# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_exp_3379
_database_code_depnum_ccdc_archive 'CCDC 2145064'
loop_
_audit_author_name
_audit_author_address
'Xian Zhang'
;China Academy of Space Technology
China
;
_audit_update_record             
;
2022-01-28 deposited with the CCDC.	2022-05-03 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 Fe I S4'
_chemical_formula_weight         722.98

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'
Fe Fe 0.3463 0.8444 '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                   6.8817(4)
_cell_length_b                   15.8937(11)
_cell_length_c                   9.6864(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1059.46(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    1087
_cell_measurement_theta_min      5.2660
_cell_measurement_theta_max      28.8450

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.533
_exptl_crystal_F_000             311
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.068
_exptl_absorpt_coefficient_mu    15.970
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62904
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1467
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.316
_diffrn_reflns_theta_max         28.881
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             677
_reflns_number_gt                646
_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)+(0.0257P)²] 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       0.00059(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         677
_refine_ls_number_parameters     32
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0206
_refine_ls_wR_factor_ref         0.0501
_refine_ls_wR_factor_gt          0.0493
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_restrained_S_all      1.168
_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 1.0000 0.82578(2) 0.97876(4) 0.01146(14) Uani 1 2 d S T P . .
Ba2 Ba 0.5000 0.94802(3) 1.2500 0.01021(15) Uani 1 4 d S T P . .
I3 I 1.0000 1.00175(3) 0.7500 0.01480(16) Uani 1 4 d S T P . .
Fe4 Fe 1.0000 0.68469(7) 1.2500 0.0084(3) Uani 1 4 d S T P . .
S5 S 1.0000 0.61363(10) 1.05230(16) 0.0171(3) Uani 1 2 d S T P . .
S7 S 1.2439(2) 0.72678(9) 0.7500 0.0109(3) 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 S7 3.1943(11) . ?
Ba1 S7 3.1943(11) 3_756 ?
Ba1 S7 3.2721(9) 13_767 ?
Ba1 S7 3.2721(9) 15_466 ?
Ba1 S5 3.4463(16) . ?
Ba1 Fe4 3.4543(8) . ?
Ba1 I3 3.5682(6) . ?
Ba1 S5 3.5857(5) 13_767 ?
Ba1 S5 3.5857(5) 13_667 ?
Ba1 I3 3.7969(6) 9_777 ?
Ba1 Ba1 4.2204(5) 13_667 ?
Ba1 Ba1 4.2204(5) 13_767 ?
Ba2 S5 3.0878(16) 13_667 ?
Ba2 S5 3.0878(16) 6_665 ?
Ba2 S7 3.2459(15) 13_667 ?
Ba2 S7 3.2459(15) 15_466 ?
Ba2 S5 3.2550(16) 14_458 ?
Ba2 S5 3.2550(16) 5_455 ?
Ba2 I3 3.5322(3) 9_777 ?
Ba2 I3 3.5322(3) 9_677 ?
Ba2 Fe4 3.7614(13) 5_455 ?
Ba2 Ba1 4.7452(4) 1_455 ?
Ba2 Ba1 4.7452(4) 10_558 ?
Ba2 Ba1 4.7452(4) 10_458 ?
I3 Ba2 3.5322(2) 9_777 ?
I3 Ba2 3.5322(3) 9_677 ?
I3 Ba1 3.5682(6) 10_557 ?
I3 Ba1 3.7969(6) 9_777 ?
I3 Ba1 3.7969(6) 2_774 ?
Fe4 S5 2.2232(16) . ?
Fe4 S5 2.2232(16) 10_558 ?
Fe4 S7 2.2552(15) 13_767 ?
Fe4 S7 2.2552(15) 15_466 ?
Fe4 Ba1 3.4542(8) 10_558 ?
Fe4 Ba2 3.7615(13) 5_545 ?
S5 Ba2 3.0878(16) 13_667 ?
S5 Ba2 3.2551(16) 5_545 ?
S5 Ba1 3.5857(5) 13_767 ?
S5 Ba1 3.5857(5) 13_667 ?
S7 Fe4 2.2552(15) 13_767 ?
S7 Ba1 3.1943(11) 10_557 ?
S7 Ba2 3.2459(15) 13_667 ?
S7 Ba1 3.2721(9) 13_767 ?
S7 Ba1 3.2721(9) 6_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
S7 Ba1 S7 63.40(5) . 3_756 ?
S7 Ba1 S7 98.524(9) . 13_767 ?
S7 Ba1 S7 135.582(13) 3_756 13_767 ?
S7 Ba1 S7 135.582(13) . 15_466 ?
S7 Ba1 S7 98.524(9) 3_756 15_466 ?
S7 Ba1 S7 65.17(4) 13_767 15_466 ?
S7 Ba1 S5 70.21(3) . . ?
S7 Ba1 S5 70.21(3) 3_756 . ?
S7 Ba1 S5 65.43(3) 13_767 . ?
S7 Ba1 S5 65.43(3) 15_466 . ?
S7 Ba1 Fe4 101.99(2) . . ?
S7 Ba1 Fe4 101.99(2) 3_756 . ?
S7 Ba1 Fe4 39.06(3) 13_767 . ?
S7 Ba1 Fe4 39.06(3) 15_466 . ?
S5 Ba1 Fe4 37.59(3) . . ?
S7 Ba1 I3 87.44(2) . . ?
S7 Ba1 I3 87.44(2) 3_756 . ?
S7 Ba1 I3 134.33(3) 13_767 . ?
S7 Ba1 I3 134.33(3) 15_466 . ?
S5 Ba1 I3 153.54(3) . . ?
Fe4 Ba1 I3 168.87(2) . . ?
S7 Ba1 S5 64.52(4) . 13_767 ?
S7 Ba1 S5 125.33(3) 3_756 13_767 ?
S7 Ba1 S5 67.61(3) 13_767 13_767 ?
S7 Ba1 S5 130.75(3) 15_466 13_767 ?
S5 Ba1 S5 106.27(2) . 13_767 ?
Fe4 Ba1 S5 103.78(3) . 13_767 ?
I3 Ba1 S5 74.78(3) . 13_767 ?
S7 Ba1 S5 125.33(3) . 13_667 ?
S7 Ba1 S5 64.52(3) 3_756 13_667 ?
S7 Ba1 S5 130.75(3) 13_767 13_667 ?
S7 Ba1 S5 67.61(3) 15_466 13_667 ?
S5 Ba1 S5 106.27(2) . 13_667 ?
Fe4 Ba1 S5 103.78(3) . 13_667 ?
I3 Ba1 S5 74.78(2) . 13_667 ?
S5 Ba1 S5 147.32(5) 13_767 13_667 ?
S7 Ba1 I3 146.68(3) . 9_777 ?
S7 Ba1 I3 146.68(3) 3_756 9_777 ?
S7 Ba1 I3 68.20(2) 13_767 9_777 ?
S7 Ba1 I3 68.20(2) 15_466 9_777 ?
S5 Ba1 I3 124.28(3) . 9_777 ?
Fe4 Ba1 I3 86.695(19) . 9_777 ?
I3 Ba1 I3 82.175(10) . 9_777 ?
S5 Ba1 I3 82.19(2) 13_767 9_777 ?
S5 Ba1 I3 82.19(2) 13_667 9_777 ?
S7 Ba1 Ba1 102.41(3) . 13_667 ?
S7 Ba1 Ba1 50.061(19) 3_756 13_667 ?
S7 Ba1 Ba1 102.42(3) 13_767 13_667 ?
S7 Ba1 Ba1 48.46(2) 15_466 13_667 ?
S5 Ba1 Ba1 54.647(8) . 13_667 ?
Fe4 Ba1 Ba1 63.595(11) . 13_667 ?
I3 Ba1 Ba1 120.527(10) . 13_667 ?
S5 Ba1 Ba1 160.70(3) 13_767 13_667 ?
S5 Ba1 Ba1 51.62(2) 13_667 13_667 ?
I3 Ba1 Ba1 110.157(11) 9_777 13_667 ?
S7 Ba1 Ba1 50.062(19) . 13_767 ?
S7 Ba1 Ba1 102.41(3) 3_756 13_767 ?
S7 Ba1 Ba1 48.46(2) 13_767 13_767 ?
S7 Ba1 Ba1 102.42(3) 15_466 13_767 ?
S5 Ba1 Ba1 54.647(8) . 13_767 ?
Fe4 Ba1 Ba1 63.595(11) . 13_767 ?
I3 Ba1 Ba1 120.527(10) . 13_767 ?
S5 Ba1 Ba1 51.62(2) 13_767 13_767 ?
S5 Ba1 Ba1 160.70(3) 13_667 13_767 ?
I3 Ba1 Ba1 110.157(11) 9_777 13_767 ?
Ba1 Ba1 Ba1 109.232(17) 13_667 13_767 ?
S5 Ba2 S5 142.99(6) 13_667 6_665 ?
S5 Ba2 S7 74.24(3) 13_667 13_667 ?
S5 Ba2 S7 74.24(3) 6_665 13_667 ?
S5 Ba2 S7 74.24(3) 13_667 15_466 ?
S5 Ba2 S7 74.24(3) 6_665 15_466 ?
S7 Ba2 S7 62.28(5) 13_667 15_466 ?
S5 Ba2 S5 144.54(4) 13_667 14_458 ?
S5 Ba2 S5 72.47(4) 6_665 14_458 ?
S7 Ba2 S5 133.80(2) 13_667 14_458 ?
S7 Ba2 S5 133.80(2) 15_466 14_458 ?
S5 Ba2 S5 72.47(4) 13_667 5_455 ?
S5 Ba2 S5 144.54(4) 6_665 5_455 ?
S7 Ba2 S5 133.80(2) 13_667 5_455 ?
S7 Ba2 S5 133.80(2) 15_466 5_455 ?
S5 Ba2 S5 72.08(5) 14_458 5_455 ?
S5 Ba2 I3 94.113(7) 13_667 9_777 ?
S5 Ba2 I3 94.112(7) 6_665 9_777 ?
S7 Ba2 I3 134.20(3) 13_667 9_777 ?
S7 Ba2 I3 71.92(3) 15_466 9_777 ?
S5 Ba2 I3 79.471(10) 14_458 9_777 ?
S5 Ba2 I3 79.471(10) 5_455 9_777 ?
S5 Ba2 I3 94.112(7) 13_667 9_677 ?
S5 Ba2 I3 94.112(7) 6_665 9_677 ?
S7 Ba2 I3 71.92(3) 13_667 9_677 ?
S7 Ba2 I3 134.20(3) 15_466 9_677 ?
S5 Ba2 I3 79.471(10) 14_458 9_677 ?
S5 Ba2 I3 79.471(10) 5_455 9_677 ?
I3 Ba2 I3 153.88(2) 9_777 9_677 ?
S5 Ba2 Fe4 108.50(3) 13_667 5_455 ?
S5 Ba2 Fe4 108.50(3) 6_665 5_455 ?
S7 Ba2 Fe4 148.86(3) 13_667 5_455 ?
S7 Ba2 Fe4 148.86(3) 15_466 5_455 ?
S5 Ba2 Fe4 36.04(3) 14_458 5_455 ?
S5 Ba2 Fe4 36.04(3) 5_455 5_455 ?
I3 Ba2 Fe4 76.940(11) 9_777 5_455 ?
I3 Ba2 Fe4 76.940(11) 9_677 5_455 ?
S5 Ba2 Ba1 49.081(10) 13_667 1_455 ?
S5 Ba2 Ba1 113.27(2) 6_665 1_455 ?
S7 Ba2 Ba1 43.496(16) 13_667 1_455 ?
S7 Ba2 Ba1 91.41(2) 15_466 1_455 ?
S5 Ba2 Ba1 131.058(10) 14_458 1_455 ?
S5 Ba2 Ba1 90.31(2) 5_455 1_455 ?
I3 Ba2 Ba1 143.024(6) 9_777 1_455 ?
I3 Ba2 Ba1 52.132(8) 9_677 1_455 ?
Fe4 Ba2 Ba1 114.169(7) 5_455 1_455 ?
S5 Ba2 Ba1 113.27(2) 13_667 10_558 ?
S5 Ba2 Ba1 49.081(10) 6_665 10_558 ?
S7 Ba2 Ba1 91.41(2) 13_667 10_558 ?
S7 Ba2 Ba1 43.496(16) 15_466 10_558 ?
S5 Ba2 Ba1 90.31(2) 14_458 10_558 ?
S5 Ba2 Ba1 131.058(10) 5_455 10_558 ?
I3 Ba2 Ba1 52.132(8) 9_777 10_558 ?
I3 Ba2 Ba1 143.024(6) 9_677 10_558 ?
Fe4 Ba2 Ba1 114.169(7) 5_455 10_558 ?
Ba1 Ba2 Ba1 131.661(14) 1_455 10_558 ?
S5 Ba2 Ba1 113.27(2) 13_667 10_458 ?
S5 Ba2 Ba1 49.081(10) 6_665 10_458 ?
S7 Ba2 Ba1 43.496(15) 13_667 10_458 ?
S7 Ba2 Ba1 91.41(2) 15_466 10_458 ?
S5 Ba2 Ba1 90.31(2) 14_458 10_458 ?
S5 Ba2 Ba1 131.058(10) 5_455 10_458 ?
I3 Ba2 Ba1 143.024(6) 9_777 10_458 ?
I3 Ba2 Ba1 52.132(8) 9_677 10_458 ?
Fe4 Ba2 Ba1 114.169(7) 5_455 10_458 ?
Ba1 Ba2 Ba1 67.240(10) 1_455 10_458 ?
Ba1 Ba2 Ba1 92.958(9) 10_558 10_458 ?
Ba2 I3 Ba2 153.88(2) 9_777 9_677 ?
Ba2 I3 Ba1 100.203(8) 9_777 . ?
Ba2 I3 Ba1 100.203(8) 9_677 . ?
Ba2 I3 Ba1 100.203(8) 9_777 10_557 ?
Ba2 I3 Ba1 100.203(8) 9_677 10_557 ?
Ba1 I3 Ba1 76.778(17) . 10_557 ?
Ba2 I3 Ba1 80.610(9) 9_777 9_777 ?
Ba2 I3 Ba1 80.610(9) 9_677 9_777 ?
Ba1 I3 Ba1 97.825(10) . 9_777 ?
Ba1 I3 Ba1 174.603(14) 10_557 9_777 ?
Ba2 I3 Ba1 80.610(9) 9_777 2_774 ?
Ba2 I3 Ba1 80.610(9) 9_677 2_774 ?
Ba1 I3 Ba1 174.602(14) . 2_774 ?
Ba1 I3 Ba1 97.825(9) 10_557 2_774 ?
Ba1 I3 Ba1 87.572(17) 9_777 2_774 ?
S5 Fe4 S5 118.94(10) . 10_558 ?
S5 Fe4 S7 108.48(3) . 13_767 ?
S5 Fe4 S7 108.48(3) 10_558 13_767 ?
S5 Fe4 S7 108.48(3) . 15_466 ?
S5 Fe4 S7 108.48(3) 10_558 15_466 ?
S7 Fe4 S7 102.79(8) 13_767 15_466 ?
S5 Fe4 Ba1 170.05(6) . 10_558 ?
S5 Fe4 Ba1 71.01(4) 10_558 10_558 ?
S7 Fe4 Ba1 66.10(3) 13_767 10_558 ?
S7 Fe4 Ba1 66.10(3) 15_466 10_558 ?
S5 Fe4 Ba1 71.01(4) . . ?
S5 Fe4 Ba1 170.05(6) 10_558 . ?
S7 Fe4 Ba1 66.10(3) 13_767 . ?
S7 Fe4 Ba1 66.10(3) 15_466 . ?
Ba1 Fe4 Ba1 99.04(3) 10_558 . ?
S5 Fe4 Ba2 59.47(5) . 5_545 ?
S5 Fe4 Ba2 59.47(5) 10_558 5_545 ?
S7 Fe4 Ba2 128.61(4) 13_767 5_545 ?
S7 Fe4 Ba2 128.61(4) 15_466 5_545 ?
Ba1 Fe4 Ba2 130.482(17) 10_558 5_545 ?
Ba1 Fe4 Ba2 130.482(17) . 5_545 ?
Fe4 S5 Ba2 167.97(7) . 13_667 ?
Fe4 S5 Ba2 84.49(6) . 5_545 ?
Ba2 S5 Ba2 107.53(4) 13_667 5_545 ?
Fe4 S5 Ba1 71.40(5) . . ?
Ba2 S5 Ba1 96.57(4) 13_667 . ?
Ba2 S5 Ba1 155.89(5) 5_545 . ?
Fe4 S5 Ba1 86.32(3) . 13_767 ?
Ba2 S5 Ba1 90.32(3) 13_667 13_767 ?
Ba2 S5 Ba1 105.46(3) 5_545 13_767 ?
Ba1 S5 Ba1 73.73(2) . 13_767 ?
Fe4 S5 Ba1 86.32(3) . 13_667 ?
Ba2 S5 Ba1 90.32(3) 13_667 13_667 ?
Ba2 S5 Ba1 105.46(3) 5_545 13_667 ?
Ba1 S5 Ba1 73.73(2) . 13_667 ?
Ba1 S5 Ba1 147.32(5) 13_767 13_667 ?
Fe4 S7 Ba1 95.93(4) 13_767 . ?
Fe4 S7 Ba1 95.93(4) 13_767 10_557 ?
Ba1 S7 Ba1 87.85(4) . 10_557 ?
Fe4 S7 Ba2 159.75(6) 13_767 13_667 ?
Ba1 S7 Ba2 98.62(3) . 13_667 ?
Ba1 S7 Ba2 98.62(3) 10_557 13_667 ?
Fe4 S7 Ba1 74.84(3) 13_767 13_767 ?
Ba1 S7 Ba1 81.477(9) . 13_767 ?
Ba1 S7 Ba1 164.97(5) 10_557 13_767 ?
Ba2 S7 Ba1 93.44(3) 13_667 13_767 ?
Fe4 S7 Ba1 74.84(3) 13_767 6_764 ?
Ba1 S7 Ba1 164.97(5) . 6_764 ?
Ba1 S7 Ba1 81.476(9) 10_557 6_764 ?
Ba2 S7 Ba1 93.44(3) 13_667 6_764 ?
Ba1 S7 Ba1 106.83(4) 13_767 6_764 ?

_refine_diff_density_max         1.393
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.216

