# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1973679'
loop_
_audit_author_name
_audit_author_address
'Longqi Yang'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2019-12-23 deposited with the CCDC.	2020-02-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            Ba13Zn7In12S38
_chemical_melting_point          'not measured'
_chemical_formula_moiety         Ba13Zn7In12S38
_chemical_formula_sum            'Ba13 In12 S38 Zn7'
_chemical_formula_weight         4839.13

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           121
_space_group_name_H-M_alt        'I -4 2 m'
_space_group_name_Hall           'I -4 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'
'y, -x, -z'
'-y, x, -z'
'-x, y, -z'
'x, -y, -z'
'-y, -x, z'
'y, x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   16.8209(3)
_cell_length_b                   16.8209(3)
_cell_length_c                   13.0227(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3684.68(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13419
_cell_measurement_theta_min      4.6310
_cell_measurement_theta_max      31.6640

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    4.362
_exptl_crystal_F_000             4268
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    13.800
_shelx_estimated_absorpt_T_min   0.610142
_shelx_estimated_absorpt_T_max   1.000000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19523
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.957
_diffrn_reflns_theta_max         31.419
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2976
_reflns_number_gt                2948
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_max     0.911
_reflns_Friedel_fraction_full    0.997

_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       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens SHELXTL'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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     
;
 w=1/[σ²(Fo²)+(0.0100P)²+4.5949P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000668(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1282 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.007(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2976
_refine_ls_number_parameters     98
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0129
_refine_ls_R_factor_gt           0.0127
_refine_ls_wR_factor_ref         0.0271
_refine_ls_wR_factor_gt          0.0270
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.044
_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 0.35409(2) 0.64591(2) 0.23061(2) 0.01272(6) Uani 1 2 d S T P . .
Ba2 Ba 0.72263(2) 1.0000 0.0000 0.01420(6) Uani 1 2 d S T P . .
Ba3 Ba 0.72293(2) 1.0000 0.5000 0.01434(6) Uani 1 2 d S T P . .
Ba4 Ba 0.5000 0.5000 0.5000 0.03230(18) Uani 1 8 d S T P . .
In1 In 0.5000 1.0000 0.2500 0.01252(8) Uani 1 4 d S T P . .
In2 In 0.72708(2) 0.72708(2) 0.48246(2) 0.01208(7) Uani 1 2 d S T P . .
In3 In 0.60633(2) 0.60633(2) 0.19124(3) 0.01988(8) Uani 1 2 d S T P . .
In4 In 0.5000 0.5000 0.0000 0.044(7) Uani 0.358(7) 8 d S T P . .
Zn1 Zn 0.62612(2) 0.81503(2) 0.23489(3) 0.01285(8) Uani 0.875 1 d . . P . .
In5 In 0.62612(2) 0.81503(2) 0.23489(3) 0.01285(8) Uani 0.125 1 d . . P . .
S1 S 0.67375(5) 0.84368(5) 0.39767(6) 0.01302(15) Uani 1 1 d . . . . .
S2 S 0.60700(5) 0.60700(5) 0.00071(9) 0.01187(19) Uani 1 2 d S T P . .
S3 S 0.52572(5) 0.71787(5) 0.24963(7) 0.01295(14) Uani 1 1 d . . . . .
S4 S 0.73320(5) 0.73320(5) 0.15878(8) 0.0117(2) Uani 1 2 d S T P . .
S5 S 0.58540(5) 0.92012(5) 0.13455(6) 0.01357(16) Uani 1 1 d . . . . .
S6 S 0.62778(5) 0.62778(5) 0.52560(9) 0.0138(2) Uani 1 2 d S T P . .
S7 S 0.5000 0.5000 0.2335(2) 0.0274(4) Uani 1 4 d S T P . .
In44 In 0.5000 0.5000 0.0220(5) 0.0075(16) Uiso 0.321(4) 4 d S . 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 S3 3.1403(8) 7_665 ?
Ba1 S3 3.1403(8) . ?
Ba1 S2 3.1514(12) 4_655 ?
Ba1 S6 3.2039(12) 4_656 ?
Ba1 S4 3.2164(12) 11_465 ?
Ba1 S1 3.4674(10) 11_465 ?
Ba1 S1 3.4674(10) 14_465 ?
Ba1 S7 3.4712(3) . ?
Ba1 Zn1 3.9164(4) 11_465 ?
Ba1 In5 3.9164(4) 11_465 ?
Ba1 Zn1 3.9164(4) 14_465 ?
Ba1 In5 3.9164(4) 14_465 ?
Ba2 S5 3.1944(9) 6_575 ?
Ba2 S5 3.1944(9) . ?
Ba2 S6 3.3261(3) 12_655 ?
Ba2 S6 3.3261(3) 10_664 ?
Ba2 S1 3.4003(9) 15_664 ?
Ba2 S1 3.4003(9) 12_655 ?
Ba2 S3 3.4379(9) 12_655 ?
Ba2 S3 3.4379(9) 15_664 ?
Ba2 In2 3.9189(2) 12_655 ?
Ba2 In2 3.9189(2) 10_664 ?
Ba2 In5 4.1014(4) 15_664 ?
Ba2 In5 4.1014(4) 12_655 ?
Ba3 S1 3.0617(8) 6_576 ?
Ba3 S1 3.0617(8) . ?
Ba3 S5 3.3052(9) 12_655 ?
Ba3 S5 3.3052(9) 15_665 ?
Ba3 S2 3.3798(4) 12_655 ?
Ba3 S2 3.3798(4) 10_665 ?
Ba3 S3 3.4274(9) 15_665 ?
Ba3 S3 3.4274(9) 12_655 ?
Ba3 Zn1 3.7770(4) 12_655 ?
Ba3 In5 3.7770(4) 12_655 ?
Ba3 Zn1 3.7770(4) 15_665 ?
Ba3 In5 3.7770(4) 15_665 ?
Ba4 S6 3.0578(12) 2_665 ?
Ba4 S6 3.0578(12) 4_656 ?
Ba4 S6 3.0578(12) 3_566 ?
Ba4 S6 3.0579(12) . ?
Ba4 S7 3.470(3) . ?
Ba4 S7 3.470(3) 3_566 ?
Ba4 Ba2 4.6656(3) 12_645 ?
Ba4 Ba2 4.6656(3) 10_665 ?
Ba4 Ba2 4.6656(3) 9_445 ?
Ba4 Ba2 4.6656(3) 11_465 ?
In1 S5 2.4757(9) . ?
In1 S5 2.4758(9) 12_655 ?
In1 S5 2.4758(9) 2_675 ?
In1 S5 2.4758(9) 11_465 ?
In2 S1 2.4230(9) . ?
In2 S1 2.4231(9) 8 ?
In2 S6 2.4280(12) . ?
In2 S4 2.4830(11) 10_665 ?
In2 Ba2 3.9188(2) 11_465 ?
In2 Ba2 3.9188(2) 10_665 ?
In2 Ba1 4.1022(4) 12_655 ?
In3 S3 2.4366(8) . ?
In3 S3 2.4367(8) 8 ?
In3 S2 2.4813(13) . ?
In3 S7 2.5887(7) . ?
In3 In44 3.355(4) . ?
In4 In44 0.287(6) 3_565 ?
In4 S2 2.5453(11) . ?
In4 S2 2.5453(11) 2_665 ?
In4 S2 2.5453(11) 3_565 ?
In4 S2 2.5453(11) 4_655 ?
Zn1 S5 2.3024(10) . ?
Zn1 S1 2.3169(9) . ?
Zn1 S3 2.3579(9) . ?
Zn1 S4 2.4741(6) . ?
Zn1 Ba3 3.7769(4) 11_465 ?
Zn1 Ba1 3.9164(4) 12_655 ?
S1 Ba2 3.4003(9) 11_465 ?
S1 Ba1 3.4674(10) 12_655 ?
S2 In44 2.5604(13) . ?
S2 In44 2.5624(13) 3_565 ?
S2 Ba1 3.1514(12) 3_565 ?
S2 Ba3 3.3798(4) 10_664 ?
S2 Ba3 3.3798(4) 11_465 ?
S3 Ba3 3.4273(9) 11_465 ?
S3 Ba2 3.4380(9) 11_465 ?
S4 In5 2.4741(6) 8 ?
S4 Zn1 2.4741(6) 8 ?
S4 In2 2.4829(11) 10_664 ?
S4 Ba1 3.2164(12) 12_655 ?
S5 Ba3 3.3052(9) 11_465 ?
S6 Ba1 3.2040(12) 3_566 ?
S6 Ba2 3.3260(3) 11_465 ?
S6 Ba2 3.3260(3) 10_665 ?
S7 In3 2.5887(7) 2_665 ?
S7 In44 2.755(7) . ?
S7 Ba1 3.4712(3) 2_665 ?
In44 In44 0.574(12) 3_565 ?
In44 S2 2.5604(13) 2_665 ?
In44 S2 2.5625(13) 4_655 ?
In44 S2 2.5625(13) 3_565 ?
In44 In3 3.355(4) 2_665 ?

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
S3 Ba1 S3 134.63(3) 7_665 . ?
S3 Ba1 S2 87.967(18) 7_665 4_655 ?
S3 Ba1 S2 87.966(18) . 4_655 ?
S3 Ba1 S6 82.588(19) 7_665 4_656 ?
S3 Ba1 S6 82.589(19) . 4_656 ?
S2 Ba1 S6 155.18(3) 4_655 4_656 ?
S3 Ba1 S4 107.589(16) 7_665 11_465 ?
S3 Ba1 S4 107.590(16) . 11_465 ?
S2 Ba1 S4 133.69(3) 4_655 11_465 ?
S6 Ba1 S4 71.13(3) 4_656 11_465 ?
S3 Ba1 S1 145.37(2) 7_665 11_465 ?
S3 Ba1 S1 75.36(2) . 11_465 ?
S2 Ba1 S1 74.43(2) 4_655 11_465 ?
S6 Ba1 S1 124.44(2) 4_656 11_465 ?
S4 Ba1 S1 68.33(2) 11_465 11_465 ?
S3 Ba1 S1 75.36(2) 7_665 14_465 ?
S3 Ba1 S1 145.37(2) . 14_465 ?
S2 Ba1 S1 74.43(2) 4_655 14_465 ?
S6 Ba1 S1 124.44(2) 4_656 14_465 ?
S4 Ba1 S1 68.33(2) 11_465 14_465 ?
S1 Ba1 S1 71.31(3) 11_465 14_465 ?
S3 Ba1 S7 67.769(16) 7_665 . ?
S3 Ba1 S7 67.769(16) . . ?
S2 Ba1 S7 73.55(5) 4_655 . ?
S6 Ba1 S7 81.63(5) 4_656 . ?
S4 Ba1 S7 152.76(5) 11_465 . ?
S1 Ba1 S7 131.27(3) 11_465 . ?
S1 Ba1 S7 131.27(3) 14_465 . ?
S3 Ba1 Zn1 145.735(17) 7_665 11_465 ?
S3 Ba1 Zn1 76.570(16) . 11_465 ?
S2 Ba1 Zn1 110.356(19) 4_655 11_465 ?
S6 Ba1 Zn1 89.744(19) 4_656 11_465 ?
S4 Ba1 Zn1 39.061(10) 11_465 11_465 ?
S1 Ba1 Zn1 35.925(15) 11_465 11_465 ?
S1 Ba1 Zn1 81.899(16) 14_465 11_465 ?
S7 Ba1 Zn1 144.062(11) . 11_465 ?
S3 Ba1 In5 145.735(17) 7_665 11_465 ?
S3 Ba1 In5 76.570(16) . 11_465 ?
S2 Ba1 In5 110.356(19) 4_655 11_465 ?
S6 Ba1 In5 89.744(19) 4_656 11_465 ?
S4 Ba1 In5 39.061(10) 11_465 11_465 ?
S1 Ba1 In5 35.925(15) 11_465 11_465 ?
S1 Ba1 In5 81.899(16) 14_465 11_465 ?
S7 Ba1 In5 144.062(11) . 11_465 ?
Zn1 Ba1 In5 0.000(15) 11_465 11_465 ?
S3 Ba1 Zn1 76.570(16) 7_665 14_465 ?
S3 Ba1 Zn1 145.735(17) . 14_465 ?
S2 Ba1 Zn1 110.356(19) 4_655 14_465 ?
S6 Ba1 Zn1 89.744(19) 4_656 14_465 ?
S4 Ba1 Zn1 39.061(10) 11_465 14_465 ?
S1 Ba1 Zn1 81.899(16) 11_465 14_465 ?
S1 Ba1 Zn1 35.925(15) 14_465 14_465 ?
S7 Ba1 Zn1 144.062(11) . 14_465 ?
Zn1 Ba1 Zn1 70.022(12) 11_465 14_465 ?
In5 Ba1 Zn1 70.022(12) 11_465 14_465 ?
S3 Ba1 In5 76.570(16) 7_665 14_465 ?
S3 Ba1 In5 145.735(17) . 14_465 ?
S2 Ba1 In5 110.356(19) 4_655 14_465 ?
S6 Ba1 In5 89.744(19) 4_656 14_465 ?
S4 Ba1 In5 39.061(10) 11_465 14_465 ?
S1 Ba1 In5 81.899(16) 11_465 14_465 ?
S1 Ba1 In5 35.925(15) 14_465 14_465 ?
S7 Ba1 In5 144.062(11) . 14_465 ?
Zn1 Ba1 In5 70.022(12) 11_465 14_465 ?
In5 Ba1 In5 70.022(12) 11_465 14_465 ?
Zn1 Ba1 In5 0.000(11) 14_465 14_465 ?
S5 Ba2 S5 87.46(3) 6_575 . ?
S5 Ba2 S6 102.70(3) 6_575 12_655 ?
S5 Ba2 S6 150.87(3) . 12_655 ?
S5 Ba2 S6 150.87(3) 6_575 10_664 ?
S5 Ba2 S6 102.70(3) . 10_664 ?
S6 Ba2 S6 81.68(4) 12_655 10_664 ?
S5 Ba2 S1 84.81(2) 6_575 15_664 ?
S5 Ba2 S1 67.44(2) . 15_664 ?
S6 Ba2 S1 139.85(3) 12_655 15_664 ?
S6 Ba2 S1 74.46(2) 10_664 15_664 ?
S5 Ba2 S1 67.44(2) 6_575 12_655 ?
S5 Ba2 S1 84.81(2) . 12_655 ?
S6 Ba2 S1 74.46(2) 12_655 12_655 ?
S6 Ba2 S1 139.85(3) 10_664 12_655 ?
S1 Ba2 S1 141.70(3) 15_664 12_655 ?
S5 Ba2 S3 132.66(2) 6_575 12_655 ?
S5 Ba2 S3 75.11(2) . 12_655 ?
S6 Ba2 S3 78.08(3) 12_655 12_655 ?
S6 Ba2 S3 76.47(2) 10_664 12_655 ?
S1 Ba2 S3 125.124(19) 15_664 12_655 ?
S1 Ba2 S3 67.396(19) 12_655 12_655 ?
S5 Ba2 S3 75.11(2) 6_575 15_664 ?
S5 Ba2 S3 132.66(2) . 15_664 ?
S6 Ba2 S3 76.47(2) 12_655 15_664 ?
S6 Ba2 S3 78.08(3) 10_664 15_664 ?
S1 Ba2 S3 67.396(19) 15_664 15_664 ?
S1 Ba2 S3 125.124(19) 12_655 15_664 ?
S3 Ba2 S3 146.15(3) 12_655 15_664 ?
S5 Ba2 In2 77.172(17) 6_575 12_655 ?
S5 Ba2 In2 122.277(17) . 12_655 ?
S6 Ba2 In2 38.06(2) 12_655 12_655 ?
S6 Ba2 In2 117.43(2) 10_664 12_655 ?
S1 Ba2 In2 158.657(15) 15_664 12_655 ?
S1 Ba2 In2 37.834(15) 12_655 12_655 ?
S3 Ba2 In2 76.068(14) 12_655 12_655 ?
S3 Ba2 In2 96.608(14) 15_664 12_655 ?
S5 Ba2 In2 122.277(17) 6_575 10_664 ?
S5 Ba2 In2 77.172(17) . 10_664 ?
S6 Ba2 In2 117.43(2) 12_655 10_664 ?
S6 Ba2 In2 38.06(2) 10_664 10_664 ?
S1 Ba2 In2 37.834(15) 15_664 10_664 ?
S1 Ba2 In2 158.657(15) 12_655 10_664 ?
S3 Ba2 In2 96.608(14) 12_655 10_664 ?
S3 Ba2 In2 76.068(14) 15_664 10_664 ?
In2 Ba2 In2 155.066(12) 12_655 10_664 ?
S5 Ba2 In5 69.159(16) 6_575 15_664 ?
S5 Ba2 In5 97.617(17) . 15_664 ?
S6 Ba2 In5 111.51(2) 12_655 15_664 ?
S6 Ba2 In5 82.36(2) 10_664 15_664 ?
S1 Ba2 In5 34.393(15) 15_664 15_664 ?
S1 Ba2 In5 136.372(16) 12_655 15_664 ?
S3 Ba2 In5 155.282(14) 12_655 15_664 ?
S3 Ba2 In5 35.070(14) 15_664 15_664 ?
In2 Ba2 In5 125.914(7) 12_655 15_664 ?
In2 Ba2 In5 58.676(7) 10_664 15_664 ?
S5 Ba2 In5 97.617(17) 6_575 12_655 ?
S5 Ba2 In5 69.159(16) . 12_655 ?
S6 Ba2 In5 82.36(2) 12_655 12_655 ?
S6 Ba2 In5 111.51(2) 10_664 12_655 ?
S1 Ba2 In5 136.372(16) 15_664 12_655 ?
S1 Ba2 In5 34.394(15) 12_655 12_655 ?
S3 Ba2 In5 35.070(14) 12_655 12_655 ?
S3 Ba2 In5 155.282(14) 15_664 12_655 ?
In2 Ba2 In5 58.676(7) 12_655 12_655 ?
In2 Ba2 In5 125.914(7) 10_664 12_655 ?
In5 Ba2 In5 162.229(13) 15_664 12_655 ?
S1 Ba3 S1 148.65(4) 6_576 . ?
S1 Ba3 S5 70.17(2) 6_576 12_655 ?
S1 Ba3 S5 86.89(2) . 12_655 ?
S1 Ba3 S5 86.89(2) 6_576 15_665 ?
S1 Ba3 S5 70.17(2) . 15_665 ?
S5 Ba3 S5 86.56(3) 12_655 15_665 ?
S1 Ba3 S2 76.85(3) 6_576 12_655 ?
S1 Ba3 S2 133.22(3) . 12_655 ?
S5 Ba3 S2 112.54(3) 12_655 12_655 ?
S5 Ba3 S2 148.11(3) 15_665 12_655 ?
S1 Ba3 S2 133.22(3) 6_576 10_665 ?
S1 Ba3 S2 76.85(3) . 10_665 ?
S5 Ba3 S2 148.11(3) 12_655 10_665 ?
S5 Ba3 S2 112.54(3) 15_665 10_665 ?
S2 Ba3 S2 64.35(4) 12_655 10_665 ?
S1 Ba3 S3 76.94(2) 6_576 15_665 ?
S1 Ba3 S3 112.52(2) . 15_665 ?
S5 Ba3 S3 140.28(2) 12_655 15_665 ?
S5 Ba3 S3 69.74(2) 15_665 15_665 ?
S2 Ba3 S3 79.86(2) 12_655 15_665 ?
S2 Ba3 S3 71.60(3) 10_665 15_665 ?
S1 Ba3 S3 112.52(2) 6_576 12_655 ?
S1 Ba3 S3 76.94(2) . 12_655 ?
S5 Ba3 S3 69.74(2) 12_655 12_655 ?
S5 Ba3 S3 140.28(2) 15_665 12_655 ?
S2 Ba3 S3 71.60(3) 12_655 12_655 ?
S2 Ba3 S3 79.86(2) 10_665 12_655 ?
S3 Ba3 S3 146.22(3) 15_665 12_655 ?
S1 Ba3 Zn1 79.889(17) 6_576 12_655 ?
S1 Ba3 Zn1 94.829(17) . 12_655 ?
S5 Ba3 Zn1 37.194(16) 12_655 12_655 ?
S5 Ba3 Zn1 123.394(18) 15_665 12_655 ?
S2 Ba3 Zn1 80.90(2) 12_655 12_655 ?
S2 Ba3 Zn1 116.39(2) 10_665 12_655 ?
S3 Ba3 Zn1 152.649(15) 15_665 12_655 ?
S3 Ba3 Zn1 37.818(14) 12_655 12_655 ?
S1 Ba3 In5 79.889(17) 6_576 12_655 ?
S1 Ba3 In5 94.829(17) . 12_655 ?
S5 Ba3 In5 37.194(16) 12_655 12_655 ?
S5 Ba3 In5 123.394(18) 15_665 12_655 ?
S2 Ba3 In5 80.90(2) 12_655 12_655 ?
S2 Ba3 In5 116.39(2) 10_665 12_655 ?
S3 Ba3 In5 152.649(15) 15_665 12_655 ?
S3 Ba3 In5 37.818(14) 12_655 12_655 ?
Zn1 Ba3 In5 0.000(11) 12_655 12_655 ?
S1 Ba3 Zn1 94.829(17) 6_576 15_665 ?
S1 Ba3 Zn1 79.889(17) . 15_665 ?
S5 Ba3 Zn1 123.394(18) 12_655 15_665 ?
S5 Ba3 Zn1 37.194(16) 15_665 15_665 ?
S2 Ba3 Zn1 116.39(2) 12_655 15_665 ?
S2 Ba3 Zn1 80.90(2) 10_665 15_665 ?
S3 Ba3 Zn1 37.818(14) 15_665 15_665 ?
S3 Ba3 Zn1 152.649(14) 12_655 15_665 ?
Zn1 Ba3 Zn1 160.531(14) 12_655 15_665 ?
In5 Ba3 Zn1 160.531(14) 12_655 15_665 ?
S1 Ba3 In5 94.829(17) 6_576 15_665 ?
S1 Ba3 In5 79.889(17) . 15_665 ?
S5 Ba3 In5 123.394(18) 12_655 15_665 ?
S5 Ba3 In5 37.194(16) 15_665 15_665 ?
S2 Ba3 In5 116.39(2) 12_655 15_665 ?
S2 Ba3 In5 80.90(2) 10_665 15_665 ?
S3 Ba3 In5 37.818(14) 15_665 15_665 ?
S3 Ba3 In5 152.649(14) 12_655 15_665 ?
Zn1 Ba3 In5 160.531(14) 12_655 15_665 ?
In5 Ba3 In5 160.531(14) 12_655 15_665 ?
Zn1 Ba3 In5 0.000(14) 15_665 15_665 ?
S6 Ba4 S6 90.681(5) 2_665 4_656 ?
S6 Ba4 S6 90.681(5) 2_665 3_566 ?
S6 Ba4 S6 167.48(4) 4_656 3_566 ?
S6 Ba4 S6 167.48(4) 2_665 . ?
S6 Ba4 S6 90.681(5) 4_656 . ?
S6 Ba4 S6 90.681(5) 3_566 . ?
S6 Ba4 S7 96.26(2) 2_665 . ?
S6 Ba4 S7 83.74(2) 4_656 . ?
S6 Ba4 S7 83.74(2) 3_566 . ?
S6 Ba4 S7 96.26(2) . . ?
S6 Ba4 S7 83.74(2) 2_665 3_566 ?
S6 Ba4 S7 96.26(2) 4_656 3_566 ?
S6 Ba4 S7 96.26(2) 3_566 3_566 ?
S6 Ba4 S7 83.74(2) . 3_566 ?
S7 Ba4 S7 180.0 . 3_566 ?
S6 Ba4 Ba2 45.341(2) 2_665 12_645 ?
S6 Ba4 Ba2 134.659(2) 4_656 12_645 ?
S6 Ba4 Ba2 45.341(2) 3_566 12_645 ?
S6 Ba4 Ba2 134.659(2) . 12_645 ?
S7 Ba4 Ba2 90.0 . 12_645 ?
S7 Ba4 Ba2 90.0 3_566 12_645 ?
S6 Ba4 Ba2 134.659(2) 2_665 10_665 ?
S6 Ba4 Ba2 134.659(2) 4_656 10_665 ?
S6 Ba4 Ba2 45.341(2) 3_566 10_665 ?
S6 Ba4 Ba2 45.341(3) . 10_665 ?
S7 Ba4 Ba2 90.0 . 10_665 ?
S7 Ba4 Ba2 90.0 3_566 10_665 ?
Ba2 Ba4 Ba2 90.0 12_645 10_665 ?
S6 Ba4 Ba2 45.341(2) 2_665 9_445 ?
S6 Ba4 Ba2 45.341(2) 4_656 9_445 ?
S6 Ba4 Ba2 134.659(2) 3_566 9_445 ?
S6 Ba4 Ba2 134.659(2) . 9_445 ?
S7 Ba4 Ba2 90.0 . 9_445 ?
S7 Ba4 Ba2 90.0 3_566 9_445 ?
Ba2 Ba4 Ba2 90.0 12_645 9_445 ?
Ba2 Ba4 Ba2 180.0 10_665 9_445 ?
S6 Ba4 Ba2 134.659(2) 2_665 11_465 ?
S6 Ba4 Ba2 45.341(2) 4_656 11_465 ?
S6 Ba4 Ba2 134.659(2) 3_566 11_465 ?
S6 Ba4 Ba2 45.341(2) . 11_465 ?
S7 Ba4 Ba2 90.0 . 11_465 ?
S7 Ba4 Ba2 90.0 3_566 11_465 ?
Ba2 Ba4 Ba2 180.0 12_645 11_465 ?
Ba2 Ba4 Ba2 90.0 10_665 11_465 ?
Ba2 Ba4 Ba2 90.0 9_445 11_465 ?
S5 In1 S5 111.64(2) . 12_655 ?
S5 In1 S5 105.22(4) . 2_675 ?
S5 In1 S5 111.64(2) 12_655 2_675 ?
S5 In1 S5 111.64(2) . 11_465 ?
S5 In1 S5 105.22(4) 12_655 11_465 ?
S5 In1 S5 111.64(2) 2_675 11_465 ?
S1 In2 S1 113.05(5) . 8 ?
S1 In2 S6 114.06(3) . . ?
S1 In2 S6 114.06(3) 8 . ?
S1 In2 S4 107.65(3) . 10_665 ?
S1 In2 S4 107.65(3) 8 10_665 ?
S6 In2 S4 98.99(4) . 10_665 ?
S1 In2 Ba2 59.40(2) . 11_465 ?
S1 In2 Ba2 153.57(2) 8 11_465 ?
S6 In2 Ba2 57.623(6) . 11_465 ?
S4 In2 Ba2 98.646(16) 10_665 11_465 ?
S1 In2 Ba2 153.57(2) . 10_665 ?
S1 In2 Ba2 59.40(2) 8 10_665 ?
S6 In2 Ba2 57.623(6) . 10_665 ?
S4 In2 Ba2 98.646(16) 10_665 10_665 ?
Ba2 In2 Ba2 114.671(12) 11_465 10_665 ?
S1 In2 Ba1 57.52(2) . 12_655 ?
S1 In2 Ba1 57.52(2) 8 12_655 ?
S6 In2 Ba1 150.82(3) . 12_655 ?
S4 In2 Ba1 110.19(3) 10_665 12_655 ?
Ba2 In2 Ba1 115.761(6) 11_465 12_655 ?
Ba2 In2 Ba1 115.760(6) 10_665 12_655 ?
S3 In3 S3 139.43(4) . 8 ?
S3 In3 S2 108.13(2) . . ?
S3 In3 S2 108.13(2) 8 . ?
S3 In3 S7 94.66(3) . . ?
S3 In3 S7 94.65(3) 8 . ?
S2 In3 S7 102.66(6) . . ?
S3 In3 In44 108.60(2) . . ?
S3 In3 In44 108.60(2) 8 . ?
S2 In3 In44 49.30(8) . . ?
S7 In3 In44 53.35(10) . . ?
In44 In4 S2 90.21(3) 3_565 . ?
In44 In4 S2 90.21(3) 3_565 2_665 ?
S2 In4 S2 179.59(5) . 2_665 ?
In44 In4 S2 89.79(3) 3_565 3_565 ?
S2 In4 S2 90.0 . 3_565 ?
S2 In4 S2 90.0 2_665 3_565 ?
In44 In4 S2 89.79(3) 3_565 4_655 ?
S2 In4 S2 90.0 . 4_655 ?
S2 In4 S2 90.0 2_665 4_655 ?
S2 In4 S2 179.59(5) 3_565 4_655 ?
S5 Zn1 S1 117.54(3) . . ?
S5 Zn1 S3 111.42(3) . . ?
S1 Zn1 S3 108.50(3) . . ?
S5 Zn1 S4 114.61(3) . . ?
S1 Zn1 S4 103.33(4) . . ?
S3 Zn1 S4 99.69(4) . . ?
S5 Zn1 Ba3 60.20(2) . 11_465 ?
S1 Zn1 Ba3 166.03(3) . 11_465 ?
S3 Zn1 Ba3 63.03(2) . 11_465 ?
S4 Zn1 Ba3 89.45(3) . 11_465 ?
S5 Zn1 Ba1 103.16(2) . 12_655 ?
S1 Zn1 Ba1 61.41(2) . 12_655 ?
S3 Zn1 Ba1 143.92(2) . 12_655 ?
S4 Zn1 Ba1 55.01(3) . 12_655 ?
Ba3 Zn1 Ba1 132.164(11) 11_465 12_655 ?
Zn1 S1 In2 112.12(4) . . ?
Zn1 S1 Ba3 132.09(4) . . ?
In2 S1 Ba3 113.38(3) . . ?
Zn1 S1 Ba2 89.61(3) . 11_465 ?
In2 S1 Ba2 82.76(3) . 11_465 ?
Ba3 S1 Ba2 110.08(3) . 11_465 ?
Zn1 S1 Ba1 82.66(3) . 12_655 ?
In2 S1 Ba1 86.36(3) . 12_655 ?
Ba3 S1 Ba1 85.98(2) . 12_655 ?
Ba2 S1 Ba1 163.20(3) 11_465 12_655 ?
In3 S2 In4 89.84(4) . . ?
In3 S2 In44 83.41(14) . . ?
In4 S2 In44 6.43(13) . . ?
In3 S2 In44 96.27(14) . 3_565 ?
In4 S2 In44 6.43(13) . 3_565 ?
In44 S2 In44 12.9(3) . 3_565 ?
In3 S2 Ba1 163.28(5) . 3_565 ?
In4 S2 Ba1 106.88(4) . 3_565 ?
In44 S2 Ba1 113.31(14) . 3_565 ?
In44 S2 Ba1 100.45(14) 3_565 3_565 ?
In3 S2 Ba3 90.24(2) . 10_664 ?
In4 S2 Ba3 102.824(19) . 10_664 ?
In44 S2 Ba3 102.765(19) . 10_664 ?
In44 S2 Ba3 102.719(19) 3_565 10_664 ?
Ba1 S2 Ba3 86.11(2) 3_565 10_664 ?
In3 S2 Ba3 90.24(2) . 11_465 ?
In4 S2 Ba3 102.824(19) . 11_465 ?
In44 S2 Ba3 102.765(19) . 11_465 ?
In44 S2 Ba3 102.719(19) 3_565 11_465 ?
Ba1 S2 Ba3 86.11(2) 3_565 11_465 ?
Ba3 S2 Ba3 154.35(4) 10_664 11_465 ?
Zn1 S3 In3 96.30(3) . . ?
Zn1 S3 Ba1 156.81(4) . . ?
In3 S3 Ba1 100.96(3) . . ?
Zn1 S3 Ba3 79.15(2) . 11_465 ?
In3 S3 Ba3 89.88(3) . 11_465 ?
Ba1 S3 Ba3 85.47(2) . 11_465 ?
Zn1 S3 Ba2 88.03(3) . 11_465 ?
In3 S3 Ba2 126.17(3) . 11_465 ?
Ba1 S3 Ba2 94.09(2) . 11_465 ?
Ba3 S3 Ba2 143.04(3) 11_465 11_465 ?
Zn1 S4 In5 130.51(5) . 8 ?
Zn1 S4 Zn1 130.51(5) . 8 ?
In5 S4 Zn1 0.00(2) 8 8 ?
Zn1 S4 In2 114.62(2) . 10_664 ?
In5 S4 In2 114.62(2) 8 10_664 ?
Zn1 S4 In2 114.62(2) 8 10_664 ?
Zn1 S4 Ba1 85.93(3) . 12_655 ?
In5 S4 Ba1 85.93(3) 8 12_655 ?
Zn1 S4 Ba1 85.93(3) 8 12_655 ?
In2 S4 Ba1 94.24(4) 10_664 12_655 ?
Zn1 S5 In1 104.16(3) . . ?
Zn1 S5 Ba2 114.79(3) . . ?
In1 S5 Ba2 121.61(3) . . ?
Zn1 S5 Ba3 82.60(3) . 11_465 ?
In1 S5 Ba3 117.70(3) . 11_465 ?
Ba2 S5 Ba3 109.24(2) . 11_465 ?
In2 S6 Ba4 160.36(5) . . ?
In2 S6 Ba1 95.64(4) . 3_566 ?
Ba4 S6 Ba1 104.00(3) . 3_566 ?
In2 S6 Ba2 84.31(2) . 11_465 ?
Ba4 S6 Ba2 93.82(2) . 11_465 ?
Ba1 S6 Ba2 95.10(2) 3_566 11_465 ?
In2 S6 Ba2 84.31(2) . 10_665 ?
Ba4 S6 Ba2 93.82(2) . 10_665 ?
Ba1 S6 Ba2 95.10(2) 3_566 10_665 ?
Ba2 S6 Ba2 165.40(4) 11_465 10_665 ?
In3 S7 In3 155.42(11) . 2_665 ?
In3 S7 In44 77.71(6) . . ?
In3 S7 In44 77.71(6) 2_665 . ?
In3 S7 Ba4 102.29(6) . . ?
In3 S7 Ba4 102.29(6) 2_665 . ?
In44 S7 Ba4 180.0 . . ?
In3 S7 Ba1 89.866(10) . . ?
In3 S7 Ba1 89.866(10) 2_665 . ?
In44 S7 Ba1 89.37(4) . . ?
Ba4 S7 Ba1 90.63(4) . . ?
In3 S7 Ba1 89.865(10) . 2_665 ?
In3 S7 Ba1 89.865(10) 2_665 2_665 ?
In44 S7 Ba1 89.37(4) . 2_665 ?
Ba4 S7 Ba1 90.63(4) . 2_665 ?
Ba1 S7 Ba1 178.74(9) . 2_665 ?
In44 In44 S2 83.78(14) 3_565 . ?
In44 In44 S2 83.78(14) 3_565 2_665 ?
S2 In44 S2 167.6(3) . 2_665 ?
In44 In44 S2 83.37(14) 3_565 4_655 ?
S2 In44 S2 89.28(3) . 4_655 ?
S2 In44 S2 89.28(3) 2_665 4_655 ?
In44 In44 S2 83.37(14) 3_565 3_565 ?
S2 In44 S2 89.28(3) . 3_565 ?
S2 In44 S2 89.28(3) 2_665 3_565 ?
S2 In44 S2 166.7(3) 4_655 3_565 ?
In44 In44 S7 180.0 3_565 . ?
S2 In44 S7 96.22(14) . . ?
S2 In44 S7 96.22(14) 2_665 . ?
S2 In44 S7 96.63(14) 4_655 . ?
S2 In44 S7 96.63(14) 3_565 . ?
In44 In44 In3 131.06(8) 3_565 . ?
S2 In44 In3 47.29(6) . . ?
S2 In44 In3 145.2(2) 2_665 . ?
S2 In44 In3 94.35(8) 4_655 . ?
S2 In44 In3 94.35(8) 3_565 . ?
S7 In44 In3 48.94(8) . . ?
In44 In44 In3 131.06(8) 3_565 2_665 ?
S2 In44 In3 145.2(2) . 2_665 ?
S2 In44 In3 47.29(6) 2_665 2_665 ?
S2 In44 In3 94.35(8) 4_655 2_665 ?
S2 In44 In3 94.35(8) 3_565 2_665 ?
S7 In44 In3 48.94(8) . 2_665 ?
In3 In44 In3 97.87(16) . 2_665 ?

_refine_diff_density_max         0.921
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.120

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_f
_database_code_depnum_ccdc_archive 'CCDC 1973680'
loop_
_audit_author_name
_audit_author_address
'Longqi Yang'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2019-12-23 deposited with the CCDC.	2020-02-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Ba6 In6 Se19 Zn4'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'Ba6 In6 Se19 Zn4'
_chemical_formula_sum            'Ba6 In6 Se19 Zn4'
_chemical_formula_weight         3274.68

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_H-M_alt        'P -4 21 m'
_space_group_name_Hall           'P -4 2ab'

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

_cell_length_a                   17.3358(8)
_cell_length_b                   17.3358(8)
_cell_length_c                   6.6949(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2012.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5521
_cell_measurement_theta_min      4.4910
_cell_measurement_theta_max      31.1970

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    5.405
_exptl_crystal_F_000             2792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    28.649
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.34345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
CrysAlisPro 1.171.39.23b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15737
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.846
_diffrn_reflns_theta_max         31.570
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3151
_reflns_number_gt                2992
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.712
_reflns_Friedel_fraction_max     0.860
_reflns_Friedel_fraction_full    0.996

_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       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens SHELXTL'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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     
;
 w=1/[σ²(Fo²)+(0.0091P)²+6.0396P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00065(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1217 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.010(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3151
_refine_ls_number_parameters     101
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0448
_refine_ls_wR_factor_gt          0.0441
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.038
_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 0.63671(2) 0.13671(2) 1.08628(9) 0.01228(13) Uani 1 2 d S T P . .
Ba2 Ba 0.49227(2) 0.27301(3) -0.46064(7) 0.01500(10) Uani 1 1 d . . . . .
In1 In 0.5000 0.5000 0.0000 0.0130(2) Uani 1 4 d S T P . .
In2 In 0.89895(3) 0.39895(3) 0.08043(13) 0.01472(19) Uani 0.729(4) 2 d S T P .
.
Zn6 Zn 0.89895(3) 0.39895(3) 0.08043(13) 0.01472(19) Uani 0.271(4) 2 d S T P .
.
In3 In 0.68313(3) 0.36044(3) -0.04912(10) 0.01238(13) Uani 0.5597(19) 1 d . . P
. .
Zn7 Zn 0.68313(3) 0.36044(3) -0.04912(10) 0.01238(13) Uani 0.4403(19) 1 d . . P
. .
In4 In 1.0000 0.5000 -0.4611(10) 0.0131(15) Uani 0.353(4) 4 d S T P . .
Zn1 Zn 0.77213(4) 0.27213(4) 0.43025(17) 0.0140(2) Uani 0.848(4) 2 d S T P . .
In5 In 0.77213(4) 0.27213(4) 0.43025(17) 0.0140(2) Uani 0.152(4) 2 d S T P . .
Se1 Se 1.0000 0.5000 -0.0577(2) 0.0104(2) Uani 1 4 d S T P . .
Se2 Se 0.87542(4) 0.37542(4) 0.45194(17) 0.01072(18) Uani 1 2 d S T P . .
Se3 Se 0.57839(4) 0.41984(4) -0.25305(11) 0.01249(14) Uani 1 1 d . . . . .
Se4 Se 0.78043(4) 0.46914(4) -0.04042(12) 0.01353(14) Uani 1 1 d . . . . .
Se5 Se 0.65060(4) 0.32020(4) 0.29613(11) 0.01207(14) Uani 1 1 d . . . . .
Se6 Se 0.90099(4) 0.59901(4) -0.56496(16) 0.01155(19) Uani 1 2 d S T P . .
Se7 Se 0.74032(4) 0.24032(4) 0.78193(17) 0.0140(2) Uani 1 2 d S T P . .
In44 In 1.0128(3) 0.5128(3) -0.4626(7) 0.0138(16) Uiso 0.3236(18) 2 d S . 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 Se4 3.2552(7) 5_646 ?
Ba1 Se4 3.2552(7) 3_566 ?
Ba1 Se7 3.2565(12) . ?
Ba1 Se6 3.3353(12) 3_566 ?
Ba1 Se1 3.3570(6) 3_566 ?
Ba1 Se5 3.4858(9) 8_546 ?
Ba1 Se5 3.4858(9) 1_556 ?
Ba1 Se6 3.6106(12) 3_565 ?
Ba1 In5 4.0406(13) 1_556 ?
Ba1 In3 4.0636(8) 1_556 ?
Ba1 In3 4.0636(8) 8_546 ?
Ba1 Ba2 4.5885(6) 1_557 ?
Ba2 Se3 3.2619(8) . ?
Ba2 Se2 3.2753(5) 3_565 ?
Ba2 Se5 3.2947(8) 1_554 ?
Ba2 Se5 3.4445(9) 3_565 ?
Ba2 Se3 3.4477(9) 3_564 ?
Ba2 Se4 3.4895(10) 3_564 ?
Ba2 Se4 3.5031(10) 3_565 ?
Ba2 Se6 3.5429(5) 3_564 ?
Ba2 Zn1 3.9010(8) 3_565 ?
Ba2 In5 3.9010(8) 3_565 ?
Ba2 In3 4.0710(8) 3_564 ?
Ba2 Ba1 4.5885(6) 1_553 ?
In1 Se3 2.5784(7) . ?
In1 Se3 2.5784(7) 4_655 ?
In1 Se3 2.5784(7) 2_665 ?
In1 Se3 2.5784(7) 3_565 ?
In2 Se4 2.5212(8) . ?
In2 Se4 2.5212(8) 8_545 ?
In2 Se2 2.5532(14) . ?
In2 Se1 2.6445(10) . ?
In3 Se5 2.4794(10) . ?
In3 Se3 2.4942(10) . ?
In3 Se4 2.5298(9) . ?
In3 Se7 2.5688(9) 1_554 ?
In3 Ba1 4.0636(8) 1_554 ?
In3 Ba2 4.0711(8) 4_654 ?
In4 In44 0.314(8) 2_765 ?
In4 Se6 2.525(2) 2_765 ?
In4 Se6 2.525(2) . ?
In4 Se1 2.701(6) . ?
In4 Se2 3.1093(16) 1_554 ?
In4 Se2 3.1093(16) 2_764 ?
Zn1 Se5 2.4371(9) . ?
Zn1 Se5 2.4371(9) 8_545 ?
Zn1 Se7 2.4802(16) . ?
Zn1 Se2 2.5365(15) . ?
Zn1 Ba2 3.9010(8) 4_655 ?
Zn1 Ba2 3.9010(8) 6 ?
Se1 Zn6 2.6445(10) 2_765 ?
Se1 In2 2.6445(10) 2_765 ?
Se1 In44 2.729(5) . ?
Se1 In44 2.729(5) 2_765 ?
Se1 Ba1 3.3571(6) 4_656 ?
Se1 Ba1 3.3571(6) 3_666 ?
Se2 In44 2.799(8) 2_766 ?
Se2 In4 3.1093(16) 1_556 ?
Se2 Ba2 3.2753(5) 4_655 ?
Se2 Ba2 3.2753(5) 6 ?
Se3 Ba2 3.4478(9) 4_654 ?
Se4 Ba1 3.2552(7) 4_656 ?
Se4 Ba2 3.4896(10) 4_654 ?
Se4 Ba2 3.5031(10) 4_655 ?
Se5 Ba2 3.2947(8) 1_556 ?
Se5 Ba2 3.4445(9) 4_655 ?
Se5 Ba1 3.4858(9) 1_554 ?
Se6 In44 2.5417(19) . ?
Se6 In44 2.5417(19) 2_765 ?
Se6 Ba1 3.3353(12) 4_656 ?
Se6 Ba2 3.5429(5) 5_654 ?
Se6 Ba2 3.5429(5) 4_654 ?
Se6 Ba1 3.6105(12) 4_655 ?
Se7 Zn7 2.5688(9) 1_556 ?
Se7 In3 2.5688(9) 1_556 ?
Se7 Zn7 2.5688(9) 8_546 ?
Se7 In3 2.5688(9) 8_546 ?
In44 In44 0.629(16) 2_765 ?
In44 Se6 2.5416(18) 2_765 ?
In44 Se2 2.799(8) 2_764 ?

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
Se4 Ba1 Se4 141.14(3) 5_646 3_566 ?
Se4 Ba1 Se7 100.941(19) 5_646 . ?
Se4 Ba1 Se7 100.941(19) 3_566 . ?
Se4 Ba1 Se6 90.13(2) 5_646 3_566 ?
Se4 Ba1 Se6 90.13(2) 3_566 3_566 ?
Se7 Ba1 Se6 144.82(3) . 3_566 ?
Se4 Ba1 Se1 71.105(16) 5_646 3_566 ?
Se4 Ba1 Se1 71.105(16) 3_566 3_566 ?
Se7 Ba1 Se1 138.00(4) . 3_566 ?
Se6 Ba1 Se1 77.18(3) 3_566 3_566 ?
Se4 Ba1 Se5 72.359(18) 5_646 8_546 ?
Se4 Ba1 Se5 145.28(2) 3_566 8_546 ?
Se7 Ba1 Se5 73.19(2) . 8_546 ?
Se6 Ba1 Se5 78.76(2) 3_566 8_546 ?
Se1 Ba1 Se5 135.72(2) 3_566 8_546 ?
Se4 Ba1 Se5 145.28(2) 5_646 1_556 ?
Se4 Ba1 Se5 72.359(18) 3_566 1_556 ?
Se7 Ba1 Se5 73.19(2) . 1_556 ?
Se6 Ba1 Se5 78.76(2) 3_566 1_556 ?
Se1 Ba1 Se5 135.72(2) 3_566 1_556 ?
Se5 Ba1 Se5 73.23(3) 8_546 1_556 ?
Se4 Ba1 Se6 80.047(19) 5_646 3_565 ?
Se4 Ba1 Se6 80.047(19) 3_566 3_565 ?
Se7 Ba1 Se6 66.10(3) . 3_565 ?
Se6 Ba1 Se6 149.08(4) 3_566 3_565 ?
Se1 Ba1 Se6 71.90(3) 3_566 3_565 ?
Se5 Ba1 Se6 124.56(2) 8_546 3_565 ?
Se5 Ba1 Se6 124.56(2) 1_556 3_565 ?
Se4 Ba1 In5 108.413(17) 5_646 1_556 ?
Se4 Ba1 In5 108.413(17) 3_566 1_556 ?
Se7 Ba1 In5 73.48(3) . 1_556 ?
Se6 Ba1 In5 71.34(3) 3_566 1_556 ?
Se1 Ba1 In5 148.52(3) 3_566 1_556 ?
Se5 Ba1 In5 36.864(14) 8_546 1_556 ?
Se5 Ba1 In5 36.864(14) 1_556 1_556 ?
Se6 Ba1 In5 139.58(3) 3_565 1_556 ?
Se4 Ba1 In3 138.02(2) 5_646 1_556 ?
Se4 Ba1 In3 74.602(17) 3_566 1_556 ?
Se7 Ba1 In3 39.169(15) . 1_556 ?
Se6 Ba1 In3 116.12(2) 3_566 1_556 ?
Se1 Ba1 In3 143.218(17) 3_566 1_556 ?
Se5 Ba1 In3 80.982(19) 8_546 1_556 ?
Se5 Ba1 In3 37.364(16) 1_556 1_556 ?
Se6 Ba1 In3 89.60(2) 3_565 1_556 ?
In5 Ba1 In3 57.146(17) 1_556 1_556 ?
Se4 Ba1 In3 74.602(17) 5_646 8_546 ?
Se4 Ba1 In3 138.02(2) 3_566 8_546 ?
Se7 Ba1 In3 39.169(15) . 8_546 ?
Se6 Ba1 In3 116.12(2) 3_566 8_546 ?
Se1 Ba1 In3 143.218(17) 3_566 8_546 ?
Se5 Ba1 In3 37.364(16) 8_546 8_546 ?
Se5 Ba1 In3 80.982(19) 1_556 8_546 ?
Se6 Ba1 In3 89.60(2) 3_565 8_546 ?
In5 Ba1 In3 57.146(17) 1_556 8_546 ?
In3 Ba1 In3 64.673(19) 1_556 8_546 ?
Se4 Ba1 Ba2 139.70(2) 5_646 1_557 ?
Se4 Ba1 Ba2 49.317(17) 3_566 1_557 ?
Se7 Ba1 Ba2 115.506(16) . 1_557 ?
Se6 Ba1 Ba2 50.118(9) 3_566 1_557 ?
Se1 Ba1 Ba2 90.913(19) 3_566 1_557 ?
Se5 Ba1 Ba2 101.30(2) 8_546 1_557 ?
Se5 Ba1 Ba2 45.679(13) 1_556 1_557 ?
Se6 Ba1 Ba2 129.307(10) 3_565 1_557 ?
In5 Ba1 Ba2 68.967(14) 1_556 1_557 ?
In3 Ba1 Ba2 76.351(12) 1_556 1_557 ?
In3 Ba1 Ba2 124.496(17) 8_546 1_557 ?
Se3 Ba2 Se2 152.69(3) . 3_565 ?
Se3 Ba2 Se5 68.62(2) . 1_554 ?
Se2 Ba2 Se5 135.98(3) 3_565 1_554 ?
Se3 Ba2 Se5 87.71(2) . 3_565 ?
Se2 Ba2 Se5 76.16(2) 3_565 3_565 ?
Se5 Ba2 Se5 141.63(2) 1_554 3_565 ?
Se3 Ba2 Se3 79.66(3) . 3_564 ?
Se2 Ba2 Se3 111.82(3) 3_565 3_564 ?
Se5 Ba2 Se3 80.97(2) 1_554 3_564 ?
Se5 Ba2 Se3 64.857(18) 3_565 3_564 ?
Se3 Ba2 Se4 131.88(2) . 3_564 ?
Se2 Ba2 Se4 74.78(3) 3_565 3_564 ?
Se5 Ba2 Se4 71.85(2) 1_554 3_564 ?
Se5 Ba2 Se4 107.98(2) 3_565 3_564 ?
Se3 Ba2 Se4 67.933(19) 3_564 3_564 ?
Se3 Ba2 Se4 81.42(2) . 3_565 ?
Se2 Ba2 Se4 72.81(2) 3_565 3_565 ?
Se5 Ba2 Se4 129.37(2) 1_554 3_565 ?
Se5 Ba2 Se4 72.325(18) 3_565 3_565 ?
Se3 Ba2 Se4 133.50(2) 3_564 3_565 ?
Se4 Ba2 Se4 146.44(3) 3_564 3_565 ?
Se3 Ba2 Se6 113.88(2) . 3_564 ?
Se2 Ba2 Se6 69.71(2) 3_565 3_564 ?
Se5 Ba2 Se6 78.48(2) 1_554 3_564 ?
Se5 Ba2 Se6 139.83(2) 3_565 3_564 ?
Se3 Ba2 Se6 148.57(3) 3_564 3_564 ?
Se4 Ba2 Se6 83.12(2) 3_564 3_564 ?
Se4 Ba2 Se6 77.78(2) 3_565 3_564 ?
Se3 Ba2 Zn1 125.60(2) . 3_565 ?
Se2 Ba2 Zn1 40.22(2) 3_565 3_565 ?
Se5 Ba2 Zn1 152.95(3) 1_554 3_565 ?
Se5 Ba2 Zn1 38.119(19) 3_565 3_565 ?
Se3 Ba2 Zn1 79.78(2) 3_564 3_565 ?
Se4 Ba2 Zn1 83.35(2) 3_564 3_565 ?
Se4 Ba2 Zn1 77.59(2) 3_565 3_565 ?
Se6 Ba2 Zn1 109.73(2) 3_564 3_565 ?
Se3 Ba2 In5 125.60(2) . 3_565 ?
Se2 Ba2 In5 40.22(2) 3_565 3_565 ?
Se5 Ba2 In5 152.95(3) 1_554 3_565 ?
Se5 Ba2 In5 38.119(19) 3_565 3_565 ?
Se3 Ba2 In5 79.78(2) 3_564 3_565 ?
Se4 Ba2 In5 83.35(2) 3_564 3_565 ?
Se4 Ba2 In5 77.59(2) 3_565 3_565 ?
Se6 Ba2 In5 109.73(2) 3_564 3_565 ?
Zn1 Ba2 In5 0.00(3) 3_565 3_565 ?
Se3 Ba2 In3 117.04(2) . 3_564 ?
Se2 Ba2 In3 79.27(2) 3_565 3_564 ?
Se5 Ba2 In3 91.306(19) 1_554 3_564 ?
Se5 Ba2 In3 72.533(18) 3_565 3_564 ?
Se3 Ba2 In3 37.605(16) 3_564 3_564 ?
Se4 Ba2 In3 38.125(15) 3_564 3_564 ?
Se4 Ba2 In3 139.215(19) 3_565 3_564 ?
Se6 Ba2 In3 119.42(2) 3_564 3_564 ?
Zn1 Ba2 In3 61.99(2) 3_565 3_564 ?
In5 Ba2 In3 61.99(2) 3_565 3_564 ?
Se3 Ba2 Ba1 115.704(18) . 1_553 ?
Se2 Ba2 Ba1 86.83(2) 3_565 1_553 ?
Se5 Ba2 Ba1 49.194(16) 1_554 1_553 ?
Se5 Ba2 Ba1 151.878(19) 3_565 1_553 ?
Se3 Ba2 Ba1 102.472(18) 3_564 1_553 ?
Se4 Ba2 Ba1 45.023(14) 3_564 1_553 ?
Se4 Ba2 Ba1 124.009(17) 3_565 1_553 ?
Se6 Ba2 Ba1 46.253(19) 3_564 1_553 ?
Zn1 Ba2 Ba1 117.71(2) 3_565 1_553 ?
In5 Ba2 Ba1 117.71(2) 3_565 1_553 ?
In3 Ba2 Ba1 82.505(14) 3_564 1_553 ?
Se3 In1 Se3 115.577(18) . 4_655 ?
Se3 In1 Se3 97.85(3) . 2_665 ?
Se3 In1 Se3 115.576(18) 4_655 2_665 ?
Se3 In1 Se3 115.577(18) . 3_565 ?
Se3 In1 Se3 97.85(3) 4_655 3_565 ?
Se3 In1 Se3 115.576(18) 2_665 3_565 ?
Se4 In2 Se4 133.13(5) . 8_545 ?
Se4 In2 Se2 105.04(3) . . ?
Se4 In2 Se2 105.04(3) 8_545 . ?
Se4 In2 Se1 96.19(3) . . ?
Se4 In2 Se1 96.19(3) 8_545 . ?
Se2 In2 Se1 123.53(5) . . ?
Se5 In3 Se3 117.44(3) . . ?
Se5 In3 Se4 109.86(3) . . ?
Se3 In3 Se4 100.98(3) . . ?
Se5 In3 Se7 105.68(3) . 1_554 ?
Se3 In3 Se7 112.00(4) . 1_554 ?
Se4 In3 Se7 110.89(4) . 1_554 ?
Se5 In3 Ba1 58.56(2) . 1_554 ?
Se3 In3 Ba1 111.84(3) . 1_554 ?
Se4 In3 Ba1 146.92(3) . 1_554 ?
Se7 In3 Ba1 53.20(3) 1_554 1_554 ?
Se5 In3 Ba2 162.18(3) . 4_654 ?
Se3 In3 Ba2 57.51(2) . 4_654 ?
Se4 In3 Ba2 58.39(2) . 4_654 ?
Se7 In3 Ba2 91.60(3) 1_554 4_654 ?
Ba1 In3 Ba2 138.82(2) 1_554 4_654 ?
In44 In4 Se6 89.5(5) 2_765 2_765 ?
In44 In4 Se6 89.5(5) 2_765 . ?
Se6 In4 Se6 148.0(3) 2_765 . ?
In44 In4 Se1 91.8(19) 2_765 . ?
Se6 In4 Se1 105.98(14) 2_765 . ?
Se6 In4 Se1 105.98(14) . . ?
In44 In4 Se2 9.0(18) 2_765 1_554 ?
Se6 In4 Se2 87.05(6) 2_765 1_554 ?
Se6 In4 Se2 87.05(6) . 1_554 ?
Se1 In4 Se2 100.79(12) . 1_554 ?
In44 In4 Se2 167(2) 2_765 2_764 ?
Se6 In4 Se2 87.05(6) 2_765 2_764 ?
Se6 In4 Se2 87.05(6) . 2_764 ?
Se1 In4 Se2 100.79(12) . 2_764 ?
Se2 In4 Se2 158.4(2) 1_554 2_764 ?
Se5 Zn1 Se5 117.10(6) . 8_545 ?
Se5 Zn1 Se7 103.51(4) . . ?
Se5 Zn1 Se7 103.51(4) 8_545 . ?
Se5 Zn1 Se2 112.95(3) . . ?
Se5 Zn1 Se2 112.95(3) 8_545 . ?
Se7 Zn1 Se2 105.04(5) . . ?
Se5 Zn1 Ba2 60.74(2) . 4_655 ?
Se5 Zn1 Ba2 158.99(5) 8_545 4_655 ?
Se7 Zn1 Ba2 97.09(3) . 4_655 ?
Se2 Zn1 Ba2 56.496(15) . 4_655 ?
Se5 Zn1 Ba2 158.99(5) . 6 ?
Se5 Zn1 Ba2 60.74(2) 8_545 6 ?
Se7 Zn1 Ba2 97.09(3) . 6 ?
Se2 Zn1 Ba2 56.496(15) . 6 ?
Ba2 Zn1 Ba2 112.94(3) 4_655 6 ?
In2 Se1 Zn6 139.06(7) . 2_765 ?
In2 Se1 In2 139.06(7) . 2_765 ?
Zn6 Se1 In2 0.00(4) 2_765 2_765 ?
In2 Se1 In4 110.47(3) . . ?
Zn6 Se1 In4 110.47(3) 2_765 . ?
In2 Se1 In4 110.47(3) 2_765 . ?
In2 Se1 In44 117.08(17) . . ?
Zn6 Se1 In44 103.86(17) 2_765 . ?
In2 Se1 In44 103.86(17) 2_765 . ?
In4 Se1 In44 6.61(17) . . ?
In2 Se1 In44 103.86(17) . 2_765 ?
Zn6 Se1 In44 117.09(17) 2_765 2_765 ?
In2 Se1 In44 117.09(17) 2_765 2_765 ?
In4 Se1 In44 6.61(17) . 2_765 ?
In44 Se1 In44 13.2(3) . 2_765 ?
In2 Se1 Ba1 91.141(8) . 4_656 ?
Zn6 Se1 Ba1 91.141(8) 2_765 4_656 ?
In2 Se1 Ba1 91.141(8) 2_765 4_656 ?
In4 Se1 Ba1 86.73(3) . 4_656 ?
In44 Se1 Ba1 86.76(3) . 4_656 ?
In44 Se1 Ba1 86.76(3) 2_765 4_656 ?
In2 Se1 Ba1 91.141(8) . 3_666 ?
Zn6 Se1 Ba1 91.141(8) 2_765 3_666 ?
In2 Se1 Ba1 91.141(8) 2_765 3_666 ?
In4 Se1 Ba1 86.73(3) . 3_666 ?
In44 Se1 Ba1 86.76(3) . 3_666 ?
In44 Se1 Ba1 86.76(3) 2_765 3_666 ?
Ba1 Se1 Ba1 173.47(5) 4_656 3_666 ?
Zn1 Se2 In2 99.78(5) . . ?
Zn1 Se2 In44 171.49(11) . 2_766 ?
In2 Se2 In44 88.74(10) . 2_766 ?
Zn1 Se2 In4 172.49(13) . 1_556 ?
In2 Se2 In4 87.73(12) . 1_556 ?
In44 Se2 In4 1.0(2) 2_766 1_556 ?
Zn1 Se2 Ba2 83.283(18) . 4_655 ?
In2 Se2 Ba2 92.52(2) . 4_655 ?
In44 Se2 Ba2 96.433(18) 2_766 4_655 ?
In4 Se2 Ba2 96.474(19) 1_556 4_655 ?
Zn1 Se2 Ba2 83.283(18) . 6 ?
In2 Se2 Ba2 92.52(2) . 6 ?
In44 Se2 Ba2 96.433(18) 2_766 6 ?
In4 Se2 Ba2 96.474(19) 1_556 6 ?
Ba2 Se2 Ba2 166.27(4) 4_655 6 ?
In3 Se3 In1 104.27(3) . . ?
In3 Se3 Ba2 104.14(3) . . ?
In1 Se3 Ba2 117.34(3) . . ?
In3 Se3 Ba2 84.88(3) . 4_654 ?
In1 Se3 Ba2 124.25(3) . 4_654 ?
Ba2 Se3 Ba2 112.91(2) . 4_654 ?
In2 Se4 In3 101.03(3) . . ?
In2 Se4 Ba1 95.82(3) . 4_656 ?
In3 Se4 Ba1 163.10(3) . 4_656 ?
In2 Se4 Ba2 125.38(3) . 4_654 ?
In3 Se4 Ba2 83.48(3) . 4_654 ?
Ba1 Se4 Ba2 85.66(2) 4_656 4_654 ?
In2 Se4 Ba2 87.91(3) . 4_655 ?
In3 Se4 Ba2 86.04(3) . 4_655 ?
Ba1 Se4 Ba2 96.02(2) 4_656 4_655 ?
Ba2 Se4 Ba2 146.44(3) 4_654 4_655 ?
Zn1 Se5 In3 104.07(4) . . ?
Zn1 Se5 Ba2 116.95(4) . 1_556 ?
In3 Se5 Ba2 136.06(3) . 1_556 ?
Zn1 Se5 Ba2 81.14(3) . 4_655 ?
In3 Se5 Ba2 88.11(3) . 4_655 ?
Ba2 Se5 Ba2 112.17(2) 1_556 4_655 ?
Zn1 Se5 Ba1 84.04(3) . 1_554 ?
In3 Se5 Ba1 84.07(3) . 1_554 ?
Ba2 Se5 Ba1 85.13(2) 1_556 1_554 ?
Ba2 Se5 Ba1 161.03(2) 4_655 1_554 ?
In4 Se6 In44 7.10(18) . . ?
In4 Se6 In44 7.11(18) . 2_765 ?
In44 Se6 In44 14.2(4) . 2_765 ?
In4 Se6 Ba1 90.11(14) . 4_656 ?
In44 Se6 Ba1 90.32(10) . 4_656 ?
In44 Se6 Ba1 90.32(10) 2_765 4_656 ?
In4 Se6 Ba2 102.15(2) . 5_654 ?
In44 Se6 Ba2 95.11(18) . 5_654 ?
In44 Se6 Ba2 109.23(18) 2_765 5_654 ?
Ba1 Se6 Ba2 83.629(19) 4_656 5_654 ?
In4 Se6 Ba2 102.15(2) . 4_654 ?
In44 Se6 Ba2 109.23(18) . 4_654 ?
In44 Se6 Ba2 95.11(18) 2_765 4_654 ?
Ba1 Se6 Ba2 83.629(19) 4_656 4_654 ?
Ba2 Se6 Ba2 152.50(3) 5_654 4_654 ?
In4 Se6 Ba1 120.81(14) . 4_655 ?
In44 Se6 Ba1 120.34(10) . 4_655 ?
In44 Se6 Ba1 120.34(10) 2_765 4_655 ?
Ba1 Se6 Ba1 149.08(4) 4_656 4_655 ?
Ba2 Se6 Ba1 89.266(19) 5_654 4_655 ?
Ba2 Se6 Ba1 89.266(19) 4_654 4_655 ?
Zn1 Se7 Zn7 108.88(3) . 1_556 ?
Zn1 Se7 In3 108.88(3) . 1_556 ?
Zn7 Se7 In3 0.00(4) 1_556 1_556 ?
Zn1 Se7 Zn7 108.88(3) . 8_546 ?
Zn7 Se7 Zn7 115.59(5) 1_556 8_546 ?
In3 Se7 Zn7 115.59(5) 1_556 8_546 ?
Zn1 Se7 In3 108.88(3) . 8_546 ?
Zn7 Se7 In3 115.59(5) 1_556 8_546 ?
In3 Se7 In3 115.59(5) 1_556 8_546 ?
Zn7 Se7 In3 0.00(2) 8_546 8_546 ?
Zn1 Se7 Ba1 147.06(5) . . ?
Zn7 Se7 Ba1 87.63(3) 1_556 . ?
In3 Se7 Ba1 87.63(3) 1_556 . ?
Zn7 Se7 Ba1 87.63(3) 8_546 . ?
In3 Se7 Ba1 87.63(3) 8_546 . ?
In44 In44 Se6 82.90(17) 2_765 2_765 ?
In44 In44 Se6 82.90(18) 2_765 . ?
Se6 In44 Se6 145.5(2) 2_765 . ?
In44 In44 Se1 83.39(17) 2_765 . ?
Se6 In44 Se1 104.69(11) 2_765 . ?
Se6 In44 Se1 104.69(11) . . ?
In44 In44 Se2 168.21(10) 2_765 2_764 ?
Se6 In44 Se2 93.78(17) 2_765 2_764 ?
Se6 In44 Se2 93.78(17) . 2_764 ?
Se1 In44 Se2 108.4(2) . 2_764 ?

_refine_diff_density_max         1.606
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.201

_shelxl_version_number           2013-2

