# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# 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 1476330'
_audit_update_record             
;
2016-04-24 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba3 Cl2 Cs Ga4.51 In0.49 Se10'
_chemical_formula_weight         1775.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I-4

loop_
_symmetry_equiv_pos_as_xyz
'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'

_cell_length_a                   8.7444(4)
_cell_length_b                   8.7444(4)
_cell_length_c                   15.7319(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1202.93(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2273
_cell_measurement_theta_min      2.5894
_cell_measurement_theta_max      27.4778

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1521
_exptl_absorpt_coefficient_mu    27.086
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7380
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3999
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         27.48
_reflns_number_total             1146
_reflns_number_gt                1101
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0020P)²+70.5976P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00085(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_number_reflns         1146
_refine_ls_number_parameters     54
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0819
_refine_ls_wR_factor_gt          0.0428
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_restrained_S_all      1.212
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba Ba 0.26120(10) 0.37040(12) 0.36381(6) 0.0269(3) Uani 0.75 1 d P . .
Cs Cs 0.26120(10) 0.37040(12) 0.36381(6) 0.0269(3) Uani 0.25 1 d P . .
In1 In 0.0000 0.5000 0.7500 0.0136(8) Uani 0.28(2) 4 d SP . .
Ga1 Ga 0.0000 0.5000 0.7500 0.0136(8) Uani 0.72(2) 4 d SP . .
In2 In 0.40277(16) 0.30896(17) 0.08456(9) 0.0132(5) Uani 0.052(15) 1 d P . .
Ga2 Ga 0.40277(16) 0.30896(17) 0.08456(9) 0.0132(5) Uani 0.948(15) 1 d P . .
Se1 Se 0.28621(16) 0.12258(17) 0.17593(9) 0.0193(3) Uani 1 1 d . . .
Se2 Se 0.18786(16) 0.41375(16) 0.00803(10) 0.0201(3) Uani 1 1 d . . .
Se3 Se 0.0000 0.0000 0.32143(15) 0.0305(6) Uani 1 2 d S . .
Cl1 Cl 0.0000 0.5000 0.2500 0.041(2) Uani 1 4 d S . .
Cl2 Cl 0.0000 0.0000 0.0000 0.0358(19) Uani 1 4 d S . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba Cl1 3.1156(9) . ?
Ba Cl2 3.1992(10) 5 ?
Ba Se2 3.3941(18) 6 ?
Ba Se1 3.5003(17) 7 ?
Ba Se1 3.6716(19) . ?
Ba Se2 3.6818(18) 7_455 ?
Ba Se2 3.7565(18) 8 ?
Ba Se3 3.760(2) 7 ?
Ba Se1 3.8267(18) 8 ?
Ba In2 4.0715(17) 6 ?
Ba Cs 4.752(2) 2_665 ?
Ba Ba 4.752(2) 2_665 ?
In1 Se1 2.4499(15) 3_566 ?
In1 Se1 2.4499(15) 5_455 ?
In1 Se1 2.4499(15) 6 ?
In1 Se1 2.4499(15) 4_556 ?
In1 Cs 4.2493(10) 4_556 ?
In1 Cs 4.2493(10) 3_566 ?
In1 Cs 4.2493(10) 5_455 ?
In1 Cs 4.2493(10) 6 ?
In2 Se3 2.388(2) 7 ?
In2 Se1 2.400(2) . ?
In2 Se2 2.412(2) 4_655 ?
In2 Se2 2.4126(19) . ?
In2 Cs 4.0715(17) 6_554 ?
In2 Ba 4.0715(17) 6_554 ?
In2 Cs 4.2139(18) 7 ?
Se1 Ga1 2.4499(15) 5_544 ?
Se1 In1 2.4499(15) 5_544 ?
Se1 Cs 3.5003(17) 8_545 ?
Se1 Ba 3.5003(17) 8_545 ?
Se1 Cs 3.8267(18) 7_455 ?
Se1 Ba 3.8267(18) 7_455 ?
Se2 Ga2 2.412(2) 3_565 ?
Se2 In2 2.412(2) 3_565 ?
Se2 Ba 3.3941(18) 6_554 ?
Se2 Cs 3.3941(18) 6_554 ?
Se2 Ba 3.6818(18) 8 ?
Se2 Cs 3.6818(18) 8 ?
Se2 Cs 3.7565(18) 7_455 ?
Se2 Ba 3.7565(18) 7_455 ?
Se3 Ga2 2.388(2) 8_545 ?
Se3 In2 2.388(2) 8_545 ?
Se3 Ga2 2.388(2) 7_455 ?
Se3 In2 2.388(2) 7_455 ?
Se3 Ba 3.760(2) 8_545 ?
Se3 Cs 3.760(2) 8_545 ?
Se3 Cs 3.760(2) 7_455 ?
Se3 Ba 3.760(2) 7_455 ?
Se3 Cs 4.0190(11) 2 ?
Cl1 Cs 3.1156(9) 7_455 ?
Cl1 Ba 3.1156(9) 7_455 ?
Cl1 Ba 3.1156(9) 2_565 ?
Cl1 Cs 3.1156(9) 2_565 ?
Cl1 Cs 3.1156(9) 8 ?
Cl1 Ba 3.1156(9) 8 ?
Cl2 Cs 3.1992(10) 5_444 ?
Cl2 Ba 3.1992(10) 5_444 ?
Cl2 Cs 3.1992(10) 7_455 ?
Cl2 Ba 3.1992(10) 7_455 ?
Cl2 Cs 3.1992(10) 8_545 ?
Cl2 Ba 3.1992(10) 8_545 ?
Cl2 Ba 3.1992(10) 6_554 ?
Cl2 Cs 3.1992(10) 6_554 ?

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
Cl1 Ba Cl2 137.27(3) . 5 ?
Cl1 Ba Se2 138.30(4) . 6 ?
Cl2 Ba Se2 74.10(3) 5 6 ?
Cl1 Ba Se1 134.55(4) . 7 ?
Cl2 Ba Se1 70.67(3) 5 7 ?
Se2 Ba Se1 73.41(4) 6 7 ?
Cl1 Ba Se1 78.21(3) . . ?
Cl2 Ba Se1 135.18(4) 5 . ?
Se2 Ba Se1 95.64(4) 6 . ?
Se1 Ba Se1 64.63(5) 7 . ?
Cl1 Ba Se2 76.12(3) . 7_455 ?
Cl2 Ba Se2 102.76(3) 5 7_455 ?
Se2 Ba Se2 68.96(4) 6 7_455 ?
Se1 Ba Se2 142.06(4) 7 7_455 ?
Se1 Ba Se2 114.10(4) . 7_455 ?
Cl1 Ba Se2 74.99(3) . 8 ?
Cl2 Ba Se2 69.18(3) 5 8 ?
Se2 Ba Se2 103.63(3) 6 8 ?
Se1 Ba Se2 138.82(4) 7 8 ?
Se1 Ba Se2 153.19(4) . 8 ?
Se2 Ba Se2 58.15(4) 7_455 8 ?
Cl1 Ba Se3 81.50(3) . 7 ?
Cl2 Ba Se3 92.85(3) 5 7 ?
Se2 Ba Se3 131.75(4) 6 7 ?
Se1 Ba Se3 58.54(3) 7 7 ?
Se1 Ba Se3 61.37(3) . 7 ?
Se2 Ba Se3 157.58(4) 7_455 7 ?
Se2 Ba Se3 114.80(3) 8 7 ?
Cl1 Ba Se1 75.83(3) . 8 ?
Cl2 Ba Se1 66.39(3) 5 8 ?
Se2 Ba Se1 140.35(4) 6 8 ?
Se1 Ba Se1 95.90(4) 7 8 ?
Se1 Ba Se1 114.42(3) . 8 ?
Se2 Ba Se1 116.11(4) 7_455 8 ?
Se2 Ba Se1 59.58(3) 8 8 ?
Se3 Ba Se1 55.91(3) 7 8 ?
Cl1 Ba In2 111.85(3) . 6 ?
Cl2 Ba In2 78.17(3) 5 6 ?
Se2 Ba In2 36.29(3) 6 6 ?
Se1 Ba In2 108.64(4) 7 6 ?
Se1 Ba In2 118.70(4) . 6 ?
Se2 Ba In2 35.80(3) 7_455 6 ?
Se2 Ba In2 71.55(3) 8 6 ?
Se3 Ba In2 166.61(4) 7 6 ?
Se1 Ba In2 126.79(4) 8 6 ?
Cl1 Ba Cs 118.09(3) . 2_665 ?
Cl2 Ba Cs 42.045(18) 5 2_665 ?
Se2 Ba Cs 103.52(3) 6 2_665 ?
Se1 Ba Cs 52.64(3) 7 2_665 ?
Se1 Ba Cs 103.25(3) . 2_665 ?
Se2 Ba Cs 142.31(3) 7_455 2_665 ?
Se2 Ba Cs 90.31(3) 8 2_665 ?
Se3 Ba Cs 50.81(3) 7 2_665 ?
Se1 Ba Cs 46.64(3) 8 2_665 ?
In2 Ba Cs 119.56(2) 6 2_665 ?
Cl1 Ba Ba 118.09(3) . 2_665 ?
Cl2 Ba Ba 42.045(18) 5 2_665 ?
Se2 Ba Ba 103.52(3) 6 2_665 ?
Se1 Ba Ba 52.64(3) 7 2_665 ?
Se1 Ba Ba 103.25(3) . 2_665 ?
Se2 Ba Ba 142.31(3) 7_455 2_665 ?
Se2 Ba Ba 90.31(3) 8 2_665 ?
Se3 Ba Ba 50.81(3) 7 2_665 ?
Se1 Ba Ba 46.64(3) 8 2_665 ?
In2 Ba Ba 119.56(2) 6 2_665 ?
Cs Ba Ba 0.00(3) 2_665 2_665 ?
Se1 In1 Se1 103.08(3) 3_566 5_455 ?
Se1 In1 Se1 103.08(3) 3_566 6 ?
Se1 In1 Se1 123.19(7) 5_455 6 ?
Se1 In1 Se1 123.20(7) 3_566 4_556 ?
Se1 In1 Se1 103.08(3) 5_455 4_556 ?
Se1 In1 Se1 103.08(3) 6 4_556 ?
Se1 In1 Cs 155.35(4) 3_566 4_556 ?
Se1 In1 Cs 55.45(4) 5_455 4_556 ?
Se1 In1 Cs 99.57(4) 6 4_556 ?
Se1 In1 Cs 59.46(4) 4_556 4_556 ?
Se1 In1 Cs 59.46(4) 3_566 3_566 ?
Se1 In1 Cs 99.57(4) 5_455 3_566 ?
Se1 In1 Cs 55.45(4) 6 3_566 ?
Se1 In1 Cs 155.35(4) 4_556 3_566 ?
Cs In1 Cs 130.16(3) 4_556 3_566 ?
Se1 In1 Cs 55.45(4) 3_566 5_455 ?
Se1 In1 Cs 59.46(4) 5_455 5_455 ?
Se1 In1 Cs 155.35(4) 6 5_455 ?
Se1 In1 Cs 99.57(3) 4_556 5_455 ?
Cs In1 Cs 100.226(10) 4_556 5_455 ?
Cs In1 Cs 100.226(10) 3_566 5_455 ?
Se1 In1 Cs 99.57(3) 3_566 6 ?
Se1 In1 Cs 155.35(4) 5_455 6 ?
Se1 In1 Cs 59.46(4) 6 6 ?
Se1 In1 Cs 55.45(4) 4_556 6 ?
Cs In1 Cs 100.226(10) 4_556 6 ?
Cs In1 Cs 100.226(10) 3_566 6 ?
Cs In1 Cs 130.16(3) 5_455 6 ?
Se3 In2 Se1 104.80(8) 7 . ?
Se3 In2 Se2 116.39(7) 7 4_655 ?
Se1 In2 Se2 110.25(8) . 4_655 ?
Se3 In2 Se2 108.71(7) 7 . ?
Se1 In2 Se2 103.06(7) . . ?
Se2 In2 Se2 112.55(6) 4_655 . ?
Se3 In2 Cs 157.41(7) 7 6_554 ?
Se1 In2 Cs 95.72(6) . 6_554 ?
Se2 In2 Cs 63.26(5) 4_655 6_554 ?
Se2 In2 Cs 56.38(5) . 6_554 ?
Se3 In2 Ba 157.41(7) 7 6_554 ?
Se1 In2 Ba 95.72(6) . 6_554 ?
Se2 In2 Ba 63.26(5) 4_655 6_554 ?
Se2 In2 Ba 56.38(5) . 6_554 ?
Cs In2 Ba 0.000(14) 6_554 6_554 ?
Se3 In2 Cs 68.71(3) 7 7 ?
Se1 In2 Cs 101.41(5) . 7 ?
Se2 In2 Cs 53.63(5) 4_655 7 ?
Se2 In2 Cs 155.14(6) . 7 ?
Cs In2 Cs 116.75(4) 6_554 7 ?
Ba In2 Cs 116.75(4) 6_554 7 ?
In2 Se1 Ga1 104.94(6) . 5_544 ?
In2 Se1 In1 104.94(6) . 5_544 ?
Ga1 Se1 In1 0.0 5_544 5_544 ?
In2 Se1 Cs 132.24(7) . 8_545 ?
Ga1 Se1 Cs 89.34(5) 5_544 8_545 ?
In1 Se1 Cs 89.34(5) 5_544 8_545 ?
In2 Se1 Ba 132.24(7) . 8_545 ?
Ga1 Se1 Ba 89.34(5) 5_544 8_545 ?
In1 Se1 Ba 89.34(5) 5_544 8_545 ?
Cs Se1 Ba 0.00(3) 8_545 8_545 ?
In2 Se1 Ba 96.12(6) . . ?
Ga1 Se1 Ba 85.45(4) 5_544 . ?
In1 Se1 Ba 85.45(4) 5_544 . ?
Cs Se1 Ba 130.79(4) 8_545 . ?
Ba Se1 Ba 130.79(4) 8_545 . ?
In2 Se1 Cs 97.20(5) . 7_455 ?
Ga1 Se1 Cs 156.77(5) 5_544 7_455 ?
In1 Se1 Cs 156.77(5) 5_544 7_455 ?
Cs Se1 Cs 80.73(4) 8_545 7_455 ?
Ba Se1 Cs 80.73(4) 8_545 7_455 ?
Ba Se1 Cs 85.31(4) . 7_455 ?
In2 Se1 Ba 97.20(5) . 7_455 ?
Ga1 Se1 Ba 156.77(5) 5_544 7_455 ?
In1 Se1 Ba 156.77(5) 5_544 7_455 ?
Cs Se1 Ba 80.73(4) 8_545 7_455 ?
Ba Se1 Ba 80.73(4) 8_545 7_455 ?
Ba Se1 Ba 85.31(4) . 7_455 ?
Cs Se1 Ba 0.00(3) 7_455 7_455 ?
Ga2 Se2 In2 0.00(8) 3_565 3_565 ?
Ga2 Se2 In2 102.24(8) 3_565 . ?
In2 Se2 In2 102.24(8) 3_565 . ?
Ga2 Se2 Ba 91.47(6) 3_565 6_554 ?
In2 Se2 Ba 91.47(6) 3_565 6_554 ?
In2 Se2 Ba 87.33(6) . 6_554 ?
Ga2 Se2 Cs 91.47(6) 3_565 6_554 ?
In2 Se2 Cs 91.47(6) 3_565 6_554 ?
In2 Se2 Cs 87.33(6) . 6_554 ?
Ba Se2 Cs 0.00(4) 6_554 6_554 ?
Ga2 Se2 Ba 80.94(5) 3_565 8 ?
In2 Se2 Ba 80.94(5) 3_565 8 ?
In2 Se2 Ba 98.51(6) . 8 ?
Ba Se2 Ba 171.24(5) 6_554 8 ?
Cs Se2 Ba 171.24(5) 6_554 8 ?
Ga2 Se2 Cs 80.94(5) 3_565 8 ?
In2 Se2 Cs 80.94(5) 3_565 8 ?
In2 Se2 Cs 98.51(6) . 8 ?
Ba Se2 Cs 171.24(5) 6_554 8 ?
Cs Se2 Cs 171.24(5) 6_554 8 ?
Ba Se2 Cs 0.00(4) 8 8 ?
Ga2 Se2 Cs 156.85(6) 3_565 7_455 ?
In2 Se2 Cs 156.85(6) 3_565 7_455 ?
In2 Se2 Cs 98.81(6) . 7_455 ?
Ba Se2 Cs 99.07(5) 6_554 7_455 ?
Cs Se2 Cs 99.07(5) 6_554 7_455 ?
Ba Se2 Cs 86.55(4) 8 7_455 ?
Cs Se2 Cs 86.55(4) 8 7_455 ?
Ga2 Se2 Ba 156.85(6) 3_565 7_455 ?
In2 Se2 Ba 156.85(6) 3_565 7_455 ?
In2 Se2 Ba 98.81(6) . 7_455 ?
Ba Se2 Ba 99.07(5) 6_554 7_455 ?
Cs Se2 Ba 99.07(5) 6_554 7_455 ?
Ba Se2 Ba 86.55(4) 8 7_455 ?
Cs Se2 Ba 86.55(4) 8 7_455 ?
Cs Se2 Ba 0.00(3) 7_455 7_455 ?
Ga2 Se3 In2 0.00(8) 8_545 8_545 ?
Ga2 Se3 Ga2 103.45(12) 8_545 7_455 ?
In2 Se3 Ga2 103.45(12) 8_545 7_455 ?
Ga2 Se3 In2 103.45(12) 8_545 7_455 ?
In2 Se3 In2 103.45(12) 8_545 7_455 ?
Ga2 Se3 In2 0.00(7) 7_455 7_455 ?
Ga2 Se3 Ba 94.10(4) 8_545 8_545 ?
In2 Se3 Ba 94.10(4) 8_545 8_545 ?
Ga2 Se3 Ba 152.71(5) 7_455 8_545 ?
In2 Se3 Ba 152.71(5) 7_455 8_545 ?
Ga2 Se3 Cs 94.10(4) 8_545 8_545 ?
In2 Se3 Cs 94.10(4) 8_545 8_545 ?
Ga2 Se3 Cs 152.71(5) 7_455 8_545 ?
In2 Se3 Cs 152.71(5) 7_455 8_545 ?
Ba Se3 Cs 0.00(3) 8_545 8_545 ?
Ga2 Se3 Cs 152.71(5) 8_545 7_455 ?
In2 Se3 Cs 152.71(5) 8_545 7_455 ?
Ga2 Se3 Cs 94.10(4) 7_455 7_455 ?
In2 Se3 Cs 94.10(4) 7_455 7_455 ?
Ba Se3 Cs 78.38(6) 8_545 7_455 ?
Cs Se3 Cs 78.38(6) 8_545 7_455 ?
Ga2 Se3 Ba 152.71(5) 8_545 7_455 ?
In2 Se3 Ba 152.71(5) 8_545 7_455 ?
Ga2 Se3 Ba 94.10(4) 7_455 7_455 ?
In2 Se3 Ba 94.10(4) 7_455 7_455 ?
Ba Se3 Ba 78.38(6) 8_545 7_455 ?
Cs Se3 Ba 78.38(6) 8_545 7_455 ?
Cs Se3 Ba 0.00(3) 7_455 7_455 ?
Ga2 Se3 Cs 90.45(5) 8_545 2 ?
In2 Se3 Cs 90.45(5) 8_545 2 ?
Ga2 Se3 Cs 77.68(4) 7_455 2 ?
In2 Se3 Cs 77.68(4) 7_455 2 ?
Ba Se3 Cs 81.51(3) 8_545 2 ?
Cs Se3 Cs 81.51(3) 8_545 2 ?
Cs Se3 Cs 113.88(4) 7_455 2 ?
Ba Se3 Cs 113.88(4) 7_455 2 ?
Cs Cl1 Ba 0.00(5) 7_455 7_455 ?
Cs Cl1 Ba 109.284(18) 7_455 . ?
Ba Cl1 Ba 109.284(18) 7_455 . ?
Cs Cl1 Ba 109.283(18) 7_455 2_565 ?
Ba Cl1 Ba 109.283(18) 7_455 2_565 ?
Ba Cl1 Ba 109.85(4) . 2_565 ?
Cs Cl1 Cs 109.283(18) 7_455 2_565 ?
Ba Cl1 Cs 109.283(18) 7_455 2_565 ?
Ba Cl1 Cs 109.85(4) . 2_565 ?
Ba Cl1 Cs 0.00(2) 2_565 2_565 ?
Cs Cl1 Cs 109.85(4) 7_455 8 ?
Ba Cl1 Cs 109.85(4) 7_455 8 ?
Ba Cl1 Cs 109.283(18) . 8 ?
Ba Cl1 Cs 109.284(18) 2_565 8 ?
Cs Cl1 Cs 109.284(18) 2_565 8 ?
Cs Cl1 Ba 109.85(4) 7_455 8 ?
Ba Cl1 Ba 109.85(4) 7_455 8 ?
Ba Cl1 Ba 109.283(18) . 8 ?
Ba Cl1 Ba 109.284(18) 2_565 8 ?
Cs Cl1 Ba 109.284(18) 2_565 8 ?
Cs Cl1 Ba 0.00(4) 8 8 ?
Cs Cl2 Ba 0.00(3) 5_444 5_444 ?
Cs Cl2 Cs 116.65(2) 5_444 7_455 ?
Ba Cl2 Cs 116.65(2) 5_444 7_455 ?
Cs Cl2 Ba 116.65(2) 5_444 7_455 ?
Ba Cl2 Ba 116.65(2) 5_444 7_455 ?
Cs Cl2 Ba 0.00(4) 7_455 7_455 ?
Cs Cl2 Cs 116.65(2) 5_444 8_545 ?
Ba Cl2 Cs 116.65(2) 5_444 8_545 ?
Cs Cl2 Cs 95.91(4) 7_455 8_545 ?
Ba Cl2 Cs 95.91(4) 7_455 8_545 ?
Cs Cl2 Ba 116.65(2) 5_444 8_545 ?
Ba Cl2 Ba 116.65(2) 5_444 8_545 ?
Cs Cl2 Ba 95.91(4) 7_455 8_545 ?
Ba Cl2 Ba 95.91(4) 7_455 8_545 ?
Cs Cl2 Ba 0.00(3) 8_545 8_545 ?
Cs Cl2 Ba 95.91(4) 5_444 6_554 ?
Ba Cl2 Ba 95.91(4) 5_444 6_554 ?
Cs Cl2 Ba 116.65(2) 7_455 6_554 ?
Ba Cl2 Ba 116.65(2) 7_455 6_554 ?
Cs Cl2 Ba 116.65(2) 8_545 6_554 ?
Ba Cl2 Ba 116.65(2) 8_545 6_554 ?
Cs Cl2 Cs 95.91(4) 5_444 6_554 ?
Ba Cl2 Cs 95.91(4) 5_444 6_554 ?
Cs Cl2 Cs 116.65(2) 7_455 6_554 ?
Ba Cl2 Cs 116.65(2) 7_455 6_554 ?
Cs Cl2 Cs 116.65(2) 8_545 6_554 ?
Ba Cl2 Cs 116.65(2) 8_545 6_554 ?
Ba Cl2 Cs 0.00(5) 6_554 6_554 ?

_diffrn_measured_fraction_theta_max 27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 27.48
_refine_diff_density_max         1.620
_refine_diff_density_min         -2.225
_refine_diff_density_rms         0.440
####################################################################### 
# 
# 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 1476331'
_audit_update_record             
;
2016-04-24 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba3 Cl2 Cs Ga4.52 In0.48 Se10'
_chemical_formula_weight         1775.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I-4

loop_
_symmetry_equiv_pos_as_xyz
'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'

_cell_length_a                   8.7459(4)
_cell_length_b                   8.7459(4)
_cell_length_c                   15.7341(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1203.51(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2265
_cell_measurement_theta_min      2.5891
_cell_measurement_theta_max      27.4739

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1521
_exptl_absorpt_coefficient_mu    27.074
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7117
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5304
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         27.47
_reflns_number_total             1381
_reflns_number_gt                1311
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0020P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_number_reflns         1381
_refine_ls_number_parameters     53
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0180
_refine_ls_wR_factor_ref         0.0351
_refine_ls_wR_factor_gt          0.0350
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba Ba 0.73857(5) 0.87051(5) 0.11397(2) 0.02472(11) Uani 0.75 1 d P . .
Cs Cs 0.73857(5) 0.87051(5) 0.11397(2) 0.02472(11) Uani 0.25 1 d P . .
In1 In 0.5000 0.5000 0.0000 0.0128(4) Uani 0.299(9) 4 d SP . .
Ga1 Ga 0.5000 0.5000 0.0000 0.0128(4) Uani 0.701(9) 4 d SP . .
In2 In 0.80894(7) 0.40267(7) 0.16567(4) 0.0120(2) Uani 0.046(5) 1 d P . .
Ga2 Ga 0.80894(7) 0.40267(7) 0.16567(4) 0.0120(2) Uani 0.954(6) 1 d P . .
Se1 Se 0.62299(7) 0.28600(8) 0.07435(4) 0.01797(16) Uani 1 1 d . . .
Se2 Se 0.91379(7) 0.18770(7) 0.24173(4) 0.01873(16) Uani 1 1 d . . .
Se3 Se 0.0000 0.5000 0.07128(6) 0.0288(3) Uani 1 2 d S . .
Cl1 Cl 0.5000 0.0000 0.2500 0.0384(10) Uani 1 4 d S . .
Cl2 Cl 0.0000 0.0000 0.0000 0.0411(10) Uani 1 4 d S . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba Cl2 3.1186(4) 1_665 ?
Ba Cl1 3.1964(4) 1_565 ?
Ba Se2 3.3963(7) 7_565 ?
Ba Se1 3.5016(8) 2_665 ?
Ba Se1 3.6758(8) 4_655 ?
Ba Se2 3.6803(8) 2_765 ?
Ba Se2 3.7531(8) 1_565 ?
Ba Se3 3.7592(9) 3_565 ?
Ba Se1 3.8230(8) 1_565 ?
Ba In2 4.0675(8) 7_565 ?
Ba Ba 4.7481(9) 2_675 ?
Ba Cs 4.7481(9) 2_675 ?
In1 Se1 2.4552(7) 3_565 ?
In1 Se1 2.4552(7) 2_665 ?
In1 Se1 2.4552(7) 4_655 ?
In1 Se1 2.4552(7) . ?
In1 Cs 4.2508(5) 2_665 ?
In1 Cs 4.2508(5) 4_655 ?
In1 Cs 4.2508(5) 3_565 ?
In2 Se3 2.3922(8) 1_655 ?
In2 Se1 2.3980(9) . ?
In2 Se2 2.4100(9) . ?
In2 Se2 2.4133(8) 7_565 ?
In2 Ba 4.0675(8) 8_645 ?
In2 Cs 4.0675(8) 8_645 ?
Se1 Cs 3.5016(8) 2_665 ?
Se1 Ba 3.5016(8) 2_665 ?
Se1 Cs 3.6758(8) 3_565 ?
Se1 Ba 3.6758(8) 3_565 ?
Se1 Cs 3.8230(8) 1_545 ?
Se1 Ba 3.8230(8) 1_545 ?
Se2 Ga2 2.4133(8) 8_645 ?
Se2 In2 2.4133(8) 8_645 ?
Se2 Cs 3.3963(7) 8_645 ?
Se2 Ba 3.3963(7) 8_645 ?
Se2 Ba 3.6803(8) 2_765 ?
Se2 Cs 3.6803(8) 2_765 ?
Se2 Ba 3.7531(8) 1_545 ?
Se2 Cs 3.7531(8) 1_545 ?
Se3 Ga2 2.3922(8) 2_665 ?
Se3 In2 2.3922(8) 2_665 ?
Se3 Ga2 2.3922(8) 1_455 ?
Se3 In2 2.3922(8) 1_455 ?
Se3 Ba 3.7592(9) 3_465 ?
Se3 Cs 3.7592(9) 3_465 ?
Se3 Cs 3.7592(9) 4_655 ?
Se3 Ba 3.7592(9) 4_655 ?
Se3 Cs 4.0224(5) 1_455 ?
Se3 Cs 4.0224(5) 2_665 ?
Cl1 Cs 3.1964(4) 8_645 ?
Cl1 Ba 3.1964(4) 8_645 ?
Cl1 Cs 3.1964(4) 2_665 ?
Cl1 Ba 3.1964(4) 2_665 ?
Cl1 Ba 3.1964(4) 1_545 ?
Cl1 Cs 3.1964(4) 1_545 ?
Cl1 Ba 3.1964(4) 7_455 ?
Cl1 Cs 3.1964(4) 7_455 ?
Cl2 Cs 3.1186(4) 2_665 ?
Cl2 Ba 3.1186(4) 2_665 ?
Cl2 Cs 3.1186(4) 4_645 ?
Cl2 Ba 3.1186(4) 4_645 ?
Cl2 Ba 3.1186(4) 3_465 ?
Cl2 Cs 3.1186(4) 3_465 ?
Cl2 Cs 3.1186(4) 1_445 ?
Cl2 Ba 3.1186(4) 1_445 ?

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
Cl2 Ba Cl1 137.301(15) 1_665 1_565 ?
Cl2 Ba Se2 138.268(18) 1_665 7_565 ?
Cl1 Ba Se2 74.113(14) 1_565 7_565 ?
Cl2 Ba Se1 134.561(16) 1_665 2_665 ?
Cl1 Ba Se1 70.624(13) 1_565 2_665 ?
Se2 Ba Se1 73.413(17) 7_565 2_665 ?
Cl2 Ba Se1 78.069(14) 1_665 4_655 ?
Cl1 Ba Se1 135.254(17) 1_565 4_655 ?
Se2 Ba Se1 95.741(18) 7_565 4_655 ?
Se1 Ba Se1 64.75(2) 2_665 4_655 ?
Cl2 Ba Se2 76.032(14) 1_665 2_765 ?
Cl1 Ba Se2 102.857(15) 1_565 2_765 ?
Se2 Ba Se2 69.01(2) 7_565 2_765 ?
Se1 Ba Se2 142.111(19) 2_665 2_765 ?
Se1 Ba Se2 114.025(18) 4_655 2_765 ?
Cl2 Ba Se2 74.942(15) 1_665 1_565 ?
Cl1 Ba Se2 69.266(13) 1_565 1_565 ?
Se2 Ba Se2 103.683(13) 7_565 1_565 ?
Se1 Ba Se2 138.855(18) 2_665 1_565 ?
Se1 Ba Se2 152.993(19) 4_655 1_565 ?
Se2 Ba Se2 58.153(18) 2_765 1_565 ?
Cl2 Ba Se3 81.473(12) 1_665 3_565 ?
Cl1 Ba Se3 92.873(15) 1_565 3_565 ?
Se2 Ba Se3 131.772(16) 7_565 3_565 ?
Se1 Ba Se3 58.568(12) 2_665 3_565 ?
Se1 Ba Se3 61.314(14) 4_655 3_565 ?
Se2 Ba Se3 157.478(16) 2_765 3_565 ?
Se2 Ba Se3 114.788(15) 1_565 3_565 ?
Cl2 Ba Se1 75.814(13) 1_665 1_565 ?
Cl1 Ba Se1 66.410(12) 1_565 1_565 ?
Se2 Ba Se1 140.376(18) 7_565 1_565 ?
Se1 Ba Se1 95.956(18) 2_665 1_565 ?
Se1 Ba Se1 114.387(13) 4_655 1_565 ?
Se2 Ba Se1 116.041(17) 2_765 1_565 ?
Se2 Ba Se1 59.517(14) 1_565 1_565 ?
Se3 Ba Se1 55.975(11) 3_565 1_565 ?
Cl2 Ba In2 111.812(16) 1_665 7_565 ?
Cl1 Ba In2 78.243(13) 1_565 7_565 ?
Se2 Ba In2 36.284(14) 7_565 7_565 ?
Se1 Ba In2 108.636(16) 2_665 7_565 ?
Se1 Ba In2 118.719(18) 4_655 7_565 ?
Se2 Ba In2 35.856(13) 2_765 7_565 ?
Se2 Ba In2 71.611(15) 1_565 7_565 ?
Se3 Ba In2 166.658(17) 3_565 7_565 ?
Se1 Ba In2 126.801(16) 1_565 7_565 ?
Cl2 Ba Ba 118.107(13) 1_665 2_675 ?
Cl1 Ba Ba 42.037(8) 1_565 2_675 ?
Se2 Ba Ba 103.539(15) 7_565 2_675 ?
Se1 Ba Ba 52.614(14) 2_665 2_675 ?
Se1 Ba Ba 103.271(13) 4_655 2_675 ?
Se2 Ba Ba 142.379(13) 2_765 2_675 ?
Se2 Ba Ba 90.358(14) 1_565 2_675 ?
Se3 Ba Ba 50.836(11) 3_565 2_675 ?
Se1 Ba Ba 46.699(12) 1_565 2_675 ?
In2 Ba Ba 119.614(12) 7_565 2_675 ?
Cl2 Ba Cs 118.107(13) 1_665 2_675 ?
Cl1 Ba Cs 42.037(8) 1_565 2_675 ?
Se2 Ba Cs 103.539(15) 7_565 2_675 ?
Se1 Ba Cs 52.614(14) 2_665 2_675 ?
Se1 Ba Cs 103.271(13) 4_655 2_675 ?
Se2 Ba Cs 142.379(13) 2_765 2_675 ?
Se2 Ba Cs 90.358(14) 1_565 2_675 ?
Se3 Ba Cs 50.836(11) 3_565 2_675 ?
Se1 Ba Cs 46.699(12) 1_565 2_675 ?
In2 Ba Cs 119.614(12) 7_565 2_675 ?
Ba Ba Cs 0.000(10) 2_675 2_675 ?
Se1 In1 Se1 103.121(12) 3_565 2_665 ?
Se1 In1 Se1 123.09(3) 3_565 4_655 ?
Se1 In1 Se1 103.121(12) 2_665 4_655 ?
Se1 In1 Se1 103.121(12) 3_565 . ?
Se1 In1 Se1 123.09(3) 2_665 . ?
Se1 In1 Se1 103.121(12) 4_655 . ?
Se1 In1 Cs 59.526(16) 3_565 2_665 ?
Se1 In1 Cs 99.502(15) 2_665 2_665 ?
Se1 In1 Cs 155.383(16) 4_655 2_665 ?
Se1 In1 Cs 55.456(16) . 2_665 ?
Se1 In1 Cs 55.456(16) 3_565 4_655 ?
Se1 In1 Cs 59.526(16) 2_665 4_655 ?
Se1 In1 Cs 99.502(15) 4_655 4_655 ?
Se1 In1 Cs 155.383(16) . 4_655 ?
Cs In1 Cs 100.250(4) 2_665 4_655 ?
Se1 In1 Cs 99.502(15) 3_565 3_565 ?
Se1 In1 Cs 155.383(16) 2_665 3_565 ?
Se1 In1 Cs 55.456(16) 4_655 3_565 ?
Se1 In1 Cs 59.526(16) . 3_565 ?
Cs In1 Cs 100.250(4) 2_665 3_565 ?
Cs In1 Cs 130.098(11) 4_655 3_565 ?
Se3 In2 Se1 104.67(3) 1_655 . ?
Se3 In2 Se2 108.67(3) 1_655 . ?
Se1 In2 Se2 102.93(3) . . ?
Se3 In2 Se2 116.42(3) 1_655 7_565 ?
Se1 In2 Se2 110.29(3) . 7_565 ?
Se2 In2 Se2 112.72(3) . 7_565 ?
Se3 In2 Ba 157.56(3) 1_655 8_645 ?
Se1 In2 Ba 95.68(3) . 8_645 ?
Se2 In2 Ba 56.51(2) . 8_645 ?
Se2 In2 Ba 63.29(2) 7_565 8_645 ?
Se3 In2 Cs 157.56(3) 1_655 8_645 ?
Se1 In2 Cs 95.68(3) . 8_645 ?
Se2 In2 Cs 56.51(2) . 8_645 ?
Se2 In2 Cs 63.29(2) 7_565 8_645 ?
Ba In2 Cs 0.000(16) 8_645 8_645 ?
In2 Se1 In1 104.97(3) . . ?
In2 Se1 Cs 132.23(3) . 2_665 ?
In1 Se1 Cs 89.27(2) . 2_665 ?
In2 Se1 Ba 132.23(3) . 2_665 ?
In1 Se1 Ba 89.27(2) . 2_665 ?
Cs Se1 Ba 0.000(19) 2_665 2_665 ?
In2 Se1 Cs 96.23(3) . 3_565 ?
In1 Se1 Cs 85.327(18) . 3_565 ?
Cs Se1 Cs 130.729(17) 2_665 3_565 ?
Ba Se1 Cs 130.729(17) 2_665 3_565 ?
In2 Se1 Ba 96.23(3) . 3_565 ?
In1 Se1 Ba 85.327(18) . 3_565 ?
Cs Se1 Ba 130.729(17) 2_665 3_565 ?
Ba Se1 Ba 130.729(17) 2_665 3_565 ?
Cs Se1 Ba 0.000(13) 3_565 3_565 ?
In2 Se1 Cs 97.32(2) . 1_545 ?
In1 Se1 Cs 156.65(2) . 1_545 ?
Cs Se1 Cs 80.687(17) 2_665 1_545 ?
Ba Se1 Cs 80.687(17) 2_665 1_545 ?
Cs Se1 Cs 85.419(18) 3_565 1_545 ?
Ba Se1 Cs 85.419(18) 3_565 1_545 ?
In2 Se1 Ba 97.32(2) . 1_545 ?
In1 Se1 Ba 156.65(2) . 1_545 ?
Cs Se1 Ba 80.687(17) 2_665 1_545 ?
Ba Se1 Ba 80.687(17) 2_665 1_545 ?
Cs Se1 Ba 85.419(18) 3_565 1_545 ?
Ba Se1 Ba 85.419(18) 3_565 1_545 ?
Cs Se1 Ba 0.000(11) 1_545 1_545 ?
In2 Se2 Ga2 102.13(4) . 8_645 ?
In2 Se2 In2 102.13(4) . 8_645 ?
Ga2 Se2 In2 0.00(2) 8_645 8_645 ?
In2 Se2 Cs 87.20(2) . 8_645 ?
Ga2 Se2 Cs 91.48(2) 8_645 8_645 ?
In2 Se2 Cs 91.48(2) 8_645 8_645 ?
In2 Se2 Ba 87.20(2) . 8_645 ?
Ga2 Se2 Ba 91.48(2) 8_645 8_645 ?
In2 Se2 Ba 91.48(2) 8_645 8_645 ?
Cs Se2 Ba 0.000(10) 8_645 8_645 ?
In2 Se2 Ba 98.69(3) . 2_765 ?
Ga2 Se2 Ba 80.85(2) 8_645 2_765 ?
In2 Se2 Ba 80.85(2) 8_645 2_765 ?
Cs Se2 Ba 171.144(19) 8_645 2_765 ?
Ba Se2 Ba 171.144(19) 8_645 2_765 ?
In2 Se2 Cs 98.69(3) . 2_765 ?
Ga2 Se2 Cs 80.85(2) 8_645 2_765 ?
In2 Se2 Cs 80.85(2) 8_645 2_765 ?
Cs Se2 Cs 171.144(19) 8_645 2_765 ?
Ba Se2 Cs 171.144(19) 8_645 2_765 ?
Ba Se2 Cs 0.000(16) 2_765 2_765 ?
In2 Se2 Ba 98.93(3) . 1_545 ?
Ga2 Se2 Ba 156.89(3) 8_645 1_545 ?
In2 Se2 Ba 156.89(3) 8_645 1_545 ?
Cs Se2 Ba 98.97(2) 8_645 1_545 ?
Ba Se2 Ba 98.97(2) 8_645 1_545 ?
Ba Se2 Ba 86.703(18) 2_765 1_545 ?
Cs Se2 Ba 86.703(18) 2_765 1_545 ?
In2 Se2 Cs 98.93(3) . 1_545 ?
Ga2 Se2 Cs 156.89(3) 8_645 1_545 ?
In2 Se2 Cs 156.89(3) 8_645 1_545 ?
Cs Se2 Cs 98.97(2) 8_645 1_545 ?
Ba Se2 Cs 98.97(2) 8_645 1_545 ?
Ba Se2 Cs 86.703(18) 2_765 1_545 ?
Cs Se2 Cs 86.703(18) 2_765 1_545 ?
Ba Se2 Cs 0.000(18) 1_545 1_545 ?
Ga2 Se3 In2 0.00(4) 2_665 2_665 ?
Ga2 Se3 Ga2 103.25(5) 2_665 1_455 ?
In2 Se3 Ga2 103.25(5) 2_665 1_455 ?
Ga2 Se3 In2 103.25(5) 2_665 1_455 ?
In2 Se3 In2 103.25(5) 2_665 1_455 ?
Ga2 Se3 In2 0.00(4) 1_455 1_455 ?
Ga2 Se3 Ba 152.79(2) 2_665 3_465 ?
In2 Se3 Ba 152.79(2) 2_665 3_465 ?
Ga2 Se3 Ba 94.209(19) 1_455 3_465 ?
In2 Se3 Ba 94.209(19) 1_455 3_465 ?
Ga2 Se3 Cs 152.79(2) 2_665 3_465 ?
In2 Se3 Cs 152.79(2) 2_665 3_465 ?
Ga2 Se3 Cs 94.209(19) 1_455 3_465 ?
In2 Se3 Cs 94.209(19) 1_455 3_465 ?
Ba Se3 Cs 0.000(14) 3_465 3_465 ?
Ga2 Se3 Cs 94.209(19) 2_665 4_655 ?
In2 Se3 Cs 94.209(19) 2_665 4_655 ?
Ga2 Se3 Cs 152.79(2) 1_455 4_655 ?
In2 Se3 Cs 152.79(2) 1_455 4_655 ?
Ba Se3 Cs 78.33(2) 3_465 4_655 ?
Cs Se3 Cs 78.33(2) 3_465 4_655 ?
Ga2 Se3 Ba 94.209(19) 2_665 4_655 ?
In2 Se3 Ba 94.209(19) 2_665 4_655 ?
Ga2 Se3 Ba 152.79(2) 1_455 4_655 ?
In2 Se3 Ba 152.79(2) 1_455 4_655 ?
Ba Se3 Ba 78.33(2) 3_465 4_655 ?
Cs Se3 Ba 78.33(2) 3_465 4_655 ?
Cs Se3 Ba 0.000(13) 4_655 4_655 ?
Ga2 Se3 Cs 90.39(2) 2_665 1_455 ?
In2 Se3 Cs 90.39(2) 2_665 1_455 ?
Ga2 Se3 Cs 77.640(19) 1_455 1_455 ?
In2 Se3 Cs 77.640(19) 1_455 1_455 ?
Ba Se3 Cs 113.914(16) 3_465 1_455 ?
Cs Se3 Cs 113.914(16) 3_465 1_455 ?
Cs Se3 Cs 81.580(13) 4_655 1_455 ?
Ba Se3 Cs 81.580(13) 4_655 1_455 ?
Ga2 Se3 Cs 77.640(19) 2_665 2_665 ?
In2 Se3 Cs 77.640(19) 2_665 2_665 ?
Ga2 Se3 Cs 90.39(2) 1_455 2_665 ?
In2 Se3 Cs 90.39(2) 1_455 2_665 ?
Ba Se3 Cs 81.580(13) 3_465 2_665 ?
Cs Se3 Cs 81.580(13) 3_465 2_665 ?
Cs Se3 Cs 113.914(16) 4_655 2_665 ?
Ba Se3 Cs 113.914(16) 4_655 2_665 ?
Cs Se3 Cs 160.77(3) 1_455 2_665 ?
Cs Cl1 Ba 0.000(10) 8_645 8_645 ?
Cs Cl1 Cs 116.639(9) 8_645 2_665 ?
Ba Cl1 Cs 116.639(9) 8_645 2_665 ?
Cs Cl1 Ba 116.639(9) 8_645 2_665 ?
Ba Cl1 Ba 116.639(9) 8_645 2_665 ?
Cs Cl1 Ba 0.000(14) 2_665 2_665 ?
Cs Cl1 Ba 116.639(9) 8_645 1_545 ?
Ba Cl1 Ba 116.639(9) 8_645 1_545 ?
Cs Cl1 Ba 95.927(16) 2_665 1_545 ?
Ba Cl1 Ba 95.927(16) 2_665 1_545 ?
Cs Cl1 Cs 116.639(9) 8_645 1_545 ?
Ba Cl1 Cs 116.639(9) 8_645 1_545 ?
Cs Cl1 Cs 95.927(16) 2_665 1_545 ?
Ba Cl1 Cs 95.927(16) 2_665 1_545 ?
Ba Cl1 Cs 0.000(18) 1_545 1_545 ?
Cs Cl1 Ba 95.927(16) 8_645 7_455 ?
Ba Cl1 Ba 95.927(16) 8_645 7_455 ?
Cs Cl1 Ba 116.639(9) 2_665 7_455 ?
Ba Cl1 Ba 116.639(9) 2_665 7_455 ?
Ba Cl1 Ba 116.639(9) 1_545 7_455 ?
Cs Cl1 Ba 116.639(9) 1_545 7_455 ?
Cs Cl1 Cs 95.927(16) 8_645 7_455 ?
Ba Cl1 Cs 95.927(16) 8_645 7_455 ?
Cs Cl1 Cs 116.639(9) 2_665 7_455 ?
Ba Cl1 Cs 116.639(9) 2_665 7_455 ?
Ba Cl1 Cs 116.639(9) 1_545 7_455 ?
Cs Cl1 Cs 116.639(9) 1_545 7_455 ?
Ba Cl1 Cs 0.000(19) 7_455 7_455 ?
Cs Cl2 Ba 0.000(11) 2_665 2_665 ?
Cs Cl2 Cs 109.306(8) 2_665 4_645 ?
Ba Cl2 Cs 109.306(8) 2_665 4_645 ?
Cs Cl2 Ba 109.306(8) 2_665 4_645 ?
Ba Cl2 Ba 109.306(8) 2_665 4_645 ?
Cs Cl2 Ba 0.000(18) 4_645 4_645 ?
Cs Cl2 Ba 109.306(8) 2_665 3_465 ?
Ba Cl2 Ba 109.306(8) 2_665 3_465 ?
Cs Cl2 Ba 109.803(16) 4_645 3_465 ?
Ba Cl2 Ba 109.803(16) 4_645 3_465 ?
Cs Cl2 Cs 109.306(8) 2_665 3_465 ?
Ba Cl2 Cs 109.306(8) 2_665 3_465 ?
Cs Cl2 Cs 109.803(16) 4_645 3_465 ?
Ba Cl2 Cs 109.803(16) 4_645 3_465 ?
Ba Cl2 Cs 0.00(2) 3_465 3_465 ?
Cs Cl2 Cs 109.803(16) 2_665 1_445 ?
Ba Cl2 Cs 109.803(16) 2_665 1_445 ?
Cs Cl2 Cs 109.306(8) 4_645 1_445 ?
Ba Cl2 Cs 109.306(8) 4_645 1_445 ?
Ba Cl2 Cs 109.306(8) 3_465 1_445 ?
Cs Cl2 Cs 109.306(8) 3_465 1_445 ?
Cs Cl2 Ba 109.803(16) 2_665 1_445 ?
Ba Cl2 Ba 109.803(16) 2_665 1_445 ?
Cs Cl2 Ba 109.306(8) 4_645 1_445 ?
Ba Cl2 Ba 109.306(8) 4_645 1_445 ?
Ba Cl2 Ba 109.306(8) 3_465 1_445 ?
Cs Cl2 Ba 109.306(8) 3_465 1_445 ?
Cs Cl2 Ba 0.00(2) 1_445 1_445 ?

_diffrn_measured_fraction_theta_max 27.47
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 27.47
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.180
####################################################################### 
# 
# 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 1476332'
_audit_update_record             
;
2016-04-24 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba3 Cl2 Cs Ga4.01 In0.99 Se10'
_chemical_formula_weight         1798.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I-4

loop_
_symmetry_equiv_pos_as_xyz
'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'

_cell_length_a                   8.7627(7)
_cell_length_b                   8.7627(7)
_cell_length_c                   15.817(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1214.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2186
_cell_measurement_theta_min      2.5756
_cell_measurement_theta_max      27.4546

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1540
_exptl_absorpt_coefficient_mu    26.748
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7645
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4836
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         27.45
_reflns_number_total             1376
_reflns_number_gt                1269
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0259P)²+16.1754P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00080(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_number_reflns         1376
_refine_ls_number_parameters     54
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0649
_refine_ls_wR_factor_gt          0.0642
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.043
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba Ba 0.26098(7) 0.37150(7) 0.36411(4) 0.02671(18) Uani 0.75 1 d P . .
Cs Cs 0.26098(7) 0.37150(7) 0.36411(4) 0.02671(18) Uani 0.25 1 d P . .
In1 In 0.0000 0.5000 0.7500 0.0153(5) Uani 0.529(17) 4 d SP . .
Ga1 Ga 0.0000 0.5000 0.7500 0.0153(5) Uani 0.471(17) 4 d SP . .
In2 In 0.40121(10) 0.30884(10) 0.08421(6) 0.0139(3) Uani 0.116(11) 1 d P . .
Ga2 Ga 0.40121(10) 0.30884(10) 0.08421(6) 0.0139(3) Uani 0.884(11) 1 d P . .
Se1 Se 0.28207(11) 0.12437(11) 0.17568(6) 0.0210(2) Uani 1 1 d . . .
Se2 Se 0.18658(11) 0.41392(10) 0.00728(6) 0.0218(2) Uani 1 1 d . . .
Se3 Se 0.0000 0.0000 0.32169(10) 0.0345(4) Uani 1 2 d S . .
Cl1 Cl 0.0000 0.5000 0.2500 0.0387(13) Uani 1 4 d S . .
Cl2 Cl 0.0000 0.0000 0.0000 0.0370(13) Uani 1 4 d S . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba Cl1 3.1233(6) . ?
Ba Cl2 3.2054(7) 5 ?
Ba Se2 3.4050(12) 6 ?
Ba Se1 3.5138(11) 7 ?
Ba Se1 3.6886(12) . ?
Ba Se2 3.6940(12) 7_455 ?
Ba Se2 3.7564(12) 8 ?
Ba Se3 3.7803(14) 7 ?
Ba Se1 3.7880(12) 8 ?
Ba In2 4.0787(12) 6 ?
Ba Cs 4.7559(13) 2_665 ?
Ba Ba 4.7559(13) 2_665 ?
In1 Se1 2.4933(10) 3_566 ?
In1 Se1 2.4933(10) 6 ?
In1 Se1 2.4933(10) 4_556 ?
In1 Se1 2.4933(10) 5_455 ?
In1 Cs 4.2710(7) 4_556 ?
In1 Cs 4.2710(7) 5_455 ?
In1 Cs 4.2710(7) 3_566 ?
In1 Cs 4.2710(7) 6 ?
In2 Se3 2.4022(13) 7 ?
In2 Se1 2.4075(13) . ?
In2 Se2 2.4219(13) . ?
In2 Se2 2.4219(13) 4_655 ?
In2 Ba 4.0787(12) 6_554 ?
In2 Cs 4.0787(12) 6_554 ?
In2 Cs 4.2457(12) 7 ?
Se1 Ga1 2.4933(10) 5_544 ?
Se1 In1 2.4933(10) 5_544 ?
Se1 Cs 3.5138(11) 8_545 ?
Se1 Ba 3.5138(11) 8_545 ?
Se1 Cs 3.7880(12) 7_455 ?
Se1 Ba 3.7880(12) 7_455 ?
Se2 Ga2 2.4219(13) 3_565 ?
Se2 In2 2.4219(13) 3_565 ?
Se2 Ba 3.4050(12) 6_554 ?
Se2 Cs 3.4050(12) 6_554 ?
Se2 Ba 3.6940(12) 8 ?
Se2 Cs 3.6940(12) 8 ?
Se2 Cs 3.7564(12) 7_455 ?
Se2 Ba 3.7564(12) 7_455 ?
Se3 Ga2 2.4022(13) 8_545 ?
Se3 In2 2.4022(13) 8_545 ?
Se3 Ga2 2.4022(13) 7_455 ?
Se3 In2 2.4022(13) 7_455 ?
Se3 Ba 3.7803(14) 8_545 ?
Se3 Cs 3.7803(14) 8_545 ?
Se3 Cs 3.7803(14) 7_455 ?
Se3 Ba 3.7803(14) 7_455 ?
Se3 Cs 4.0345(8) 2 ?
Cl1 Cs 3.1233(6) 7_455 ?
Cl1 Ba 3.1233(6) 7_455 ?
Cl1 Cs 3.1233(6) 8 ?
Cl1 Ba 3.1233(6) 8 ?
Cl1 Cs 3.1233(6) 2_565 ?
Cl1 Ba 3.1233(6) 2_565 ?
Cl2 Cs 3.2054(7) 5_444 ?
Cl2 Ba 3.2054(7) 5_444 ?
Cl2 Cs 3.2054(7) 7_455 ?
Cl2 Ba 3.2054(7) 7_455 ?
Cl2 Cs 3.2054(7) 8_545 ?
Cl2 Ba 3.2054(7) 6_554 ?
Cl2 Cs 3.2054(7) 6_554 ?
Cl2 Ba 3.2054(7) 8_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ba Cl2 137.67(2) . 5 ?
Cl1 Ba Se2 138.41(3) . 6 ?
Cl2 Ba Se2 73.97(2) 5 6 ?
Cl1 Ba Se1 134.28(3) . 7 ?
Cl2 Ba Se1 70.274(19) 5 7 ?
Se2 Ba Se1 73.47(2) 6 7 ?
Cl1 Ba Se1 77.38(2) . . ?
Cl2 Ba Se1 135.67(2) 5 . ?
Se2 Ba Se1 95.70(3) 6 . ?
Se1 Ba Se1 65.48(3) 7 . ?
Cl1 Ba Se2 76.41(2) . 7_455 ?
Cl2 Ba Se2 102.54(2) 5 7_455 ?
Se2 Ba Se2 69.12(3) 6 7_455 ?
Se1 Ba Se2 142.36(3) 7 7_455 ?
Se1 Ba Se2 113.91(3) . 7_455 ?
Cl1 Ba Se2 75.48(2) . 8 ?
Cl2 Ba Se2 69.22(2) 5 8 ?
Se2 Ba Se2 103.58(2) 6 8 ?
Se1 Ba Se2 138.44(3) 7 8 ?
Se1 Ba Se2 152.81(3) . 8 ?
Se2 Ba Se2 57.80(3) 7_455 8 ?
Cl1 Ba Se3 81.320(18) . 7 ?
Cl2 Ba Se3 93.13(2) 5 7 ?
Se2 Ba Se3 131.38(2) 6 7 ?
Se1 Ba Se3 58.181(19) 7 7 ?
Se1 Ba Se3 61.25(2) . 7 ?
Se2 Ba Se3 157.71(2) 7_455 7 ?
Se2 Ba Se3 115.35(2) 8 7 ?
Cl1 Ba Se1 75.86(2) . 8 ?
Cl2 Ba Se1 66.701(19) 5 8 ?
Se2 Ba Se1 140.56(3) 6 8 ?
Se1 Ba Se1 95.37(3) 7 8 ?
Se1 Ba Se1 114.21(2) . 8 ?
Se2 Ba Se1 116.15(3) 7_455 8 ?
Se2 Ba Se1 60.01(2) 8 8 ?
Se3 Ba Se1 56.014(17) 7 8 ?
Cl1 Ba In2 112.19(2) . 6 ?
Cl2 Ba In2 77.96(2) 5 6 ?
Se2 Ba In2 36.37(2) 6 6 ?
Se1 Ba In2 108.68(2) 7 6 ?
Se1 Ba In2 118.66(3) . 6 ?
Se2 Ba In2 35.88(2) 7_455 6 ?
Se2 Ba In2 71.36(2) 8 6 ?
Se3 Ba In2 166.40(2) 7 6 ?
Se1 Ba In2 127.03(2) 8 6 ?
Cl1 Ba Cs 118.307(19) . 2_665 ?
Cl2 Ba Cs 42.110(12) 5 2_665 ?
Se2 Ba Cs 103.24(2) 6 2_665 ?
Se1 Ba Cs 51.914(19) 7 2_665 ?
Se1 Ba Cs 103.525(19) . 2_665 ?
Se2 Ba Cs 142.22(2) 7_455 2_665 ?
Se2 Ba Cs 90.65(2) 8 2_665 ?
Se3 Ba Cs 51.021(18) 7 2_665 ?
Se1 Ba Cs 46.896(18) 8 2_665 ?
In2 Ba Cs 119.365(17) 6 2_665 ?
Cl1 Ba Ba 118.307(19) . 2_665 ?
Cl2 Ba Ba 42.110(12) 5 2_665 ?
Se2 Ba Ba 103.24(2) 6 2_665 ?
Se1 Ba Ba 51.914(19) 7 2_665 ?
Se1 Ba Ba 103.525(19) . 2_665 ?
Se2 Ba Ba 142.22(2) 7_455 2_665 ?
Se2 Ba Ba 90.65(2) 8 2_665 ?
Se3 Ba Ba 51.021(18) 7 2_665 ?
Se1 Ba Ba 46.896(18) 8 2_665 ?
In2 Ba Ba 119.365(17) 6 2_665 ?
Cs Ba Ba 0.00(2) 2_665 2_665 ?
Se1 In1 Se1 102.844(19) 3_566 6 ?
Se1 In1 Se1 123.74(4) 3_566 4_556 ?
Se1 In1 Se1 102.844(19) 6 4_556 ?
Se1 In1 Se1 102.844(19) 3_566 5_455 ?
Se1 In1 Se1 123.74(4) 6 5_455 ?
Se1 In1 Se1 102.844(19) 4_556 5_455 ?
Se1 In1 Cs 155.23(2) 3_566 4_556 ?
Se1 In1 Cs 99.80(2) 6 4_556 ?
Se1 In1 Cs 59.37(2) 4_556 4_556 ?
Se1 In1 Cs 55.34(2) 5_455 4_556 ?
Se1 In1 Cs 55.34(2) 3_566 5_455 ?
Se1 In1 Cs 155.23(2) 6 5_455 ?
Se1 In1 Cs 99.80(2) 4_556 5_455 ?
Se1 In1 Cs 59.37(2) 5_455 5_455 ?
Cs In1 Cs 100.286(7) 4_556 5_455 ?
Se1 In1 Cs 59.37(2) 3_566 3_566 ?
Se1 In1 Cs 55.34(2) 6 3_566 ?
Se1 In1 Cs 155.23(2) 4_556 3_566 ?
Se1 In1 Cs 99.80(2) 5_455 3_566 ?
Cs In1 Cs 130.006(18) 4_556 3_566 ?
Cs In1 Cs 100.286(7) 5_455 3_566 ?
Se1 In1 Cs 99.80(2) 3_566 6 ?
Se1 In1 Cs 59.37(2) 6 6 ?
Se1 In1 Cs 55.34(2) 4_556 6 ?
Se1 In1 Cs 155.23(2) 5_455 6 ?
Cs In1 Cs 100.286(7) 4_556 6 ?
Cs In1 Cs 130.005(17) 5_455 6 ?
Cs In1 Cs 100.286(7) 3_566 6 ?
Se3 In2 Se1 104.60(5) 7 . ?
Se3 In2 Se2 109.03(4) 7 . ?
Se1 In2 Se2 102.74(4) . . ?
Se3 In2 Se2 115.95(4) 7 4_655 ?
Se1 In2 Se2 110.61(5) . 4_655 ?
Se2 In2 Se2 112.79(4) . 4_655 ?
Se3 In2 Ba 157.60(5) 7 6_554 ?
Se1 In2 Ba 95.84(4) . 6_554 ?
Se2 In2 Ba 56.49(3) . 6_554 ?
Se2 In2 Ba 63.37(3) 4_655 6_554 ?
Se3 In2 Cs 157.60(5) 7 6_554 ?
Se1 In2 Cs 95.84(4) . 6_554 ?
Se2 In2 Cs 56.49(3) . 6_554 ?
Se2 In2 Cs 63.37(3) 4_655 6_554 ?
Ba In2 Cs 0.000(8) 6_554 6_554 ?
Se3 In2 Cs 68.37(2) 7 7 ?
Se1 In2 Cs 102.03(3) . 7 ?
Se2 In2 Cs 154.86(4) . 7 ?
Se2 In2 Cs 53.28(3) 4_655 7 ?
Ba In2 Cs 116.53(2) 6_554 7 ?
Cs In2 Cs 116.53(2) 6_554 7 ?
In2 Se1 Ga1 104.16(4) . 5_544 ?
In2 Se1 In1 104.16(4) . 5_544 ?
Ga1 Se1 In1 0.0 5_544 5_544 ?
In2 Se1 Cs 131.83(4) . 8_545 ?
Ga1 Se1 Cs 88.95(3) 5_544 8_545 ?
In1 Se1 Cs 88.95(3) 5_544 8_545 ?
In2 Se1 Ba 131.83(4) . 8_545 ?
Ga1 Se1 Ba 88.95(3) 5_544 8_545 ?
In1 Se1 Ba 88.95(3) 5_544 8_545 ?
Cs Se1 Ba 0.00(2) 8_545 8_545 ?
In2 Se1 Ba 96.49(4) . . ?
Ga1 Se1 Ba 85.07(3) 5_544 . ?
In1 Se1 Ba 85.07(3) 5_544 . ?
Cs Se1 Ba 131.11(3) 8_545 . ?
Ba Se1 Ba 131.11(3) 8_545 . ?
In2 Se1 Cs 97.70(4) . 7_455 ?
Ga1 Se1 Cs 157.18(3) 5_544 7_455 ?
In1 Se1 Cs 157.18(3) 5_544 7_455 ?
Cs Se1 Cs 81.19(2) 8_545 7_455 ?
Ba Se1 Cs 81.19(2) 8_545 7_455 ?
Ba Se1 Cs 86.04(3) . 7_455 ?
In2 Se1 Ba 97.70(4) . 7_455 ?
Ga1 Se1 Ba 157.18(3) 5_544 7_455 ?
In1 Se1 Ba 157.18(3) 5_544 7_455 ?
Cs Se1 Ba 81.19(2) 8_545 7_455 ?
Ba Se1 Ba 81.19(2) 8_545 7_455 ?
Ba Se1 Ba 86.04(3) . 7_455 ?
Cs Se1 Ba 0.000(18) 7_455 7_455 ?
In2 Se2 Ga2 102.18(5) . 3_565 ?
In2 Se2 In2 102.18(5) . 3_565 ?
Ga2 Se2 In2 0.00(5) 3_565 3_565 ?
In2 Se2 Ba 87.14(4) . 6_554 ?
Ga2 Se2 Ba 91.97(4) 3_565 6_554 ?
In2 Se2 Ba 91.97(4) 3_565 6_554 ?
In2 Se2 Cs 87.14(4) . 6_554 ?
Ga2 Se2 Cs 91.97(4) 3_565 6_554 ?
In2 Se2 Cs 91.97(4) 3_565 6_554 ?
Ba Se2 Cs 0.00(2) 6_554 6_554 ?
In2 Se2 Ba 98.24(4) . 8 ?
Ga2 Se2 Ba 80.75(3) 3_565 8 ?
In2 Se2 Ba 80.75(3) 3_565 8 ?
Ba Se2 Ba 171.70(3) 6_554 8 ?
Cs Se2 Ba 171.70(3) 6_554 8 ?
In2 Se2 Cs 98.24(4) . 8 ?
Ga2 Se2 Cs 80.75(3) 3_565 8 ?
In2 Se2 Cs 80.75(3) 3_565 8 ?
Ba Se2 Cs 171.70(3) 6_554 8 ?
Cs Se2 Cs 171.70(3) 6_554 8 ?
Ba Se2 Cs 0.00(2) 8 8 ?
In2 Se2 Cs 98.25(4) . 7_455 ?
Ga2 Se2 Cs 157.16(4) 3_565 7_455 ?
In2 Se2 Cs 157.16(4) 3_565 7_455 ?
Ba Se2 Cs 99.19(3) 6_554 7_455 ?
Cs Se2 Cs 99.19(3) 6_554 7_455 ?
Ba Se2 Cs 86.35(3) 8 7_455 ?
Cs Se2 Cs 86.35(3) 8 7_455 ?
In2 Se2 Ba 98.25(4) . 7_455 ?
Ga2 Se2 Ba 157.16(4) 3_565 7_455 ?
In2 Se2 Ba 157.16(4) 3_565 7_455 ?
Ba Se2 Ba 99.19(3) 6_554 7_455 ?
Cs Se2 Ba 99.19(3) 6_554 7_455 ?
Ba Se2 Ba 86.35(3) 8 7_455 ?
Cs Se2 Ba 86.35(3) 8 7_455 ?
Cs Se2 Ba 0.00(2) 7_455 7_455 ?
Ga2 Se3 In2 0.00(5) 8_545 8_545 ?
Ga2 Se3 Ga2 103.42(7) 8_545 7_455 ?
In2 Se3 Ga2 103.42(7) 8_545 7_455 ?
Ga2 Se3 In2 103.42(7) 8_545 7_455 ?
In2 Se3 In2 103.42(7) 8_545 7_455 ?
Ga2 Se3 In2 0.00(5) 7_455 7_455 ?
Ga2 Se3 Ba 94.26(3) 8_545 8_545 ?
In2 Se3 Ba 94.26(3) 8_545 8_545 ?
Ga2 Se3 Ba 152.75(3) 7_455 8_545 ?
In2 Se3 Ba 152.75(3) 7_455 8_545 ?
Ga2 Se3 Cs 94.26(3) 8_545 8_545 ?
In2 Se3 Cs 94.26(3) 8_545 8_545 ?
Ga2 Se3 Cs 152.75(3) 7_455 8_545 ?
In2 Se3 Cs 152.75(3) 7_455 8_545 ?
Ba Se3 Cs 0.00(3) 8_545 8_545 ?
Ga2 Se3 Cs 152.75(3) 8_545 7_455 ?
In2 Se3 Cs 152.75(3) 8_545 7_455 ?
Ga2 Se3 Cs 94.26(3) 7_455 7_455 ?
In2 Se3 Cs 94.26(3) 7_455 7_455 ?
Ba Se3 Cs 77.96(4) 8_545 7_455 ?
Cs Se3 Cs 77.96(4) 8_545 7_455 ?
Ga2 Se3 Ba 152.75(3) 8_545 7_455 ?
In2 Se3 Ba 152.75(3) 8_545 7_455 ?
Ga2 Se3 Ba 94.26(3) 7_455 7_455 ?
In2 Se3 Ba 94.26(3) 7_455 7_455 ?
Ba Se3 Ba 77.96(4) 8_545 7_455 ?
Cs Se3 Ba 77.96(4) 8_545 7_455 ?
Cs Se3 Ba 0.00(2) 7_455 7_455 ?
Ga2 Se3 Cs 90.08(3) 8_545 2 ?
In2 Se3 Cs 90.08(3) 8_545 2 ?
Ga2 Se3 Cs 78.02(3) 7_455 2 ?
In2 Se3 Cs 78.02(3) 7_455 2 ?
Ba Se3 Cs 81.435(19) 8_545 2 ?
Cs Se3 Cs 81.435(19) 8_545 2 ?
Cs Se3 Cs 114.05(3) 7_455 2 ?
Ba Se3 Cs 114.05(3) 7_455 2 ?
Cs Cl1 Ba 0.00(3) 7_455 7_455 ?
Cs Cl1 Ba 109.506(12) 7_455 . ?
Ba Cl1 Ba 109.506(12) 7_455 . ?
Cs Cl1 Cs 109.40(2) 7_455 8 ?
Ba Cl1 Cs 109.40(2) 7_455 8 ?
Ba Cl1 Cs 109.506(12) . 8 ?
Cs Cl1 Ba 109.40(2) 7_455 8 ?
Ba Cl1 Ba 109.40(2) 7_455 8 ?
Ba Cl1 Ba 109.506(12) . 8 ?
Cs Cl1 Ba 0.00(2) 8 8 ?
Cs Cl1 Cs 109.506(12) 7_455 2_565 ?
Ba Cl1 Cs 109.506(12) 7_455 2_565 ?
Ba Cl1 Cs 109.40(2) . 2_565 ?
Cs Cl1 Cs 109.507(12) 8 2_565 ?
Ba Cl1 Cs 109.507(12) 8 2_565 ?
Cs Cl1 Ba 109.506(12) 7_455 2_565 ?
Ba Cl1 Ba 109.506(12) 7_455 2_565 ?
Ba Cl1 Ba 109.40(2) . 2_565 ?
Cs Cl1 Ba 109.507(12) 8 2_565 ?
Ba Cl1 Ba 109.507(12) 8 2_565 ?
Cs Cl1 Ba 0.000(15) 2_565 2_565 ?
Cs Cl2 Ba 0.000(15) 5_444 5_444 ?
Cs Cl2 Cs 116.721(14) 5_444 7_455 ?
Ba Cl2 Cs 116.721(14) 5_444 7_455 ?
Cs Cl2 Ba 116.721(14) 5_444 7_455 ?
Ba Cl2 Ba 116.721(14) 5_444 7_455 ?
Cs Cl2 Ba 0.00(3) 7_455 7_455 ?
Cs Cl2 Cs 116.720(14) 5_444 8_545 ?
Ba Cl2 Cs 116.720(14) 5_444 8_545 ?
Cs Cl2 Cs 95.78(2) 7_455 8_545 ?
Ba Cl2 Cs 95.78(2) 7_455 8_545 ?
Cs Cl2 Ba 95.78(2) 5_444 6_554 ?
Ba Cl2 Ba 95.78(2) 5_444 6_554 ?
Cs Cl2 Ba 116.720(14) 7_455 6_554 ?
Ba Cl2 Ba 116.720(14) 7_455 6_554 ?
Cs Cl2 Ba 116.720(14) 8_545 6_554 ?
Cs Cl2 Cs 95.78(2) 5_444 6_554 ?
Ba Cl2 Cs 95.78(2) 5_444 6_554 ?
Cs Cl2 Cs 116.720(14) 7_455 6_554 ?
Ba Cl2 Cs 116.720(14) 7_455 6_554 ?
Cs Cl2 Cs 116.720(14) 8_545 6_554 ?
Ba Cl2 Cs 0.00(3) 6_554 6_554 ?
Cs Cl2 Ba 116.720(14) 5_444 8_545 ?
Ba Cl2 Ba 116.720(14) 5_444 8_545 ?
Cs Cl2 Ba 95.78(2) 7_455 8_545 ?
Ba Cl2 Ba 95.78(2) 7_455 8_545 ?
Cs Cl2 Ba 0.00(3) 8_545 8_545 ?
Ba Cl2 Ba 116.720(14) 6_554 8_545 ?
Cs Cl2 Ba 116.720(14) 6_554 8_545 ?

_diffrn_measured_fraction_theta_max 27.45
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 27.45
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.227
####################################################################### 
# 
# 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 1476333'
_audit_update_record             
;
2016-04-24 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba3 Cl2 Cs Ga4.01 In0.99 Se10'
_chemical_formula_weight         1798.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I-4

loop_
_symmetry_equiv_pos_as_xyz
'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'

_cell_length_a                   8.7583(7)
_cell_length_b                   8.7583(7)
_cell_length_c                   15.808(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1212.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2183
_cell_measurement_theta_min      2.5770
_cell_measurement_theta_max      27.4700

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.926
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1539
_exptl_absorpt_coefficient_mu    26.791
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4462
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         27.47
_reflns_number_total             1376
_reflns_number_gt                1349
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0472P)²+9.2302P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00084(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_number_reflns         1376
_refine_ls_number_parameters     54
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0746
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba Ba 0.26097(6) 0.37151(7) 0.36409(3) 0.02735(18) Uani 0.75 1 d P . .
Cs Cs 0.26097(6) 0.37151(7) 0.36409(3) 0.02735(18) Uani 0.25 1 d P . .
In1 In 0.0000 0.5000 0.7500 0.0153(5) Uani 0.517(17) 4 d SP . .
Ga1 Ga 0.0000 0.5000 0.7500 0.0153(5) Uani 0.483(17) 4 d SP . .
In2 In 0.40115(9) 0.30879(9) 0.08426(5) 0.0143(3) Uani 0.117(11) 1 d P . .
Ga2 Ga 0.40115(9) 0.30879(9) 0.08426(5) 0.0143(3) Uani 0.883(11) 1 d P . .
Se1 Se 0.28219(10) 0.12434(10) 0.17561(5) 0.0219(2) Uani 1 1 d . . .
Se2 Se 0.18666(10) 0.41387(10) 0.00726(6) 0.0225(2) Uani 1 1 d . . .
Se3 Se 0.0000 0.0000 0.32179(9) 0.0346(4) Uani 1 2 d S . .
Cl1 Cl 0.0000 0.5000 0.2500 0.0388(11) Uani 1 4 d S . .
Cl2 Cl 0.0000 0.0000 0.0000 0.0355(11) Uani 1 4 d S . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba Cl1 3.1214(6) . ?
Ba Cl2 3.2039(6) 5 ?
Ba Se2 3.4029(11) 6 ?
Ba Se1 3.5120(10) 7 ?
Ba Se1 3.6874(12) . ?
Ba Se2 3.6929(11) 7_455 ?
Ba Se2 3.7550(11) 8 ?
Ba Se3 3.7792(13) 7 ?
Ba Se1 3.7868(11) 8 ?
Ba In2 4.0771(11) 6 ?
Ba Cs 4.7536(12) 2_665 ?
Ba Ba 4.7536(12) 2_665 ?
In1 Se1 2.4916(9) 3_566 ?
In1 Se1 2.4916(9) 5_455 ?
In1 Se1 2.4916(9) 4_556 ?
In1 Se1 2.4916(9) 6 ?
In1 Cs 4.2688(6) 4_556 ?
In1 Cs 4.2688(6) 5_455 ?
In1 Cs 4.2688(6) 3_566 ?
In1 Cs 4.2688(6) 6 ?
In2 Se3 2.3999(11) 7 ?
In2 Se1 2.4043(11) . ?
In2 Se2 2.4202(11) . ?
In2 Se2 2.4211(11) 4_655 ?
In2 Ba 4.0771(11) 6_554 ?
In2 Cs 4.0771(11) 6_554 ?
In2 Cs 4.2439(11) 7 ?
Se1 Ga1 2.4916(9) 5_544 ?
Se1 In1 2.4916(9) 5_544 ?
Se1 Cs 3.5120(10) 8_545 ?
Se1 Ba 3.5120(10) 8_545 ?
Se1 Cs 3.7868(11) 7_455 ?
Se1 Ba 3.7868(11) 7_455 ?
Se2 Ga2 2.4211(11) 3_565 ?
Se2 In2 2.4211(11) 3_565 ?
Se2 Ba 3.4029(11) 6_554 ?
Se2 Cs 3.4029(11) 6_554 ?
Se2 Ba 3.6929(11) 8 ?
Se2 Cs 3.6929(11) 8 ?
Se2 Cs 3.7550(11) 7_455 ?
Se2 Ba 3.7550(11) 7_455 ?
Se3 Ga2 2.3999(11) 8_545 ?
Se3 In2 2.3999(11) 8_545 ?
Se3 Ga2 2.3999(11) 7_455 ?
Se3 In2 2.3999(11) 7_455 ?
Se3 Ba 3.7792(13) 8_545 ?
Se3 Cs 3.7792(13) 8_545 ?
Se3 Cs 3.7792(13) 7_455 ?
Se3 Ba 3.7792(13) 7_455 ?
Se3 Cs 4.0322(7) 2 ?
Cl1 Cs 3.1214(6) 7_455 ?
Cl1 Ba 3.1214(6) 7_455 ?
Cl1 Cs 3.1214(6) 8 ?
Cl1 Ba 3.1214(6) 8 ?
Cl1 Cs 3.1214(6) 2_565 ?
Cl1 Ba 3.1214(6) 2_565 ?
Cl2 Cs 3.2039(6) 5_444 ?
Cl2 Ba 3.2039(6) 5_444 ?
Cl2 Cs 3.2039(6) 7_455 ?
Cl2 Ba 3.2039(6) 7_455 ?
Cl2 Cs 3.2039(6) 8_545 ?
Cl2 Ba 3.2039(6) 8_545 ?
Cl2 Ba 3.2039(6) 6_554 ?
Cl2 Cs 3.2039(6) 6_554 ?

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
Cl1 Ba Cl2 137.67(2) . 5 ?
Cl1 Ba Se2 138.40(2) . 6 ?
Cl2 Ba Se2 73.975(19) 5 6 ?
Cl1 Ba Se1 134.31(2) . 7 ?
Cl2 Ba Se1 70.266(17) 5 7 ?
Se2 Ba Se1 73.45(2) 6 7 ?
Cl1 Ba Se1 77.39(2) . . ?
Cl2 Ba Se1 135.65(2) 5 . ?
Se2 Ba Se1 95.70(3) 6 . ?
Se1 Ba Se1 65.48(3) 7 . ?
Cl1 Ba Se2 76.416(19) . 7_455 ?
Cl2 Ba Se2 102.54(2) 5 7_455 ?
Se2 Ba Se2 69.11(3) 6 7_455 ?
Se1 Ba Se2 142.33(3) 7 7_455 ?
Se1 Ba Se2 113.92(3) . 7_455 ?
Cl1 Ba Se2 75.48(2) . 8 ?
Cl2 Ba Se2 69.212(19) 5 8 ?
Se2 Ba Se2 103.572(19) 6 8 ?
Se1 Ba Se2 138.42(2) 7 8 ?
Se1 Ba Se2 152.83(3) . 8 ?
Se2 Ba Se2 57.82(3) 7_455 8 ?
Cl1 Ba Se3 81.319(17) . 7 ?
Cl2 Ba Se3 93.14(2) 5 7 ?
Se2 Ba Se3 131.39(2) 6 7 ?
Se1 Ba Se3 58.212(17) 7 7 ?
Se1 Ba Se3 61.23(2) . 7 ?
Se2 Ba Se3 157.71(2) 7_455 7 ?
Se2 Ba Se3 115.35(2) 8 7 ?
Cl1 Ba Se1 75.879(18) . 8 ?
Cl2 Ba Se1 66.684(18) 5 8 ?
Se2 Ba Se1 140.55(3) 6 8 ?
Se1 Ba Se1 95.40(2) 7 8 ?
Se1 Ba Se1 114.226(19) . 8 ?
Se2 Ba Se1 116.15(2) 7_455 8 ?
Se2 Ba Se1 59.98(2) 8 8 ?
Se3 Ba Se1 56.040(15) 7 8 ?
Cl1 Ba In2 112.20(2) . 6 ?
Cl2 Ba In2 77.946(18) 5 6 ?
Se2 Ba In2 36.362(19) 6 6 ?
Se1 Ba In2 108.64(2) 7 6 ?
Se1 Ba In2 118.68(2) . 6 ?
Se2 Ba In2 35.880(18) 7_455 6 ?
Se2 Ba In2 71.36(2) 8 6 ?
Se3 Ba In2 166.39(2) 7 6 ?
Se1 Ba In2 126.99(2) 8 6 ?
Cl1 Ba Cs 118.312(17) . 2_665 ?
Cl2 Ba Cs 42.112(11) 5 2_665 ?
Se2 Ba Cs 103.24(2) 6 2_665 ?
Se1 Ba Cs 51.925(18) 7 2_665 ?
Se1 Ba Cs 103.508(17) . 2_665 ?
Se2 Ba Cs 142.224(19) 7_455 2_665 ?
Se2 Ba Cs 90.640(19) 8 2_665 ?
Se3 Ba Cs 51.031(16) 7 2_665 ?
Se1 Ba Cs 46.893(16) 8 2_665 ?
In2 Ba Cs 119.350(15) 6 2_665 ?
Cl1 Ba Ba 118.312(17) . 2_665 ?
Cl2 Ba Ba 42.112(11) 5 2_665 ?
Se2 Ba Ba 103.24(2) 6 2_665 ?
Se1 Ba Ba 51.925(18) 7 2_665 ?
Se1 Ba Ba 103.508(17) . 2_665 ?
Se2 Ba Ba 142.224(19) 7_455 2_665 ?
Se2 Ba Ba 90.640(19) 8 2_665 ?
Se3 Ba Ba 51.031(16) 7 2_665 ?
Se1 Ba Ba 46.893(16) 8 2_665 ?
In2 Ba Ba 119.350(15) 6 2_665 ?
Cs Ba Ba 0.000(19) 2_665 2_665 ?
Se1 In1 Se1 102.869(18) 3_566 5_455 ?
Se1 In1 Se1 123.68(4) 3_566 4_556 ?
Se1 In1 Se1 102.869(18) 5_455 4_556 ?
Se1 In1 Se1 102.869(18) 3_566 6 ?
Se1 In1 Se1 123.68(4) 5_455 6 ?
Se1 In1 Se1 102.869(18) 4_556 6 ?
Se1 In1 Cs 155.24(2) 3_566 4_556 ?
Se1 In1 Cs 55.34(2) 5_455 4_556 ?
Se1 In1 Cs 59.38(2) 4_556 4_556 ?
Se1 In1 Cs 99.78(2) 6 4_556 ?
Se1 In1 Cs 55.34(2) 3_566 5_455 ?
Se1 In1 Cs 59.38(2) 5_455 5_455 ?
Se1 In1 Cs 99.78(2) 4_556 5_455 ?
Se1 In1 Cs 155.24(2) 6 5_455 ?
Cs In1 Cs 100.282(6) 4_556 5_455 ?
Se1 In1 Cs 59.38(2) 3_566 3_566 ?
Se1 In1 Cs 99.78(2) 5_455 3_566 ?
Se1 In1 Cs 155.24(2) 4_556 3_566 ?
Se1 In1 Cs 55.34(2) 6 3_566 ?
Cs In1 Cs 130.018(16) 4_556 3_566 ?
Cs In1 Cs 100.282(6) 5_455 3_566 ?
Se1 In1 Cs 99.78(2) 3_566 6 ?
Se1 In1 Cs 155.24(2) 5_455 6 ?
Se1 In1 Cs 55.34(2) 4_556 6 ?
Se1 In1 Cs 59.38(2) 6 6 ?
Cs In1 Cs 100.282(6) 4_556 6 ?
Cs In1 Cs 130.018(16) 5_455 6 ?
Cs In1 Cs 100.282(6) 3_566 6 ?
Se3 In2 Se1 104.68(4) 7 . ?
Se3 In2 Se2 109.02(4) 7 . ?
Se1 In2 Se2 102.78(4) . . ?
Se3 In2 Se2 115.89(4) 7 4_655 ?
Se1 In2 Se2 110.61(4) . 4_655 ?
Se2 In2 Se2 112.76(3) . 4_655 ?
Se3 In2 Ba 157.54(4) 7 6_554 ?
Se1 In2 Ba 95.83(3) . 6_554 ?
Se2 In2 Ba 56.47(3) . 6_554 ?
Se2 In2 Ba 63.37(3) 4_655 6_554 ?
Se3 In2 Cs 157.54(4) 7 6_554 ?
Se1 In2 Cs 95.83(3) . 6_554 ?
Se2 In2 Cs 56.47(3) . 6_554 ?
Se2 In2 Cs 63.37(3) 4_655 6_554 ?
Ba In2 Cs 0.000(8) 6_554 6_554 ?
Se3 In2 Cs 68.36(2) 7 7 ?
Se1 In2 Cs 102.03(3) . 7 ?
Se2 In2 Cs 154.82(3) . 7 ?
Se2 In2 Cs 53.26(3) 4_655 7 ?
Ba In2 Cs 116.52(2) 6_554 7 ?
Cs In2 Cs 116.52(2) 6_554 7 ?
In2 Se1 Ga1 104.20(4) . 5_544 ?
In2 Se1 In1 104.20(4) . 5_544 ?
Ga1 Se1 In1 0.0 5_544 5_544 ?
In2 Se1 Cs 131.88(4) . 8_545 ?
Ga1 Se1 Cs 88.95(3) 5_544 8_545 ?
In1 Se1 Cs 88.95(3) 5_544 8_545 ?
In2 Se1 Ba 131.88(4) . 8_545 ?
Ga1 Se1 Ba 88.95(3) 5_544 8_545 ?
In1 Se1 Ba 88.95(3) 5_544 8_545 ?
Cs Se1 Ba 0.000(18) 8_545 8_545 ?
In2 Se1 Ba 96.47(4) . . ?
Ga1 Se1 Ba 85.06(2) 5_544 . ?
In1 Se1 Ba 85.06(2) 5_544 . ?
Cs Se1 Ba 131.08(2) 8_545 . ?
Ba Se1 Ba 131.08(2) 8_545 . ?
In2 Se1 Cs 97.69(3) . 7_455 ?
Ga1 Se1 Cs 157.13(3) 5_544 7_455 ?
In1 Se1 Cs 157.13(3) 5_544 7_455 ?
Cs Se1 Cs 81.18(2) 8_545 7_455 ?
Ba Se1 Cs 81.18(2) 8_545 7_455 ?
Ba Se1 Cs 86.01(3) . 7_455 ?
In2 Se1 Ba 97.69(3) . 7_455 ?
Ga1 Se1 Ba 157.13(3) 5_544 7_455 ?
In1 Se1 Ba 157.13(3) 5_544 7_455 ?
Cs Se1 Ba 81.18(2) 8_545 7_455 ?
Ba Se1 Ba 81.18(2) 8_545 7_455 ?
Ba Se1 Ba 86.01(3) . 7_455 ?
Cs Se1 Ba 0.000(16) 7_455 7_455 ?
In2 Se2 Ga2 102.24(4) . 3_565 ?
In2 Se2 In2 102.24(4) . 3_565 ?
Ga2 Se2 In2 0.00(4) 3_565 3_565 ?
In2 Se2 Ba 87.17(3) . 6_554 ?
Ga2 Se2 Ba 91.98(3) 3_565 6_554 ?
In2 Se2 Ba 91.98(3) 3_565 6_554 ?
In2 Se2 Cs 87.17(3) . 6_554 ?
Ga2 Se2 Cs 91.98(3) 3_565 6_554 ?
In2 Se2 Cs 91.98(3) 3_565 6_554 ?
Ba Se2 Cs 0.00(2) 6_554 6_554 ?
In2 Se2 Ba 98.23(4) . 8 ?
Ga2 Se2 Ba 80.74(3) 3_565 8 ?
In2 Se2 Ba 80.74(3) 3_565 8 ?
Ba Se2 Ba 171.70(3) 6_554 8 ?
Cs Se2 Ba 171.70(3) 6_554 8 ?
In2 Se2 Cs 98.23(4) . 8 ?
Ga2 Se2 Cs 80.74(3) 3_565 8 ?
In2 Se2 Cs 80.74(3) 3_565 8 ?
Ba Se2 Cs 171.70(3) 6_554 8 ?
Cs Se2 Cs 171.70(3) 6_554 8 ?
Ba Se2 Cs 0.00(2) 8 8 ?
In2 Se2 Cs 98.23(3) . 7_455 ?
Ga2 Se2 Cs 157.12(4) 3_565 7_455 ?
In2 Se2 Cs 157.12(4) 3_565 7_455 ?
Ba Se2 Cs 99.19(3) 6_554 7_455 ?
Cs Se2 Cs 99.19(3) 6_554 7_455 ?
Ba Se2 Cs 86.33(2) 8 7_455 ?
Cs Se2 Cs 86.33(2) 8 7_455 ?
In2 Se2 Ba 98.23(3) . 7_455 ?
Ga2 Se2 Ba 157.12(4) 3_565 7_455 ?
In2 Se2 Ba 157.12(4) 3_565 7_455 ?
Ba Se2 Ba 99.19(3) 6_554 7_455 ?
Cs Se2 Ba 99.19(3) 6_554 7_455 ?
Ba Se2 Ba 86.33(2) 8 7_455 ?
Cs Se2 Ba 86.33(2) 8 7_455 ?
Cs Se2 Ba 0.000(18) 7_455 7_455 ?
Ga2 Se3 In2 0.00(4) 8_545 8_545 ?
Ga2 Se3 Ga2 103.54(7) 8_545 7_455 ?
In2 Se3 Ga2 103.54(7) 8_545 7_455 ?
Ga2 Se3 In2 103.54(7) 8_545 7_455 ?
In2 Se3 In2 103.54(7) 8_545 7_455 ?
Ga2 Se3 In2 0.00(4) 7_455 7_455 ?
Ga2 Se3 Ba 94.22(3) 8_545 8_545 ?
In2 Se3 Ba 94.22(3) 8_545 8_545 ?
Ga2 Se3 Ba 152.72(3) 7_455 8_545 ?
In2 Se3 Ba 152.72(3) 7_455 8_545 ?
Ga2 Se3 Cs 94.22(3) 8_545 8_545 ?
In2 Se3 Cs 94.22(3) 8_545 8_545 ?
Ga2 Se3 Cs 152.72(3) 7_455 8_545 ?
In2 Se3 Cs 152.72(3) 7_455 8_545 ?
Ba Se3 Cs 0.00(2) 8_545 8_545 ?
Ga2 Se3 Cs 152.72(3) 8_545 7_455 ?
In2 Se3 Cs 152.72(3) 8_545 7_455 ?
Ga2 Se3 Cs 94.22(3) 7_455 7_455 ?
In2 Se3 Cs 94.22(3) 7_455 7_455 ?
Ba Se3 Cs 77.94(3) 8_545 7_455 ?
Cs Se3 Cs 77.94(3) 8_545 7_455 ?
Ga2 Se3 Ba 152.72(3) 8_545 7_455 ?
In2 Se3 Ba 152.72(3) 8_545 7_455 ?
Ga2 Se3 Ba 94.22(3) 7_455 7_455 ?
In2 Se3 Ba 94.22(3) 7_455 7_455 ?
Ba Se3 Ba 77.94(3) 8_545 7_455 ?
Cs Se3 Ba 77.94(3) 8_545 7_455 ?
Cs Se3 Ba 0.000(19) 7_455 7_455 ?
Ga2 Se3 Cs 90.10(3) 8_545 2 ?
In2 Se3 Cs 90.10(3) 8_545 2 ?
Ga2 Se3 Cs 78.05(2) 7_455 2 ?
In2 Se3 Cs 78.05(2) 7_455 2 ?
Ba Se3 Cs 81.414(18) 8_545 2 ?
Cs Se3 Cs 81.414(18) 8_545 2 ?
Cs Se3 Cs 114.02(2) 7_455 2 ?
Ba Se3 Cs 114.02(2) 7_455 2 ?
Cs Cl1 Ba 0.00(3) 7_455 7_455 ?
Cs Cl1 Ba 109.501(11) 7_455 . ?
Ba Cl1 Ba 109.501(11) 7_455 . ?
Cs Cl1 Cs 109.41(2) 7_455 8 ?
Ba Cl1 Cs 109.41(2) 7_455 8 ?
Ba Cl1 Cs 109.501(11) . 8 ?
Cs Cl1 Ba 109.41(2) 7_455 8 ?
Ba Cl1 Ba 109.41(2) 7_455 8 ?
Ba Cl1 Ba 109.501(11) . 8 ?
Cs Cl1 Ba 0.00(2) 8 8 ?
Cs Cl1 Cs 109.501(11) 7_455 2_565 ?
Ba Cl1 Cs 109.501(11) 7_455 2_565 ?
Ba Cl1 Cs 109.41(2) . 2_565 ?
Cs Cl1 Cs 109.501(11) 8 2_565 ?
Ba Cl1 Cs 109.501(11) 8 2_565 ?
Cs Cl1 Ba 109.501(11) 7_455 2_565 ?
Ba Cl1 Ba 109.501(11) 7_455 2_565 ?
Ba Cl1 Ba 109.41(2) . 2_565 ?
Cs Cl1 Ba 109.501(11) 8 2_565 ?
Ba Cl1 Ba 109.501(11) 8 2_565 ?
Cs Cl1 Ba 0.000(13) 2_565 2_565 ?
Cs Cl2 Ba 0.000(14) 5_444 5_444 ?
Cs Cl2 Cs 116.723(13) 5_444 7_455 ?
Ba Cl2 Cs 116.723(13) 5_444 7_455 ?
Cs Cl2 Ba 116.723(13) 5_444 7_455 ?
Ba Cl2 Ba 116.723(13) 5_444 7_455 ?
Cs Cl2 Ba 0.00(2) 7_455 7_455 ?
Cs Cl2 Cs 116.723(13) 5_444 8_545 ?
Ba Cl2 Cs 116.723(13) 5_444 8_545 ?
Cs Cl2 Cs 95.78(2) 7_455 8_545 ?
Ba Cl2 Cs 95.78(2) 7_455 8_545 ?
Cs Cl2 Ba 116.723(13) 5_444 8_545 ?
Ba Cl2 Ba 116.723(13) 5_444 8_545 ?
Cs Cl2 Ba 95.78(2) 7_455 8_545 ?
Ba Cl2 Ba 95.78(2) 7_455 8_545 ?
Cs Cl2 Ba 0.00(3) 8_545 8_545 ?
Cs Cl2 Ba 95.78(2) 5_444 6_554 ?
Ba Cl2 Ba 95.78(2) 5_444 6_554 ?
Cs Cl2 Ba 116.723(13) 7_455 6_554 ?
Ba Cl2 Ba 116.723(13) 7_455 6_554 ?
Cs Cl2 Ba 116.723(13) 8_545 6_554 ?
Ba Cl2 Ba 116.723(13) 8_545 6_554 ?
Cs Cl2 Cs 95.78(2) 5_444 6_554 ?
Ba Cl2 Cs 95.78(2) 5_444 6_554 ?
Cs Cl2 Cs 116.723(13) 7_455 6_554 ?
Ba Cl2 Cs 116.723(13) 7_455 6_554 ?
Cs Cl2 Cs 116.723(13) 8_545 6_554 ?
Ba Cl2 Cs 116.723(13) 8_545 6_554 ?
Ba Cl2 Cs 0.00(3) 6_554 6_554 ?

_diffrn_measured_fraction_theta_max 27.47
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 27.47
_refine_diff_density_max         1.115
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.218
