46295(7) 0.0236(2) Uani 1 2 d S T P . .
Ag2 Ag 0.0000 0.72958(4) 0.15044(7) 0.0222(2) Uani 1 2 d S T P . .
Ag3 Ag 0.5000 0.78323(3) 0.07633(7) 0.0223(2) Uani 1 2 d S T P . .
Te1 Te 0.5000 0.66718(3) 0.67613(5) 0.01337(15) Uani 1 2 d S T P . .
Te2 Te 0.0000 0.70154(3) 0.35888(5) 0.01478(14) Uani 1 2 d S T P . .
Te3 Te 0.5000 0.67970(3) 0.06949(5) 0.01406(14) Uani 1 2 d S T P . .
Te4 Te 0.5000 0.57539(3) 0.38255(5) 0.01541(16) Uani 1 2 d S T P . .
Te5 Te 0.0000 0.42660(3) 0.35639(6) 0.01850(16) Uani 1 2 d S T P . .
Te6 Te 0.5000 0.48683(3) 0.62771(5) 0.01589(15) Uani 1 2 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 Te6 3.4904(8) 2_664 ?
Ba1 Te6 3.4904(8) 2_564 ?
Ba1 Te4 3.5375(7) 2_564 ?
Ba1 Te4 3.5375(7) 2_664 ?
Ba1 Te1 3.5766(8) 2_564 ?
Ba1 Te1 3.5766(8) 2_664 ?
Ba1 Te5 3.6445(11) . ?
Ba1 Ag3 3.8501(12) 5_445 ?
Ba1 Ag1 3.8524(10) 2_564 ?
Ba1 Ag1 3.8524(10) 2_664 ?
Ba1 Ba1 4.5669(3) 1_655 ?
Ba1 Ba1 4.5669(3) 1_455 ?
Ba2 Te2 3.5265(7) 5_445 ?
Ba2 Te2 3.5265(7) 5_545 ?
Ba2 Te3 3.5695(8) 2_665 ?
Ba2 Te3 3.5695(8) 2_565 ?
Ba2 Te1 3.5937(8) 2_564 ?
Ba2 Te1 3.5937(8) 2_664 ?
Ba2 Te5 3.6088(10) . ?
Ba2 Ag1 3.6792(14) 5_445 ?
Ba2 Ag2 3.8286(12) 2_565 ?
Ba2 Ag3 3.9506(12) 5_445 ?
Ba2 Ba2 4.5669(3) 1_655 ?
Ba2 Ba2 4.5669(3) 1_455 ?
Ba3 Te6 3.4515(7) 1_455 ?
Ba3 Te6 3.4516(7) . ?
Ba3 Te4 3.4922(7) 2_665 ?
Ba3 Te4 3.4922(7) 2_565 ?
Ba3 Te3 3.5784(8) 2_565 ?
Ba3 Te3 3.5784(8) 2_665 ?
Ba3 Te2 3.5974(10) 2_565 ?
Ba3 Ag2 3.6488(12) 2_565 ?
Ba3 Ba3 4.5669(3) 1_455 ?
Ba3 Ba3 4.5669(3) 1_655 ?
In1 Te6 2.7625(10) . ?
In1 Te4 2.7955(12) . ?
In1 Te5 2.8257(7) 1_655 ?
In1 Te5 2.8257(7) . ?
Ag1 Te2 2.7858(7) . ?
Ag1 Te2 2.7859(7) 1_655 ?
Ag1 Te1 2.8585(11) . ?
Ag1 Te4 2.9482(14) . ?
Ag1 Ag3 2.9947(9) 6_665 ?
Ag1 Ag3 2.9947(9) 6_565 ?
Ag1 Ba2 3.6792(14) 5 ?
Ag1 Ba1 3.8524(10) 2_565 ?
Ag1 Ba1 3.8524(10) 2_665 ?
Ag2 Te3 2.8861(8) . ?
Ag2 Te3 2.8861(8) 1_455 ?
Ag2 Te2 2.8973(13) . ?
Ag2 Te1 2.9044(12) 6_564 ?
Ag2 Ag3 2.9058(9) . ?
Ag2 Ag3 2.9058(9) 1_455 ?
Ag2 Ba3 3.6488(12) 2_564 ?
Ag2 Ba2 3.8286(12) 2_564 ?
Ag3 Te3 2.8936(12) . ?
Ag3 Ag2 2.9058(9) 1_655 ?
Ag3 Te2 2.9409(12) 6_564 ?
Ag3 Te1 2.9861(8) 6_664 ?
Ag3 Te1 2.9861(8) 6_564 ?
Ag3 Ag1 2.9947(9) 6_564 ?
Ag3 Ag1 2.9947(9) 6_664 ?
Ag3 Ba1 3.8502(12) 5 ?
Ag3 Ba2 3.9506(12) 5 ?
Te1 Ag2 2.9044(12) 6_565 ?
Te1 Ag3 2.9861(8) 6_665 ?
Te1 Ag3 2.9861(8) 6_565 ?
Te1 Ba1 3.5766(8) 2_565 ?
Te1 Ba1 3.5766(8) 2_665 ?
Te1 Ba2 3.5938(8) 2_665 ?
Te1 Ba2 3.5938(8) 2_565 ?
Te2 Ag1 2.7858(7) 1_455 ?
Te2 Ag3 2.9408(12) 6_565 ?
Te2 Ba2 3.5265(7) 5 ?
Te2 Ba2 3.5265(7) 5_455 ?
Te2 Ba3 3.5973(10) 2_564 ?
Te3 Ag2 2.8861(8) 1_655 ?
Te3 Ba2 3.5696(8) 2_564 ?
Te3 Ba2 3.5696(8) 2_664 ?
Te3 Ba3 3.5784(8) 2_564 ?
Te3 Ba3 3.5784(8) 2_664 ?
Te4 Ba3 3.4921(7) 2_564 ?
Te4 Ba3 3.4921(7) 2_664 ?
Te4 Ba1 3.5375(7) 2_665 ?
Te4 Ba1 3.5375(7) 2_565 ?
Te5 In1 2.8257(7) 1_455 ?
Te6 Ba3 3.4516(7) 1_655 ?
Te6 Ba1 3.4903(8) 2_665 ?
Te6 Ba1 3.4903(8) 2_565 ?

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
Te6 Ba1 Te6 81.72(2) 2_664 2_564 ?
Te6 Ba1 Te4 121.88(3) 2_664 2_564 ?
Te6 Ba1 Te4 71.555(17) 2_564 2_564 ?
Te6 Ba1 Te4 71.555(17) 2_664 2_664 ?
Te6 Ba1 Te4 121.88(3) 2_564 2_664 ?
Te4 Ba1 Te4 80.407(19) 2_564 2_664 ?
Te6 Ba1 Te1 150.30(3) 2_664 2_564 ?
Te6 Ba1 Te1 91.907(16) 2_564 2_564 ?
Te4 Ba1 Te1 82.519(16) 2_564 2_564 ?
Te4 Ba1 Te1 133.95(3) 2_664 2_564 ?
Te6 Ba1 Te1 91.907(16) 2_664 2_664 ?
Te6 Ba1 Te1 150.30(3) 2_564 2_664 ?
Te4 Ba1 Te1 133.95(3) 2_564 2_664 ?
Te4 Ba1 Te1 82.519(16) 2_664 2_664 ?
Te1 Ba1 Te1 79.35(2) 2_564 2_664 ?
Te6 Ba1 Te5 78.581(19) 2_664 . ?
Te6 Ba1 Te5 78.581(19) 2_564 . ?
Te4 Ba1 Te5 139.578(10) 2_564 . ?
Te4 Ba1 Te5 139.578(10) 2_664 . ?
Te1 Ba1 Te5 71.721(19) 2_564 . ?
Te1 Ba1 Te5 71.721(19) 2_664 . ?
Te6 Ba1 Ag3 137.911(13) 2_664 5_445 ?
Te6 Ba1 Ag3 137.911(13) 2_564 5_445 ?
Te4 Ba1 Ag3 90.43(2) 2_564 5_445 ?
Te4 Ba1 Ag3 90.43(2) 2_664 5_445 ?
Te1 Ba1 Ag3 47.239(15) 2_564 5_445 ?
Te1 Ba1 Ag3 47.239(15) 2_664 5_445 ?
Te5 Ba1 Ag3 94.05(3) . 5_445 ?
Te6 Ba1 Ag1 164.63(3) 2_664 2_564 ?
Te6 Ba1 Ag1 100.876(14) 2_564 2_564 ?
Te4 Ba1 Ag1 46.79(2) 2_564 2_564 ?
Te4 Ba1 Ag1 94.62(2) 2_664 2_564 ?
Te1 Ba1 Ag1 45.070(18) 2_564 2_564 ?
Te1 Ba1 Ag1 92.90(2) 2_664 2_564 ?
Te5 Ba1 Ag1 116.79(2) . 2_564 ?
Ag3 Ba1 Ag1 45.759(17) 5_445 2_564 ?
Te6 Ba1 Ag1 100.876(15) 2_664 2_664 ?
Te6 Ba1 Ag1 164.63(3) 2_564 2_664 ?
Te4 Ba1 Ag1 94.62(2) 2_564 2_664 ?
Te4 Ba1 Ag1 46.79(2) 2_664 2_664 ?
Te1 Ba1 Ag1 92.90(2) 2_564 2_664 ?
Te1 Ba1 Ag1 45.070(18) 2_664 2_664 ?
Te5 Ba1 Ag1 116.79(2) . 2_664 ?
Ag3 Ba1 Ag1 45.759(17) 5_445 2_664 ?
Ag1 Ba1 Ag1 72.70(2) 2_564 2_664 ?
Te6 Ba1 Ba1 49.140(11) 2_664 1_655 ?
Te6 Ba1 Ba1 130.860(11) 2_564 1_655 ?
Te4 Ba1 Ba1 130.203(9) 2_564 1_655 ?
Te4 Ba1 Ba1 49.796(10) 2_664 1_655 ?
Te1 Ba1 Ba1 129.676(11) 2_564 1_655 ?
Te1 Ba1 Ba1 50.325(11) 2_664 1_655 ?
Te5 Ba1 Ba1 90.0 . 1_655 ?
Ag3 Ba1 Ba1 90.0 5_445 1_655 ?
Ag1 Ba1 Ba1 126.352(11) 2_564 1_655 ?
Ag1 Ba1 Ba1 53.649(11) 2_664 1_655 ?
Te6 Ba1 Ba1 130.860(11) 2_664 1_455 ?
Te6 Ba1 Ba1 49.140(11) 2_564 1_455 ?
Te4 Ba1 Ba1 49.796(10) 2_564 1_455 ?
Te4 Ba1 Ba1 130.203(10) 2_664 1_455 ?
Te1 Ba1 Ba1 50.325(11) 2_564 1_455 ?
Te1 Ba1 Ba1 129.676(11) 2_664 1_455 ?
Te5 Ba1 Ba1 90.0 . 1_455 ?
Ag3 Ba1 Ba1 90.0 5_445 1_455 ?
Ag1 Ba1 Ba1 53.649(11) 2_564 1_455 ?
Ag1 Ba1 Ba1 126.352(11) 2_664 1_455 ?
Ba1 Ba1 Ba1 180.0 1_655 1_455 ?
Te2 Ba2 Te2 80.71(2) 5_445 5_545 ?
Te2 Ba2 Te3 125.52(2) 5_445 2_665 ?
Te2 Ba2 Te3 75.677(17) 5_545 2_665 ?
Te2 Ba2 Te3 75.677(17) 5_445 2_565 ?
Te2 Ba2 Te3 125.52(2) 5_545 2_565 ?
Te3 Ba2 Te3 79.54(2) 2_665 2_565 ?
Te2 Ba2 Te1 76.492(17) 5_445 2_564 ?
Te2 Ba2 Te1 126.11(3) 5_545 2_564 ?
Te3 Ba2 Te1 153.86(3) 2_665 2_564 ?
Te3 Ba2 Te1 94.862(14) 2_565 2_564 ?
Te2 Ba2 Te1 126.11(3) 5_445 2_664 ?
Te2 Ba2 Te1 76.492(17) 5_545 2_664 ?
Te3 Ba2 Te1 94.862(14) 2_665 2_664 ?
Te3 Ba2 Te1 153.86(3) 2_565 2_664 ?
Te1 Ba2 Te1 78.90(2) 2_564 2_664 ?
Te2 Ba2 Te5 139.268(11) 5_445 . ?
Te2 Ba2 Te5 139.268(11) 5_545 . ?
Te3 Ba2 Te5 81.97(2) 2_665 . ?
Te3 Ba2 Te5 81.97(2) 2_565 . ?
Te1 Ba2 Te5 71.94(2) 2_564 . ?
Te1 Ba2 Te5 71.94(2) 2_664 . ?
Te2 Ba2 Ag1 45.427(14) 5_445 5_445 ?
Te2 Ba2 Ag1 45.427(14) 5_545 5_445 ?
Te3 Ba2 Ag1 85.10(2) 2_665 5_445 ?
Te3 Ba2 Ag1 85.10(2) 2_565 5_445 ?
Te1 Ba2 Ag1 120.12(2) 2_564 5_445 ?
Te1 Ba2 Ag1 120.12(2) 2_664 5_445 ?
Te5 Ba2 Ag1 163.14(3) . 5_445 ?
Te2 Ba2 Ag2 83.72(2) 5_445 2_565 ?
Te2 Ba2 Ag2 83.72(2) 5_545 2_565 ?
Te3 Ba2 Ag2 45.756(15) 2_665 2_565 ?
Te3 Ba2 Ag2 45.756(15) 2_565 2_565 ?
Te1 Ba2 Ag2 139.636(12) 2_564 2_565 ?
Te1 Ba2 Ag2 139.636(12) 2_664 2_565 ?
Te5 Ba2 Ag2 104.33(3) . 2_565 ?
Ag1 Ba2 Ag2 58.81(2) 5_445 2_565 ?
Te2 Ba2 Ag3 83.15(2) 5_445 5_445 ?
Te2 Ba2 Ag3 83.15(2) 5_545 5_445 ?
Te3 Ba2 Ag3 139.639(12) 2_665 5_445 ?
Te3 Ba2 Ag3 139.639(12) 2_565 5_445 ?
Te1 Ba2 Ag3 46.335(14) 2_564 5_445 ?
Te1 Ba2 Ag3 46.335(14) 2_664 5_445 ?
Te5 Ba2 Ag3 92.93(3) . 5_445 ?
Ag1 Ba2 Ag3 103.93(3) 5_445 5_445 ?
Ag2 Ba2 Ag3 162.74(3) 2_565 5_445 ?
Te2 Ba2 Ba2 130.354(10) 5_445 1_655 ?
Te2 Ba2 Ba2 49.645(10) 5_545 1_655 ?
Te3 Ba2 Ba2 50.230(11) 2_665 1_655 ?
Te3 Ba2 Ba2 129.770(11) 2_565 1_655 ?
Te1 Ba2 Ba2 129.451(10) 2_564 1_655 ?
Te1 Ba2 Ba2 50.551(10) 2_664 1_655 ?
Te5 Ba2 Ba2 90.0 . 1_655 ?
Ag1 Ba2 Ba2 90.0 5_445 1_655 ?
Ag2 Ba2 Ba2 90.0 2_565 1_655 ?
Ag3 Ba2 Ba2 90.0 5_445 1_655 ?
Te2 Ba2 Ba2 49.645(10) 5_445 1_455 ?
Te2 Ba2 Ba2 130.353(10) 5_545 1_455 ?
Te3 Ba2 Ba2 129.770(11) 2_665 1_455 ?
Te3 Ba2 Ba2 50.230(11) 2_565 1_455 ?
Te1 Ba2 Ba2 50.550(10) 2_564 1_455 ?
Te1 Ba2 Ba2 129.451(10) 2_664 1_455 ?
Te5 Ba2 Ba2 90.0 . 1_455 ?
Ag1 Ba2 Ba2 90.0 5_445 1_455 ?
Ag2 Ba2 Ba2 90.0 2_565 1_455 ?
Ag3 Ba2 Ba2 90.0 5_445 1_455 ?
Ba2 Ba2 Ba2 180.0 1_655 1_455 ?
Te6 Ba3 Te6 82.84(2) 1_455 . ?
Te6 Ba3 Te4 118.22(3) 1_455 2_665 ?
Te6 Ba3 Te4 66.902(17) . 2_665 ?
Te6 Ba3 Te4 66.902(17) 1_455 2_565 ?
Te6 Ba3 Te4 118.22(3) . 2_565 ?
Te4 Ba3 Te4 81.67(2) 2_665 2_565 ?
Te6 Ba3 Te3 84.270(16) 1_455 2_565 ?
Te6 Ba3 Te3 138.12(3) . 2_565 ?
Te4 Ba3 Te3 151.19(3) 2_665 2_565 ?
Te4 Ba3 Te3 92.392(14) 2_565 2_565 ?
Te6 Ba3 Te3 138.12(3) 1_455 2_665 ?
Te6 Ba3 Te3 84.270(16) . 2_665 ?
Te4 Ba3 Te3 92.392(14) 2_665 2_665 ?
Te4 Ba3 Te3 151.19(3) 2_565 2_665 ?
Te3 Ba3 Te3 79.30(2) 2_565 2_665 ?
Te6 Ba3 Te2 135.210(14) 1_455 2_565 ?
Te6 Ba3 Te2 135.211(14) . 2_565 ?
Te4 Ba3 Te2 72.869(19) 2_665 2_565 ?
Te4 Ba3 Te2 72.869(19) 2_565 2_565 ?
Te3 Ba3 Te2 78.43(2) 2_565 2_565 ?
Te3 Ba3 Te2 78.43(2) 2_665 2_565 ?
Te6 Ba3 Ag2 131.325(18) 1_455 2_565 ?
Te6 Ba3 Ag2 131.326(18) . 2_565 ?
Te4 Ba3 Ag2 108.08(2) 2_665 2_565 ?
Te4 Ba3 Ag2 108.08(2) 2_565 2_565 ?
Te3 Ba3 Ag2 47.061(15) 2_565 2_565 ?
Te3 Ba3 Ag2 47.061(15) 2_665 2_565 ?
Te2 Ba3 Ag2 47.13(2) 2_565 2_565 ?
Te6 Ba3 Ba3 48.580(11) 1_455 1_455 ?
Te6 Ba3 Ba3 131.420(11) . 1_455 ?
Te4 Ba3 Ba3 130.834(11) 2_665 1_455 ?
Te4 Ba3 Ba3 49.165(11) 2_565 1_455 ?
Te3 Ba3 Ba3 50.348(10) 2_565 1_455 ?
Te3 Ba3 Ba3 129.652(10) 2_665 1_455 ?
Te2 Ba3 Ba3 90.0 2_565 1_455 ?
Ag2 Ba3 Ba3 90.0 2_565 1_455 ?
Te6 Ba3 Ba3 131.420(11) 1_455 1_655 ?
Te6 Ba3 Ba3 48.580(11) . 1_655 ?
Te4 Ba3 Ba3 49.165(11) 2_665 1_655 ?
Te4 Ba3 Ba3 130.834(11) 2_565 1_655 ?
Te3 Ba3 Ba3 129.652(10) 2_565 1_655 ?
Te3 Ba3 Ba3 50.348(10) 2_665 1_655 ?
Te2 Ba3 Ba3 90.0 2_565 1_655 ?
Ag2 Ba3 Ba3 90.0 2_565 1_655 ?
Ba3 Ba3 Ba3 180.00(3) 1_455 1_655 ?
Te6 In1 Te4 95.34(3) . . ?
Te6 In1 Te5 111.06(3) . 1_655 ?
Te4 In1 Te5 115.55(2) . 1_655 ?
Te6 In1 Te5 111.06(3) . . ?
Te4 In1 Te5 115.55(2) . . ?
Te5 In1 Te5 107.82(4) 1_655 . ?
Te2 Ag1 Te2 110.10(4) . 1_655 ?
Te2 Ag1 Te1 121.10(2) . . ?
Te2 Ag1 Te1 121.10(2) 1_655 . ?
Te2 Ag1 Te4 94.48(3) . . ?
Te2 Ag1 Te4 94.48(3) 1_655 . ?
Te1 Ag1 Te4 107.79(4) . . ?
Te2 Ag1 Ag3 139.97(5) . 6_665 ?
Te2 Ag1 Ag3 61.03(2) 1_655 6_665 ?
Te1 Ag1 Ag3 61.30(2) . 6_665 ?
Te4 Ag1 Ag3 124.02(3) . 6_665 ?
Te2 Ag1 Ag3 61.03(2) . 6_565 ?
Te2 Ag1 Ag3 139.97(5) 1_655 6_565 ?
Te1 Ag1 Ag3 61.30(2) . 6_565 ?
Te4 Ag1 Ag3 124.02(3) . 6_565 ?
Ag3 Ag1 Ag3 99.37(4) 6_665 6_565 ?
Te2 Ag1 Ba2 64.39(2) . 5 ?
Te2 Ag1 Ba2 64.39(2) 1_655 5 ?
Te1 Ag1 Ba2 113.37(4) . 5 ?
Te4 Ag1 Ba2 138.84(4) . 5 ?
Ag3 Ag1 Ba2 78.03(3) 6_665 5 ?
Ag3 Ag1 Ba2 78.03(3) 6_565 5 ?
Te2 Ag1 Ba1 85.232(19) . 2_565 ?
Te2 Ag1 Ba1 152.70(4) 1_655 2_565 ?
Te1 Ag1 Ba1 62.35(2) . 2_565 ?
Te4 Ag1 Ba1 60.98(2) . 2_565 ?
Ag3 Ag1 Ba1 120.96(3) 6_665 2_565 ?
Ag3 Ag1 Ba1 67.08(2) 6_565 2_565 ?
Ba2 Ag1 Ba1 142.032(14) 5 2_565 ?
Te2 Ag1 Ba1 152.70(4) . 2_665 ?
Te2 Ag1 Ba1 85.233(19) 1_655 2_665 ?
Te1 Ag1 Ba1 62.35(2) . 2_665 ?
Te4 Ag1 Ba1 60.98(2) . 2_665 ?
Ag3 Ag1 Ba1 67.08(2) 6_665 2_665 ?
Ag3 Ag1 Ba1 120.96(3) 6_565 2_665 ?
Ba2 Ag1 Ba1 142.032(14) 5 2_665 ?
Ba1 Ag1 Ba1 72.70(2) 2_565 2_665 ?
Te3 Ag2 Te3 104.59(4) . 1_455 ?
Te3 Ag2 Te2 103.34(3) . . ?
Te3 Ag2 Te2 103.34(3) 1_455 . ?
Te3 Ag2 Te1 121.59(3) . 6_564 ?
Te3 Ag2 Te1 121.59(3) 1_455 6_564 ?
Te2 Ag2 Te1 98.89(3) . 6_564 ?
Te3 Ag2 Ag3 59.94(2) . . ?
Te3 Ag2 Ag3 137.96(4) 1_455 . ?
Te2 Ag2 Ag3 117.91(3) . . ?
Te1 Ag2 Ag3 61.85(3) 6_564 . ?
Te3 Ag2 Ag3 137.96(4) . 1_455 ?
Te3 Ag2 Ag3 59.95(2) 1_455 1_455 ?
Te2 Ag2 Ag3 117.91(3) . 1_455 ?
Te1 Ag2 Ag3 61.85(3) 6_564 1_455 ?
Ag3 Ag2 Ag3 103.59(4) . 1_455 ?
Te3 Ag2 Ba3 65.19(2) . 2_564 ?
Te3 Ag2 Ba3 65.19(2) 1_455 2_564 ?
Te2 Ag2 Ba3 65.50(3) . 2_564 ?
Te1 Ag2 Ba3 164.39(4) 6_564 2_564 ?
Ag3 Ag2 Ba3 124.19(3) . 2_564 ?
Ag3 Ag2 Ba3 124.19(3) 1_455 2_564 ?
Te3 Ag2 Ba2 62.38(2) . 2_564 ?
Te3 Ag2 Ba2 62.38(2) 1_455 2_564 ?
Te2 Ag2 Ba2 152.88(4) . 2_564 ?
Te1 Ag2 Ba2 108.23(3) 6_564 2_564 ?
Ag3 Ag2 Ba2 76.57(3) . 2_564 ?
Ag3 Ag2 Ba2 76.57(3) 1_455 2_564 ?
Ba3 Ag2 Ba2 87.37(3) 2_564 2_564 ?
Te3 Ag3 Ag2 59.69(3) . . ?
Te3 Ag3 Ag2 59.69(3) . 1_655 ?
Ag2 Ag3 Ag2 103.59(4) . 1_655 ?
Te3 Ag3 Te2 96.51(4) . 6_564 ?
Ag2 Ag3 Te2 114.35(3) . 6_564 ?
Ag2 Ag3 Te2 114.35(3) 1_655 6_564 ?
Te3 Ag3 Te1 118.55(3) . 6_664 ?
Ag2 Ag3 Te1 133.44(4) . 6_664 ?
Ag2 Ag3 Te1 59.05(2) 1_655 6_664 ?
Te2 Ag3 Te1 112.05(3) 6_564 6_664 ?
Te3 Ag3 Te1 118.55(3) . 6_564 ?
Ag2 Ag3 Te1 59.05(2) . 6_564 ?
Ag2 Ag3 Te1 133.43(4) 1_655 6_564 ?
Te2 Ag3 Te1 112.05(3) 6_564 6_564 ?
Te1 Ag3 Te1 99.76(4) 6_664 6_564 ?
Te3 Ag3 Ag1 112.71(3) . 6_564 ?
Ag2 Ag3 Ag1 77.36(2) . 6_564 ?
Ag2 Ag3 Ag1 168.42(5) 1_655 6_564 ?
Te2 Ag3 Ag1 55.98(2) 6_564 6_564 ?
Te1 Ag3 Ag1 128.53(4) 6_664 6_564 ?
Te1 Ag3 Ag1 57.10(2) 6_564 6_564 ?
Te3 Ag3 Ag1 112.71(3) . 6_664 ?
Ag2 Ag3 Ag1 168.42(5) . 6_664 ?
Ag2 Ag3 Ag1 77.36(2) 1_655 6_664 ?
Te2 Ag3 Ag1 55.98(2) 6_564 6_664 ?
Te1 Ag3 Ag1 57.10(2) 6_664 6_664 ?
Te1 Ag3 Ag1 128.53(4) 6_564 6_664 ?
Ag1 Ag3 Ag1 99.37(4) 6_564 6_664 ?
Te3 Ag3 Ba1 179.77(4) . 5 ?
Ag2 Ag3 Ba1 120.40(3) . 5 ?
Ag2 Ag3 Ba1 120.40(3) 1_655 5 ?
Te2 Ag3 Ba1 83.27(3) 6_564 5 ?
Te1 Ag3 Ba1 61.57(2) 6_664 5 ?
Te1 Ag3 Ba1 61.57(2) 6_564 5 ?
Ag1 Ag3 Ba1 67.16(3) 6_564 5 ?
Ag1 Ag3 Ba1 67.16(3) 6_664 5 ?
Te3 Ag3 Ba2 97.64(3) . 5 ?
Ag2 Ag3 Ba2 73.31(3) . 5 ?
Ag2 Ag3 Ba2 73.31(3) 1_655 5 ?
Te2 Ag3 Ba2 165.85(4) 6_564 5 ?
Te1 Ag3 Ba2 60.53(2) 6_664 5 ?
Te1 Ag3 Ba2 60.53(2) 6_564 5 ?
Ag1 Ag3 Ba2 117.59(3) 6_564 5 ?
Ag1 Ag3 Ba2 117.59(3) 6_664 5 ?
Ba1 Ag3 Ba2 82.58(2) 5 5 ?
Ag1 Te1 Ag2 79.59(4) . 6_565 ?
Ag1 Te1 Ag3 61.60(2) . 6_665 ?
Ag2 Te1 Ag3 59.10(2) 6_565 6_665 ?
Ag1 Te1 Ag3 61.60(2) . 6_565 ?
Ag2 Te1 Ag3 59.10(2) 6_565 6_565 ?
Ag3 Te1 Ag3 99.76(4) 6_665 6_565 ?
Ag1 Te1 Ba1 72.58(2) . 2_565 ?
Ag2 Te1 Ba1 130.03(2) 6_565 2_565 ?
Ag3 Te1 Ba1 130.85(3) 6_665 2_565 ?
Ag3 Te1 Ba1 71.20(2) 6_565 2_565 ?
Ag1 Te1 Ba1 72.58(2) . 2_665 ?
Ag2 Te1 Ba1 130.03(2) 6_565 2_665 ?
Ag3 Te1 Ba1 71.20(2) 6_665 2_665 ?
Ag3 Te1 Ba1 130.85(3) 6_565 2_665 ?
Ba1 Te1 Ba1 79.35(2) 2_565 2_665 ?
Ag1 Te1 Ba2 134.69(2) . 2_665 ?
Ag2 Te1 Ba2 79.25(2) 6_565 2_665 ?
Ag3 Te1 Ba2 73.14(2) 6_665 2_665 ?
Ag3 Te1 Ba2 132.98(3) 6_565 2_665 ?
Ba1 Te1 Ba2 147.39(3) 2_565 2_665 ?
Ba1 Te1 Ba2 91.778(14) 2_665 2_665 ?
Ag1 Te1 Ba2 134.69(2) . 2_565 ?
Ag2 Te1 Ba2 79.25(2) 6_565 2_565 ?
Ag3 Te1 Ba2 132.98(3) 6_665 2_565 ?
Ag3 Te1 Ba2 73.14(2) 6_565 2_565 ?
Ba1 Te1 Ba2 91.778(14) 2_565 2_565 ?
Ba1 Te1 Ba2 147.39(3) 2_665 2_565 ?
Ba2 Te1 Ba2 78.90(2) 2_665 2_565 ?
Ag1 Te2 Ag1 110.10(4) 1_455 . ?
Ag1 Te2 Ag2 123.84(2) 1_455 . ?
Ag1 Te2 Ag2 123.84(2) . . ?
Ag1 Te2 Ag3 62.99(2) 1_455 6_565 ?
Ag1 Te2 Ag3 62.99(2) . 6_565 ?
Ag2 Te2 Ag3 155.99(4) . 6_565 ?
Ag1 Te2 Ba2 136.26(3) 1_455 5 ?
Ag1 Te2 Ba2 70.18(2) . 5 ?
Ag2 Te2 Ba2 80.50(2) . 5 ?
Ag3 Te2 Ba2 81.26(2) 6_565 5 ?
Ag1 Te2 Ba2 70.18(2) 1_455 5_455 ?
Ag1 Te2 Ba2 136.26(3) . 5_455 ?
Ag2 Te2 Ba2 80.50(2) . 5_455 ?
Ag3 Te2 Ba2 81.26(2) 6_565 5_455 ?
Ba2 Te2 Ba2 80.71(2) 5 5_455 ?
Ag1 Te2 Ba3 95.19(3) 1_455 2_564 ?
Ag1 Te2 Ba3 95.19(3) . 2_564 ?
Ag2 Te2 Ba3 67.37(3) . 2_564 ?
Ag3 Te2 Ba3 136.64(3) 6_565 2_564 ?
Ba2 Te2 Ba3 128.548(18) 5 2_564 ?
Ba2 Te2 Ba3 128.548(18) 5_455 2_564 ?
Ag2 Te3 Ag2 104.59(4) 1_655 . ?
Ag2 Te3 Ag3 60.37(2) 1_655 . ?
Ag2 Te3 Ag3 60.37(2) . . ?
Ag2 Te3 Ba2 134.51(3) 1_655 2_564 ?
Ag2 Te3 Ba2 71.86(2) . 2_564 ?
Ag3 Te3 Ba2 81.14(2) . 2_564 ?
Ag2 Te3 Ba2 71.86(2) 1_655 2_664 ?
Ag2 Te3 Ba2 134.51(3) . 2_664 ?
Ag3 Te3 Ba2 81.14(2) . 2_664 ?
Ba2 Te3 Ba2 79.54(2) 2_564 2_664 ?
Ag2 Te3 Ba3 129.13(3) 1_655 2_564 ?
Ag2 Te3 Ba3 67.75(2) . 2_564 ?
Ag3 Te3 Ba3 127.11(2) . 2_564 ?
Ba2 Te3 Ba3 92.570(14) 2_564 2_564 ?
Ba2 Te3 Ba3 149.46(3) 2_664 2_564 ?
Ag2 Te3 Ba3 67.75(2) 1_655 2_664 ?
Ag2 Te3 Ba3 129.13(3) . 2_664 ?
Ag3 Te3 Ba3 127.11(2) . 2_664 ?
Ba2 Te3 Ba3 149.46(3) 2_564 2_664 ?
Ba2 Te3 Ba3 92.570(14) 2_664 2_664 ?
Ba3 Te3 Ba3 79.30(2) 2_564 2_664 ?
In1 Te4 Ag1 147.64(4) . . ?
In1 Te4 Ba3 109.64(2) . 2_564 ?
Ag1 Te4 Ba3 94.53(3) . 2_564 ?
In1 Te4 Ba3 109.64(2) . 2_664 ?
Ag1 Te4 Ba3 94.53(3) . 2_664 ?
Ba3 Te4 Ba3 81.67(2) 2_564 2_664 ?
In1 Te4 Ba1 83.28(2) . 2_665 ?
Ag1 Te4 Ba1 72.23(2) . 2_665 ?
Ba3 Te4 Ba1 166.66(3) 2_564 2_665 ?
Ba3 Te4 Ba1 97.404(13) 2_664 2_665 ?
In1 Te4 Ba1 83.28(2) . 2_565 ?
Ag1 Te4 Ba1 72.23(2) . 2_565 ?
Ba3 Te4 Ba1 97.404(12) 2_564 2_565 ?
Ba3 Te4 Ba1 166.66(3) 2_664 2_565 ?
Ba1 Te4 Ba1 80.407(19) 2_665 2_565 ?
In1 Te5 In1 107.82(4) 1_455 . ?
In1 Te5 Ba2 118.90(2) 1_455 . ?
In1 Te5 Ba2 118.90(2) . . ?
In1 Te5 Ba1 109.46(3) 1_455 . ?
In1 Te5 Ba1 109.46(3) . . ?
Ba2 Te5 Ba1 90.43(2) . . ?
In1 Te6 Ba3 100.35(3) . . ?
In1 Te6 Ba3 100.35(3) . 1_655 ?
Ba3 Te6 Ba3 82.84(2) . 1_655 ?
In1 Te6 Ba1 84.64(2) . 2_665 ?
Ba3 Te6 Ba1 174.87(3) . 2_665 ?
Ba3 Te6 Ba1 97.491(12) 1_655 2_665 ?
In1 Te6 Ba1 84.64(2) . 2_565 ?
Ba3 Te6 Ba1 97.491(12) . 2_565 ?
Ba3 Te6 Ba1 174.87(3) 1_655 2_565 ?
Ba1 Te6 Ba1 81.72(2) 2_665 2_565 ?

_refine_diff_density_max         0.856
_refine_diff_density_min         -1.392
_refine_diff_density_rms         0.380

