# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Ba3IGaS4
_database_code_depnum_ccdc_archive 'CCDC 1937991'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2019-11-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba3 Ga I S4'
_chemical_formula_weight         736.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   6.991(3)
_cell_length_b                   15.910(7)
_cell_length_c                   9.698(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1078.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1574
_cell_measurement_theta_min      2.1001
_cell_measurement_theta_max      27.4624

_exptl_crystal_description       Block
_exptl_crystal_colour            Light-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.538
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1600
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.0800
_exptl_absorpt_coefficient_mu    16.840
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8024
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 14.6306
_diffrn_reflns_number            4110
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.560
_diffrn_reflns_theta_max         27.454
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             707
_reflns_number_gt                686
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0129P)²+2.0306P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00250(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         707
_refine_ls_number_parameters     32
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0153
_refine_ls_wR_factor_ref         0.0316
_refine_ls_wR_factor_gt          0.0312
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.151
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.0000 0.32527(2) 0.48020(2) 0.01703(9) Uani 1 2 d S T P . .
Ba2 Ba 0.0000 0.05386(2) 0.2500 0.01273(10) Uani 1 4 d S T P . .
I I 0.0000 0.49918(2) 0.7500 0.02063(10) Uani 1 4 d S T P . .
Ga Ga 0.0000 0.18366(3) 0.7500 0.01004(13) Uani 1 4 d S T P . .
S1 S 0.0000 0.11188(6) 0.55323(11) 0.0266(2) Uani 1 2 d S T P . .
S2 S 0.25657(13) 0.27163(6) 0.7500 0.0158(2) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 S2 3.2026(10) 15_455 ?
Ba1 S2 3.2026(10) 13_556 ?
Ba1 S2 3.2850(11) 3_556 ?
Ba1 S2 3.2850(11) . ?
Ba1 Ga 3.4528(10) . ?
Ba1 S1 3.4681(17) . ?
Ba1 I 3.5755(11) 9_566 ?
Ba1 S1 3.6500(14) 13_556 ?
Ba1 S1 3.6500(14) 13_456 ?
Ba1 I 3.8081(11) . ?
Ba1 Ba1 4.2546(13) 13_456 ?
Ba1 Ba1 4.2546(13) 13_556 ?
Ba2 S1 3.0821(15) 10_556 ?
Ba2 S1 3.0822(15) . ?
Ba2 S1 3.2549(14) 2_554 ?
Ba2 S1 3.2549(14) 9_556 ?
Ba2 S2 3.2564(14) 13_556 ?
Ba2 S2 3.2564(14) 15_455 ?
Ba2 I 3.5958(14) 13_456 ?
Ba2 I 3.5958(14) 13_556 ?
Ba2 Ga 3.7791(17) 9_556 ?
Ba2 Ba1 4.7708(12) 13_556 ?
Ba2 Ba1 4.7708(12) 6_454 ?
Ba2 Ba1 4.7708(12) 6_554 ?
I Ba1 3.5755(11) 2_565 ?
I Ba1 3.5755(11) 9_566 ?
I Ba2 3.5958(14) 13_456 ?
I Ba2 3.5958(14) 13_556 ?
I Ba1 3.8081(11) 10_557 ?
Ga S1 2.2239(12) . ?
Ga S1 2.2239(12) 10_557 ?
Ga S2 2.2750(11) 3_556 ?
Ga S2 2.2750(12) . ?
Ga Ba1 3.4528(11) 10_557 ?
Ga Ba2 3.7791(17) 9_556 ?
S1 Ba2 3.2550(14) 9_556 ?
S1 Ba1 3.6499(14) 13_556 ?
S1 Ba1 3.6499(14) 13_456 ?
S2 Ba1 3.2026(10) 6 ?
S2 Ba1 3.2026(10) 13_556 ?
S2 Ba2 3.2563(14) 13_556 ?
S2 Ba1 3.2849(11) 10_557 ?

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
S2 Ba1 S2 64.19(4) 15_455 13_556 ?
S2 Ba1 S2 98.05(3) 15_455 3_556 ?
S2 Ba1 S2 136.08(2) 13_556 3_556 ?
S2 Ba1 S2 136.08(2) 15_455 . ?
S2 Ba1 S2 98.05(3) 13_556 . ?
S2 Ba1 S2 66.19(4) 3_556 . ?
S2 Ba1 Ga 102.36(3) 15_455 . ?
S2 Ba1 Ga 102.36(3) 13_556 . ?
S2 Ba1 Ga 39.37(2) 3_556 . ?
S2 Ba1 Ga 39.37(2) . . ?
S2 Ba1 S1 70.80(3) 15_455 . ?
S2 Ba1 S1 70.80(3) 13_556 . ?
S2 Ba1 S1 65.36(2) 3_556 . ?
S2 Ba1 S1 65.36(2) . . ?
Ga Ba1 S1 37.49(2) . . ?
S2 Ba1 I 86.61(3) 15_455 9_566 ?
S2 Ba1 I 86.61(3) 13_556 9_566 ?
S2 Ba1 I 134.45(2) 3_556 9_566 ?
S2 Ba1 I 134.45(2) . 9_566 ?
Ga Ba1 I 169.368(11) . 9_566 ?
S1 Ba1 I 153.15(2) . 9_566 ?
S2 Ba1 S1 125.37(3) 15_455 13_556 ?
S2 Ba1 S1 63.97(3) 13_556 13_556 ?
S2 Ba1 S1 131.67(2) 3_556 13_556 ?
S2 Ba1 S1 67.61(3) . 13_556 ?
Ga Ba1 S1 104.246(18) . 13_556 ?
S1 Ba1 S1 106.638(18) . 13_556 ?
I Ba1 S1 74.368(18) 9_566 13_556 ?
S2 Ba1 S1 63.97(3) 15_455 13_456 ?
S2 Ba1 S1 125.37(3) 13_556 13_456 ?
S2 Ba1 S1 67.61(3) 3_556 13_456 ?
S2 Ba1 S1 131.67(2) . 13_456 ?
Ga Ba1 S1 104.246(18) . 13_456 ?
S1 Ba1 S1 106.638(18) . 13_456 ?
I Ba1 S1 74.368(18) 9_566 13_456 ?
S1 Ba1 S1 146.52(4) 13_556 13_456 ?
S2 Ba1 I 145.97(2) 15_455 . ?
S2 Ba1 I 145.97(2) 13_556 . ?
S2 Ba1 I 68.99(3) 3_556 . ?
S2 Ba1 I 68.99(3) . . ?
Ga Ba1 I 87.33(3) . . ?
S1 Ba1 I 124.82(3) . . ?
I Ba1 I 82.04(3) 9_566 . ?
S1 Ba1 I 82.066(18) 13_556 . ?
S1 Ba1 I 82.066(18) 13_456 . ?
S2 Ba1 Ba1 49.86(2) 15_455 13_456 ?
S2 Ba1 Ba1 103.20(3) 13_556 13_456 ?
S2 Ba1 Ba1 48.188(18) 3_556 13_456 ?
S2 Ba1 Ba1 103.32(3) . 13_456 ?
Ga Ba1 Ba1 64.168(15) . 13_456 ?
S1 Ba1 Ba1 55.283(16) . 13_456 ?
I Ba1 Ba1 119.742(16) 9_566 13_456 ?
S1 Ba1 Ba1 161.619(18) 13_556 13_456 ?
S1 Ba1 Ba1 51.36(3) 13_456 13_456 ?
I Ba1 Ba1 110.306(17) . 13_456 ?
S2 Ba1 Ba1 103.20(3) 15_455 13_556 ?
S2 Ba1 Ba1 49.86(2) 13_556 13_556 ?
S2 Ba1 Ba1 103.32(3) 3_556 13_556 ?
S2 Ba1 Ba1 48.188(18) . 13_556 ?
Ga Ba1 Ba1 64.168(15) . 13_556 ?
S1 Ba1 Ba1 55.283(16) . 13_556 ?
I Ba1 Ba1 119.742(16) 9_566 13_556 ?
S1 Ba1 Ba1 51.36(3) 13_556 13_556 ?
S1 Ba1 Ba1 161.619(18) 13_456 13_556 ?
I Ba1 Ba1 110.306(17) . 13_556 ?
Ba1 Ba1 Ba1 110.48(3) 13_456 13_556 ?
S1 Ba2 S1 145.15(4) 10_556 . ?
S1 Ba2 S1 71.53(4) 10_556 2_554 ?
S1 Ba2 S1 143.32(2) . 2_554 ?
S1 Ba2 S1 143.32(2) 10_556 9_556 ?
S1 Ba2 S1 71.54(4) . 9_556 ?
S1 Ba2 S1 71.78(5) 2_554 9_556 ?
S1 Ba2 S2 75.207(19) 10_556 13_556 ?
S1 Ba2 S2 75.206(19) . 13_556 ?
S1 Ba2 S2 133.69(2) 2_554 13_556 ?
S1 Ba2 S2 133.69(2) 9_556 13_556 ?
S1 Ba2 S2 75.207(19) 10_556 15_455 ?
S1 Ba2 S2 75.206(19) . 15_455 ?
S1 Ba2 S2 133.69(2) 2_554 15_455 ?
S1 Ba2 S2 133.69(2) 9_556 15_455 ?
S2 Ba2 S2 63.01(4) 13_556 15_455 ?
S1 Ba2 I 94.031(6) 10_556 13_456 ?
S1 Ba2 I 94.031(6) . 13_456 ?
S1 Ba2 I 79.038(10) 2_554 13_456 ?
S1 Ba2 I 79.038(10) 9_556 13_456 ?
S2 Ba2 I 135.08(2) 13_556 13_456 ?
S2 Ba2 I 72.07(3) 15_455 13_456 ?
S1 Ba2 I 94.031(6) 10_556 13_556 ?
S1 Ba2 I 94.031(6) . 13_556 ?
S1 Ba2 I 79.038(10) 2_554 13_556 ?
S1 Ba2 I 79.038(10) 9_556 13_556 ?
S2 Ba2 I 72.07(3) 13_556 13_556 ?
S2 Ba2 I 135.08(2) 15_455 13_556 ?
I Ba2 I 152.85(2) 13_456 13_556 ?
S1 Ba2 Ga 107.43(2) 10_556 9_556 ?
S1 Ba2 Ga 107.43(2) . 9_556 ?
S1 Ba2 Ga 35.89(2) 2_554 9_556 ?
S1 Ba2 Ga 35.89(2) 9_556 9_556 ?
S2 Ba2 Ga 148.49(2) 13_556 9_556 ?
S2 Ba2 Ga 148.49(2) 15_455 9_556 ?
I Ba2 Ga 76.425(10) 13_456 9_556 ?
I Ba2 Ga 76.425(10) 13_556 9_556 ?
S1 Ba2 Ba1 113.74(2) 10_556 13_556 ?
S1 Ba2 Ba1 49.912(15) . 13_556 ?
S1 Ba2 Ba1 130.395(14) 2_554 13_556 ?
S1 Ba2 Ba1 90.29(2) 9_556 13_556 ?
S2 Ba2 Ba1 43.405(14) 13_556 13_556 ?
S2 Ba2 Ba1 92.25(3) 15_455 13_556 ?
I Ba2 Ba1 143.783(13) 13_456 13_556 ?
I Ba2 Ba1 51.861(19) 13_556 13_556 ?
Ga Ba2 Ba1 113.770(11) 9_556 13_556 ?
S1 Ba2 Ba1 49.912(15) 10_556 6_454 ?
S1 Ba2 Ba1 113.74(2) . 6_454 ?
S1 Ba2 Ba1 90.29(2) 2_554 6_454 ?
S1 Ba2 Ba1 130.395(14) 9_556 6_454 ?
S2 Ba2 Ba1 92.25(3) 13_556 6_454 ?
S2 Ba2 Ba1 43.405(14) 15_455 6_454 ?
I Ba2 Ba1 51.861(19) 13_456 6_454 ?
I Ba2 Ba1 143.783(13) 13_556 6_454 ?
Ga Ba2 Ba1 113.770(11) 9_556 6_454 ?
Ba1 Ba2 Ba1 132.46(2) 13_556 6_454 ?
S1 Ba2 Ba1 49.912(15) 10_556 6_554 ?
S1 Ba2 Ba1 113.74(2) . 6_554 ?
S1 Ba2 Ba1 90.29(2) 2_554 6_554 ?
S1 Ba2 Ba1 130.395(14) 9_556 6_554 ?
S2 Ba2 Ba1 43.405(14) 13_556 6_554 ?
S2 Ba2 Ba1 92.25(3) 15_455 6_554 ?
I Ba2 Ba1 143.783(13) 13_456 6_554 ?
I Ba2 Ba1 51.861(19) 13_556 6_554 ?
Ga Ba2 Ba1 113.770(11) 9_556 6_554 ?
Ba1 Ba2 Ba1 66.52(3) 13_556 6_554 ?
Ba1 Ba2 Ba1 94.22(3) 6_454 6_554 ?
Ba1 I Ba1 77.27(3) 2_565 9_566 ?
Ba1 I Ba2 100.565(9) 2_565 13_456 ?
Ba1 I Ba2 100.565(9) 9_566 13_456 ?
Ba1 I Ba2 100.565(9) 2_565 13_556 ?
Ba1 I Ba2 100.565(9) 9_566 13_556 ?
Ba2 I Ba2 152.85(2) 13_456 13_556 ?
Ba1 I Ba1 97.96(3) 2_565 10_557 ?
Ba1 I Ba1 175.238(9) 9_566 10_557 ?
Ba2 I Ba1 80.180(9) 13_456 10_557 ?
Ba2 I Ba1 80.180(9) 13_556 10_557 ?
Ba1 I Ba1 175.238(9) 2_565 . ?
Ba1 I Ba1 97.96(3) 9_566 . ?
Ba2 I Ba1 80.180(9) 13_456 . ?
Ba2 I Ba1 80.180(9) 13_556 . ?
Ba1 I Ba1 86.80(3) 10_557 . ?
S1 Ga S1 118.20(6) . 10_557 ?
S1 Ga S2 108.42(2) . 3_556 ?
S1 Ga S2 108.42(2) 10_557 3_556 ?
S1 Ga S2 108.42(2) . . ?
S1 Ga S2 108.42(2) 10_557 . ?
S2 Ga S2 104.07(6) 3_556 . ?
S1 Ga Ba1 170.17(3) . 10_557 ?
S1 Ga Ba1 71.63(4) 10_557 10_557 ?
S2 Ga Ba1 66.33(2) 3_556 10_557 ?
S2 Ga Ba1 66.33(2) . 10_557 ?
S1 Ga Ba1 71.63(4) . . ?
S1 Ga Ba1 170.17(3) 10_557 . ?
S2 Ga Ba1 66.33(2) 3_556 . ?
S2 Ga Ba1 66.33(2) . . ?
Ba1 Ga Ba1 98.54(4) 10_557 . ?
S1 Ga Ba2 59.10(3) . 9_556 ?
S1 Ga Ba2 59.10(3) 10_557 9_556 ?
S2 Ga Ba2 127.97(3) 3_556 9_556 ?
S2 Ga Ba2 127.97(3) . 9_556 ?
Ba1 Ga Ba2 130.732(18) 10_557 9_556 ?
Ba1 Ga Ba2 130.732(17) . 9_556 ?
Ga S1 Ba2 166.53(5) . . ?
Ga S1 Ba2 85.01(4) . 9_556 ?
Ba2 S1 Ba2 108.46(4) . 9_556 ?
Ga S1 Ba1 70.88(3) . . ?
Ba2 S1 Ba1 95.64(3) . . ?
Ba2 S1 Ba1 155.89(3) 9_556 . ?
Ga S1 Ba1 86.304(19) . 13_556 ?
Ba2 S1 Ba1 89.844(18) . 13_556 ?
Ba2 S1 Ba1 105.903(18) 9_556 13_556 ?
Ba1 S1 Ba1 73.362(18) . 13_556 ?
Ga S1 Ba1 86.304(19) . 13_456 ?
Ba2 S1 Ba1 89.844(18) . 13_456 ?
Ba2 S1 Ba1 105.903(18) 9_556 13_456 ?
Ba1 S1 Ba1 73.363(18) . 13_456 ?
Ba1 S1 Ba1 146.52(4) 13_556 13_456 ?
Ga S2 Ba1 97.05(3) . 6 ?
Ga S2 Ba1 97.05(3) . 13_556 ?
Ba1 S2 Ba1 88.38(4) 6 13_556 ?
Ga S2 Ba2 159.47(4) . 13_556 ?
Ba1 S2 Ba2 97.63(3) 6 13_556 ?
Ba1 S2 Ba2 97.63(3) 13_556 13_556 ?
Ga S2 Ba1 74.30(3) . 10_557 ?
Ba1 S2 Ba1 81.95(3) 6 10_557 ?
Ba1 S2 Ba1 166.02(3) 13_556 10_557 ?
Ba2 S2 Ba1 93.66(3) 13_556 10_557 ?
Ga S2 Ba1 74.30(3) . . ?
Ba1 S2 Ba1 166.02(3) 6 . ?
Ba1 S2 Ba1 81.95(3) 13_556 . ?
Ba2 S2 Ba1 93.66(3) 13_556 . ?
Ba1 S2 Ba1 105.59(4) 10_557 . ?

_refine_diff_density_max         0.860
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.211

