# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_La121Sb86S378
_database_code_depnum_ccdc_archive 'CCDC 2052790'
loop_
_audit_author_name
_audit_author_address
'Abdeljalil Assoud'
;University of Waterloo
Canada
;
_audit_update_record             
;
2020-12-22 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'La12.10 S37.79 Sb8.60'
_chemical_formula_weight         3939.41

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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Pm-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y, -z, x'
'x, -y, -z'
'-z, x, -y'
'z, -x, -y'
'-x, y, -z'
'-z, -x, y'
'y, -z, -x'
'-y, z, -x'
'-x, -y, z'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-x, y, z'
'z, -x, y'
'-z, x, y'
'x, -y, z'
'z, x, -y'
'-y, z, x'
'y, -z, x'
'x, y, -z'

_cell_length_a                   11.1507(12)
_cell_length_b                   11.1507(12)
_cell_length_c                   11.1507(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1386.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    626
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      30.0

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1733
_exptl_absorpt_coefficient_mu    14.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4739
_exptl_absorpt_correction_T_max  0.7585
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4227
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         5.49
_diffrn_reflns_theta_max         29.99
_reflns_number_total             776
_reflns_number_gt                718
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_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)+(0.0064P)²+3.5617P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00065(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         776
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0158
_refine_ls_wR_factor_ref         0.0301
_refine_ls_wR_factor_gt          0.0294
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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
La1 La 0.268873(12) 0.268873(12) 0.268873(12) 0.00996(7) Uani 1 3 d S . .
La2 La 0.35786(7) 0.0000 0.0000 0.0155(2) Uani 0.517(2) 4 d SP . .
La3 La 0.5000 0.5000 0.5000 0.00994(13) Uani 1 24 d S . .
Sb1 Sb 0.0000 0.46919(4) 0.32822(4) 0.01476(12) Uani 0.50 2 d SP . .
Sb2 Sb 0.27383(13) 0.0000 0.0000 0.0424(5) Uani 0.433(3) 4 d SP . .
S1 S 0.5000 0.17804(8) 0.15559(7) 0.01251(17) Uani 1 2 d S . .
S2 S 0.5000 0.23621(8) 0.40648(7) 0.01007(16) Uani 1 2 d S . .
S3 S 0.0000 0.24346(10) 0.24610(10) 0.0277(3) Uani 1 2 d S . .
S4 S 0.0520(3) 0.0520(3) 0.0520(3) 0.0217(19) Uani 0.224(7) 3 d SP . .


_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
La1 S3 3.0222(4) 3 ?
La1 S3 3.0222(4) 2 ?
La1 S3 3.0222(4) . ?
La1 S2 3.0215(6) 2 ?
La1 S2 3.0215(6) . ?
La1 S2 3.0215(6) 3 ?
La1 S1 3.0436(6) 3 ?
La1 S1 3.0436(6) 2 ?
La1 S1 3.0436(6) . ?
La2 Sb2 0.9370(14) . ?
La2 S3 2.9871(11) 7 ?
La2 S3 2.9871(11) 2 ?
La2 S3 3.0262(11) 10 ?
La2 S3 3.0262(11) 3 ?
La2 S1 3.0763(9) . ?
La2 S1 3.0763(9) 13_655 ?
La2 S1 3.0763(9) 8_655 ?
La2 S1 3.0763(9) 20 ?
La2 La2 3.1699(15) 13_655 ?
La3 S2 3.1208(9) 14_666 ?
La3 S2 3.1208(9) . ?
La3 S2 3.1208(9) 13_666 ?
La3 S2 3.1208(9) 2 ?
La3 S2 3.1208(9) 3 ?
La3 S2 3.1208(9) 15_666 ?
La3 S2 3.1208(9) 19_655 ?
La3 S2 3.1208(9) 20_565 ?
La3 S2 3.1208(9) 7_566 ?
La3 S2 3.1208(9) 8_656 ?
La3 S2 3.1208(9) 22_655 ?
La3 S2 3.1208(9) 10_566 ?
Sb1 Sb1 0.6872(9) 20_565 ?
Sb1 S1 2.4357(10) 19 ?
Sb1 S1 2.4357(10) 2 ?
Sb1 S3 2.6785(14) . ?
Sb2 S4 2.606(2) 5 ?
Sb2 S4 2.606(2) 18 ?
Sb2 S4 2.606(2) . ?
Sb2 S4 2.606(2) 16 ?
Sb2 S3 2.7323(12) 7 ?
Sb2 S3 2.7323(12) 2 ?
Sb2 S3 2.7650(12) 10 ?
Sb2 S3 2.7650(12) 3 ?
S1 Sb1 2.4357(10) 22_655 ?
S1 Sb1 2.4357(10) 3 ?
S1 La1 3.0436(6) 17_655 ?
S1 La2 3.0763(9) 13_655 ?
S2 S2 2.0856(16) 8_656 ?
S2 La1 3.0215(6) 17_655 ?
S3 Sb2 2.7323(12) 3 ?
S3 Sb2 2.7650(12) 2 ?
S3 La2 2.9871(11) 3 ?
S3 La1 3.0222(4) 17 ?
S3 La2 3.0262(11) 2 ?
S4 S4 1.159(7) 17 ?
S4 S4 1.159(7) 18 ?
S4 S4 1.159(7) 16 ?
S4 S4 1.639(9) 6 ?
S4 S4 1.639(9) 4 ?
S4 S4 1.639(9) 5 ?
S4 S4 2.007(11) 13 ?
S4 Sb2 2.606(2) 2 ?
S4 Sb2 2.606(2) 3 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S3 La1 S3 79.38(4) 3 2 ?
S3 La1 S3 79.38(4) 3 . ?
S3 La1 S3 79.38(4) 2 . ?
S3 La1 S2 89.98(3) 3 2 ?
S3 La1 S2 151.35(2) 2 2 ?
S3 La1 S2 125.01(2) . 2 ?
S3 La1 S2 125.01(2) 3 . ?
S3 La1 S2 89.98(3) 2 . ?
S3 La1 S2 151.35(2) . . ?
S2 La1 S2 74.39(3) 2 . ?
S3 La1 S2 151.35(2) 3 3 ?
S3 La1 S2 125.01(2) 2 3 ?
S3 La1 S2 89.98(3) . 3 ?
S2 La1 S2 74.39(3) 2 3 ?
S2 La1 S2 74.39(3) . 3 ?
S3 La1 S1 140.71(3) 3 3 ?
S3 La1 S1 68.88(2) 2 3 ?
S3 La1 S1 72.67(3) . 3 ?
S2 La1 S1 128.69(2) 2 3 ?
S2 La1 S1 78.68(2) . 3 ?
S2 La1 S1 56.522(19) 3 3 ?
S3 La1 S1 72.67(3) 3 2 ?
S3 La1 S1 140.71(3) 2 2 ?
S3 La1 S1 68.88(2) . 2 ?
S2 La1 S1 56.522(19) 2 2 ?
S2 La1 S1 128.69(2) . 2 ?
S2 La1 S1 78.68(2) 3 2 ?
S1 La1 S1 119.676(3) 3 2 ?
S3 La1 S1 68.88(2) 3 . ?
S3 La1 S1 72.67(3) 2 . ?
S3 La1 S1 140.71(3) . . ?
S2 La1 S1 78.68(2) 2 . ?
S2 La1 S1 56.522(19) . . ?
S2 La1 S1 128.69(2) 3 . ?
S1 La1 S1 119.676(3) 3 . ?
S1 La1 S1 119.676(3) 2 . ?
Sb2 La2 S3 65.34(3) . 7 ?
Sb2 La2 S3 65.34(3) . 2 ?
S3 La2 S3 130.68(6) 7 2 ?
Sb2 La2 S3 65.07(3) . 10 ?
S3 La2 S3 79.87(2) 7 10 ?
S3 La2 S3 79.87(2) 2 10 ?
Sb2 La2 S3 65.07(3) . 3 ?
S3 La2 S3 79.87(2) 7 3 ?
S3 La2 S3 79.87(2) 2 3 ?
S3 La2 S3 130.14(5) 10 3 ?
Sb2 La2 S1 121.012(15) . . ?
S3 La2 S1 136.678(18) 7 . ?
S3 La2 S1 72.69(2) 2 . ?
S3 La2 S1 143.359(18) 10 . ?
S3 La2 S1 68.41(2) 3 . ?
Sb2 La2 S1 121.012(15) . 13_655 ?
S3 La2 S1 72.69(2) 7 13_655 ?
S3 La2 S1 136.678(18) 2 13_655 ?
S3 La2 S1 68.41(2) 10 13_655 ?
S3 La2 S1 143.359(18) 3 13_655 ?
S1 La2 S1 117.98(3) . 13_655 ?
Sb2 La2 S1 121.012(15) . 8_655 ?
S3 La2 S1 72.69(2) 7 8_655 ?
S3 La2 S1 136.678(18) 2 8_655 ?
S3 La2 S1 143.359(18) 10 8_655 ?
S3 La2 S1 68.41(2) 3 8_655 ?
S1 La2 S1 68.66(3) . 8_655 ?
S1 La2 S1 80.38(3) 13_655 8_655 ?
Sb2 La2 S1 121.012(15) . 20 ?
S3 La2 S1 136.678(18) 7 20 ?
S3 La2 S1 72.69(2) 2 20 ?
S3 La2 S1 68.41(2) 10 20 ?
S3 La2 S1 143.359(18) 3 20 ?
S1 La2 S1 80.38(3) . 20 ?
S1 La2 S1 68.66(3) 13_655 20 ?
S1 La2 S1 117.98(3) 8_655 20 ?
Sb2 La2 La2 180.0 . 13_655 ?
S3 La2 La2 114.66(3) 7 13_655 ?
S3 La2 La2 114.66(3) 2 13_655 ?
S3 La2 La2 114.93(3) 10 13_655 ?
S3 La2 La2 114.93(3) 3 13_655 ?
S1 La2 La2 58.988(15) . 13_655 ?
S1 La2 La2 58.988(15) 13_655 13_655 ?
S1 La2 La2 58.988(15) 8_655 13_655 ?
S1 La2 La2 58.988(15) 20 13_655 ?
S2 La3 S2 108.357(12) 14_666 . ?
S2 La3 S2 71.643(12) 14_666 13_666 ?
S2 La3 S2 180.0 . 13_666 ?
S2 La3 S2 180.0 14_666 2 ?
S2 La3 S2 71.643(12) . 2 ?
S2 La3 S2 108.357(12) 13_666 2 ?
S2 La3 S2 108.357(12) 14_666 3 ?
S2 La3 S2 71.643(12) . 3 ?
S2 La3 S2 108.357(12) 13_666 3 ?
S2 La3 S2 71.643(12) 2 3 ?
S2 La3 S2 71.643(12) 14_666 15_666 ?
S2 La3 S2 108.357(12) . 15_666 ?
S2 La3 S2 71.643(12) 13_666 15_666 ?
S2 La3 S2 108.357(12) 2 15_666 ?
S2 La3 S2 180.000(10) 3 15_666 ?
S2 La3 S2 140.96(3) 14_666 19_655 ?
S2 La3 S2 71.643(12) . 19_655 ?
S2 La3 S2 108.357(12) 13_666 19_655 ?
S2 La3 S2 39.04(3) 2 19_655 ?
S2 La3 S2 108.357(12) 3 19_655 ?
S2 La3 S2 71.643(12) 15_666 19_655 ?
S2 La3 S2 108.357(12) 14_666 20_565 ?
S2 La3 S2 140.96(3) . 20_565 ?
S2 La3 S2 39.04(3) 13_666 20_565 ?
S2 La3 S2 71.643(12) 2 20_565 ?
S2 La3 S2 108.357(12) 3 20_565 ?
S2 La3 S2 71.643(12) 15_666 20_565 ?
S2 La3 S2 71.643(12) 19_655 20_565 ?
S2 La3 S2 39.04(3) 14_666 7_566 ?
S2 La3 S2 108.357(12) . 7_566 ?
S2 La3 S2 71.643(12) 13_666 7_566 ?
S2 La3 S2 140.96(3) 2 7_566 ?
S2 La3 S2 71.643(12) 3 7_566 ?
S2 La3 S2 108.357(12) 15_666 7_566 ?
S2 La3 S2 180.0 19_655 7_566 ?
S2 La3 S2 108.357(12) 20_565 7_566 ?
S2 La3 S2 71.643(12) 14_666 8_656 ?
S2 La3 S2 39.04(3) . 8_656 ?
S2 La3 S2 140.96(3) 13_666 8_656 ?
S2 La3 S2 108.357(12) 2 8_656 ?
S2 La3 S2 71.643(12) 3 8_656 ?
S2 La3 S2 108.357(12) 15_666 8_656 ?
S2 La3 S2 108.357(12) 19_655 8_656 ?
S2 La3 S2 180.0 20_565 8_656 ?
S2 La3 S2 71.643(12) 7_566 8_656 ?
S2 La3 S2 71.643(12) 14_666 22_655 ?
S2 La3 S2 71.643(12) . 22_655 ?
S2 La3 S2 108.357(12) 13_666 22_655 ?
S2 La3 S2 108.357(12) 2 22_655 ?
S2 La3 S2 140.96(3) 3 22_655 ?
S2 La3 S2 39.04(3) 15_666 22_655 ?
S2 La3 S2 71.643(12) 19_655 22_655 ?
S2 La3 S2 108.357(12) 20_565 22_655 ?
S2 La3 S2 108.357(12) 7_566 22_655 ?
S2 La3 S2 71.643(12) 8_656 22_655 ?
S2 La3 S2 108.357(12) 14_666 10_566 ?
S2 La3 S2 108.357(12) . 10_566 ?
S2 La3 S2 71.643(12) 13_666 10_566 ?
S2 La3 S2 71.643(12) 2 10_566 ?
S2 La3 S2 39.04(3) 3 10_566 ?
S2 La3 S2 140.96(3) 15_666 10_566 ?
S2 La3 S2 108.357(12) 19_655 10_566 ?
S2 La3 S2 71.643(12) 20_565 10_566 ?
S2 La3 S2 71.643(12) 7_566 10_566 ?
S2 La3 S2 108.357(12) 8_656 10_566 ?
S2 La3 S2 180.0 22_655 10_566 ?
Sb1 Sb1 S1 81.891(10) 20_565 19 ?
Sb1 Sb1 S1 81.891(11) 20_565 2 ?
S1 Sb1 S1 90.85(4) 19 2 ?
Sb1 Sb1 S3 160.01(2) 20_565 . ?
S1 Sb1 S3 84.12(2) 19 . ?
S1 Sb1 S3 84.12(2) 2 . ?
La2 Sb2 S4 161.67(12) . 5 ?
La2 Sb2 S4 161.67(12) . 18 ?
S4 Sb2 S4 25.69(16) 5 18 ?
La2 Sb2 S4 161.67(12) . . ?
S4 Sb2 S4 36.7(2) 5 . ?
S4 Sb2 S4 25.69(16) 18 . ?
La2 Sb2 S4 161.67(12) . 16 ?
S4 Sb2 S4 25.69(16) 5 16 ?
S4 Sb2 S4 36.7(2) 18 16 ?
S4 Sb2 S4 25.69(16) . 16 ?
La2 Sb2 S3 96.50(4) . 7 ?
S4 Sb2 S3 70.83(9) 5 7 ?
S4 Sb2 S3 96.52(9) 18 7 ?
S4 Sb2 S3 96.52(9) . 7 ?
S4 Sb2 S3 70.83(9) 16 7 ?
La2 Sb2 S3 96.50(4) . 2 ?
S4 Sb2 S3 96.52(9) 5 2 ?
S4 Sb2 S3 70.83(9) 18 2 ?
S4 Sb2 S3 70.83(9) . 2 ?
S4 Sb2 S3 96.52(9) 16 2 ?
S3 Sb2 S3 167.00(8) 7 2 ?
La2 Sb2 S3 97.04(4) . 10 ?
S4 Sb2 S3 70.31(9) 5 10 ?
S4 Sb2 S3 70.31(9) 18 10 ?
S4 Sb2 S3 95.99(9) . 10 ?
S4 Sb2 S3 95.99(9) 16 10 ?
S3 Sb2 S3 89.206(9) 7 10 ?
S3 Sb2 S3 89.206(9) 2 10 ?
La2 Sb2 S3 97.04(4) . 3 ?
S4 Sb2 S3 95.99(9) 5 3 ?
S4 Sb2 S3 95.99(9) 18 3 ?
S4 Sb2 S3 70.31(9) . 3 ?
S4 Sb2 S3 70.31(9) 16 3 ?
S3 Sb2 S3 89.206(9) 7 3 ?
S3 Sb2 S3 89.206(9) 2 3 ?
S3 Sb2 S3 165.93(8) 10 3 ?
Sb1 S1 Sb1 16.22(2) 22_655 3 ?
Sb1 S1 La1 86.98(2) 22_655 17_655 ?
Sb1 S1 La1 100.74(3) 3 17_655 ?
Sb1 S1 La1 100.74(3) 22_655 . ?
Sb1 S1 La1 86.98(2) 3 . ?
La1 S1 La1 115.72(3) 17_655 . ?
Sb1 S1 La2 96.58(3) 22_655 . ?
Sb1 S1 La2 88.24(2) 3 . ?
La1 S1 La2 152.26(3) 17_655 . ?
La1 S1 La2 90.719(14) . . ?
Sb1 S1 La2 88.24(2) 22_655 13_655 ?
Sb1 S1 La2 96.58(3) 3 13_655 ?
La1 S1 La2 90.719(14) 17_655 13_655 ?
La1 S1 La2 152.26(3) . 13_655 ?
La2 S1 La2 62.02(3) . 13_655 ?
S2 S2 La1 120.520(13) 8_656 . ?
S2 S2 La1 120.520(13) 8_656 17_655 ?
La1 S2 La1 117.07(3) . 17_655 ?
S2 S2 La3 70.480(15) 8_656 . ?
La1 S2 La3 93.214(18) . . ?
La1 S2 La3 93.214(18) 17_655 . ?
Sb1 S3 Sb2 153.51(6) . 3 ?
Sb1 S3 Sb2 102.96(5) . 2 ?
Sb2 S3 Sb2 103.54(7) 3 2 ?
Sb1 S3 La2 135.35(5) . 3 ?
Sb2 S3 La2 18.16(3) 3 3 ?
Sb2 S3 La2 121.69(6) 2 3 ?
Sb1 S3 La1 83.29(2) . . ?
Sb2 S3 La1 94.80(2) 3 . ?
Sb2 S3 La1 94.12(2) 2 . ?
La2 S3 La1 92.876(19) 3 . ?
Sb1 S3 La1 83.29(2) . 17 ?
Sb2 S3 La1 94.80(2) 3 17 ?
Sb2 S3 La1 94.12(2) 2 17 ?
La2 S3 La1 92.876(19) 3 17 ?
La1 S3 La1 165.53(5) . 17 ?
Sb1 S3 La2 85.06(3) . 2 ?
Sb2 S3 La2 121.43(6) 3 2 ?
Sb2 S3 La2 17.90(3) 2 2 ?
La2 S3 La2 139.59(5) 3 2 ?
La1 S3 La2 92.101(19) . 2 ?
La1 S3 La2 92.101(19) 17 2 ?
S4 S4 S4 90.0 17 18 ?
S4 S4 S4 90.0 17 16 ?
S4 S4 S4 90.0 18 16 ?
S4 S4 S4 45.0 17 6 ?
S4 S4 S4 90.0 18 6 ?
S4 S4 S4 45.0 16 6 ?
S4 S4 S4 45.0 17 4 ?
S4 S4 S4 45.0 18 4 ?
S4 S4 S4 90.0 16 4 ?
S4 S4 S4 60.0 6 4 ?
S4 S4 S4 90.0 17 5 ?
S4 S4 S4 45.0 18 5 ?
S4 S4 S4 45.0 16 5 ?
S4 S4 S4 60.0 6 5 ?
S4 S4 S4 60.0 4 5 ?
S4 S4 S4 54.7 17 13 ?
S4 S4 S4 54.7 18 13 ?
S4 S4 S4 54.7 16 13 ?
S4 S4 S4 35.3 6 13 ?
S4 S4 S4 35.3 4 13 ?
S4 S4 S4 35.3 5 13 ?
S4 S4 Sb2 77.15(8) 17 2 ?
S4 S4 Sb2 161.67(12) 18 2 ?
S4 S4 Sb2 77.15(8) 16 2 ?
S4 S4 Sb2 71.67(12) 6 2 ?
S4 S4 Sb2 120.93(10) 4 2 ?
S4 S4 Sb2 120.93(10) 5 2 ?
S4 S4 Sb2 106.94(12) 13 2 ?
S4 S4 Sb2 161.67(12) 17 . ?
S4 S4 Sb2 77.15(8) 18 . ?
S4 S4 Sb2 77.15(8) 16 . ?
S4 S4 Sb2 120.93(10) 6 . ?
S4 S4 Sb2 120.93(10) 4 . ?
S4 S4 Sb2 71.67(12) 5 . ?
S4 S4 Sb2 106.94(12) 13 . ?
Sb2 S4 Sb2 111.88(11) 2 . ?
S4 S4 Sb2 77.15(8) 17 3 ?
S4 S4 Sb2 77.15(8) 18 3 ?
S4 S4 Sb2 161.67(12) 16 3 ?
S4 S4 Sb2 120.93(10) 6 3 ?
S4 S4 Sb2 71.67(12) 4 3 ?
S4 S4 Sb2 120.93(10) 5 3 ?
S4 S4 Sb2 106.94(12) 13 3 ?
Sb2 S4 Sb2 111.88(11) 2 3 ?
Sb2 S4 Sb2 111.88(11) . 3 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        29.99
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.200
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.120
####################################################################### 
# 
# 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_La122Sb86S379
_database_code_depnum_ccdc_archive 'CCDC 2052791'
loop_
_audit_author_name
_audit_author_address
'Abdeljalil Assoud'
;University of Waterloo
Canada
;
_audit_update_record             
;
2020-12-22 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'La12.18 S37.86 Sb8.59'
_chemical_formula_weight         3951.55

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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Pm-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'

_cell_length_a                   11.1455(2)
_cell_length_b                   11.1455(2)
_cell_length_c                   11.1455(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1384.52(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7992
_cell_measurement_theta_max      30.006
_cell_measurement_theta_min      3.166

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1738
_exptl_absorpt_coefficient_mu    14.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3209
_exptl_absorpt_correction_T_max  0.7574
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12104
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0068
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         29.94
_reflns_number_total             779
_reflns_number_gt                748
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_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)+(0.0041P)²+4.5963P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00059(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         779
_refine_ls_number_parameters     45
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0148
_refine_ls_R_factor_gt           0.0136
_refine_ls_wR_factor_ref         0.0278
_refine_ls_wR_factor_gt          0.0272
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_restrained_S_all      1.183
_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
La1 La 0.268794(11) 0.268794(11) 0.268794(11) 0.01032(6) Uani 1 3 d S . .
La2 La 0.35667(7) 0.0000 0.0000 0.0185(2) Uani 0.529(2) 4 d SP . .
La3 La 0.5000 0.5000 0.5000 0.01046(12) Uani 1 24 d S . .
Sb1 Sb 0.0000 0.46966(4) 0.32801(4) 0.01555(11) Uani 0.50 2 d SP . .
Sb2 Sb 0.27499(14) 0.0000 0.0000 0.0428(4) Uani 0.432(3) 4 d SP . .
S1 S 0.5000 0.17772(7) 0.15549(7) 0.01330(15) Uani 1 2 d S . .
S2 S 0.5000 0.23611(7) 0.40646(7) 0.01046(14) Uani 1 2 d S . .
S3 S 0.0000 0.24387(10) 0.24634(10) 0.0279(2) Uani 1 2 d S . .
S4 S 0.0518(3) 0.0518(3) 0.0518(3) 0.0224(12) Uani 0.232(4) 3 d SP . .


_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
La1 S2 3.0212(4) 5 ?
La1 S2 3.0212(4) . ?
La1 S2 3.0212(4) 9 ?
La1 S3 3.0191(2) 9 ?
La1 S3 3.0191(2) 5 ?
La1 S3 3.0191(2) . ?
La1 S1 3.0440(4) . ?
La1 S1 3.0440(4) 5 ?
La1 S1 3.0440(4) 9 ?
La2 Sb2 0.9104(14) . ?
La2 S3 2.9833(10) 6 ?
La2 S3 2.9833(10) 5 ?
La2 S3 3.0197(10) 22 ?
La2 S3 3.0197(10) 9 ?
La2 S1 3.0787(8) . ?
La2 S1 3.0787(8) 13_655 ?
La2 S1 3.0787(8) 14 ?
La2 S1 3.0787(8) 2_655 ?
La2 La2 3.1949(16) 13_655 ?
La3 S2 3.1205(8) 17_666 ?
La3 S2 3.1205(8) . ?
La3 S2 3.1205(8) 13_666 ?
La3 S2 3.1205(8) 5 ?
La3 S2 3.1205(8) 21_666 ?
La3 S2 3.1205(8) 9 ?
La3 S2 3.1205(8) 2_665 ?
La3 S2 3.1205(8) 6_566 ?
La3 S2 3.1205(8) 14_556 ?
La3 S2 3.1205(8) 18_655 ?
La3 S2 3.1205(8) 22_565 ?
La3 S2 3.1205(8) 10_656 ?
Sb1 Sb1 0.6762(8) 2_565 ?
Sb1 S1 2.4338(8) 18 ?
Sb1 S1 2.4338(8) 5 ?
Sb1 S3 2.6762(13) . ?
Sb2 S4 2.618(2) 4 ?
Sb2 S4 2.618(2) 15 ?
Sb2 S4 2.618(2) 14 ?
Sb2 S4 2.618(2) . ?
Sb2 S3 2.7367(11) 6 ?
Sb2 S3 2.7367(11) 5 ?
Sb2 S3 2.7674(11) 22 ?
Sb2 S3 2.7674(11) 9 ?
S1 Sb1 2.4338(8) 10_655 ?
S1 Sb1 2.4338(8) 9 ?
S1 La1 3.0440(4) 16_655 ?
S1 La2 3.0787(8) 13_655 ?
S2 S2 2.0851(15) 14_556 ?
S2 La1 3.0212(4) 16_655 ?
S3 Sb2 2.7367(11) 9 ?
S3 Sb2 2.7674(11) 5 ?
S3 La2 2.9833(10) 9 ?
S3 La1 3.0191(2) 16 ?
S3 La2 3.0197(10) 5 ?
S4 S4 1.155(6) 16 ?
S4 S4 1.155(6) 15 ?
S4 S4 1.155(6) 14 ?
S4 S4 1.634(8) 3 ?
S4 S4 1.634(8) 2 ?
S4 S4 1.634(8) 4 ?
S4 S4 2.001(10) 13 ?
S4 Sb2 2.618(2) 5 ?
S4 Sb2 2.618(2) 9 ?

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 La1 S2 74.39(2) 5 . ?
S2 La1 S2 74.39(2) 5 9 ?
S2 La1 S2 74.39(2) . 9 ?
S2 La1 S3 89.87(3) 5 9 ?
S2 La1 S3 124.92(2) . 9 ?
S2 La1 S3 151.33(2) 9 9 ?
S2 La1 S3 151.33(2) 5 5 ?
S2 La1 S3 89.87(3) . 5 ?
S2 La1 S3 124.92(2) 9 5 ?
S3 La1 S3 79.56(4) 9 5 ?
S2 La1 S3 124.92(2) 5 . ?
S2 La1 S3 151.33(2) . . ?
S2 La1 S3 89.87(3) 9 . ?
S3 La1 S3 79.56(4) 9 . ?
S3 La1 S3 79.56(4) 5 . ?
S2 La1 S1 78.723(19) 5 . ?
S2 La1 S1 56.524(18) . . ?
S2 La1 S1 128.71(2) 9 . ?
S3 La1 S1 68.81(2) 9 . ?
S3 La1 S1 72.61(2) 5 . ?
S3 La1 S1 140.80(3) . . ?
S2 La1 S1 56.524(18) 5 5 ?
S2 La1 S1 128.71(2) . 5 ?
S2 La1 S1 78.723(19) 9 5 ?
S3 La1 S1 72.61(2) 9 5 ?
S3 La1 S1 140.80(3) 5 5 ?
S3 La1 S1 68.81(2) . 5 ?
S1 La1 S1 119.681(3) . 5 ?
S2 La1 S1 128.71(2) 5 9 ?
S2 La1 S1 78.723(19) . 9 ?
S2 La1 S1 56.524(18) 9 9 ?
S3 La1 S1 140.80(3) 9 9 ?
S3 La1 S1 68.81(2) 5 9 ?
S3 La1 S1 72.61(2) . 9 ?
S1 La1 S1 119.681(3) . 9 ?
S1 La1 S1 119.681(3) 5 9 ?
Sb2 La2 S3 65.66(3) . 6 ?
Sb2 La2 S3 65.66(3) . 5 ?
S3 La2 S3 131.31(5) 6 5 ?
Sb2 La2 S3 65.40(3) . 22 ?
S3 La2 S3 80.12(2) 6 22 ?
S3 La2 S3 80.12(2) 5 22 ?
Sb2 La2 S3 65.40(3) . 9 ?
S3 La2 S3 80.12(2) 6 9 ?
S3 La2 S3 80.12(2) 5 9 ?
S3 La2 S3 130.79(5) 22 9 ?
Sb2 La2 S1 121.256(15) . . ?
S3 La2 S1 136.612(17) 6 . ?
S3 La2 S1 72.61(2) 5 . ?
S3 La2 S1 143.225(17) 22 . ?
S3 La2 S1 68.35(2) 9 . ?
Sb2 La2 S1 121.256(15) . 13_655 ?
S3 La2 S1 72.61(2) 6 13_655 ?
S3 La2 S1 136.612(17) 5 13_655 ?
S3 La2 S1 68.35(2) 22 13_655 ?
S3 La2 S1 143.225(17) 9 13_655 ?
S1 La2 S1 117.49(3) . 13_655 ?
Sb2 La2 S1 121.256(15) . 14 ?
S3 La2 S1 72.61(2) 6 14 ?
S3 La2 S1 136.612(17) 5 14 ?
S3 La2 S1 143.225(17) 22 14 ?
S3 La2 S1 68.35(2) 9 14 ?
S1 La2 S1 68.51(3) . 14 ?
S1 La2 S1 80.09(3) 13_655 14 ?
Sb2 La2 S1 121.256(15) . 2_655 ?
S3 La2 S1 136.612(17) 6 2_655 ?
S3 La2 S1 72.61(2) 5 2_655 ?
S3 La2 S1 68.35(2) 22 2_655 ?
S3 La2 S1 143.225(17) 9 2_655 ?
S1 La2 S1 80.09(3) . 2_655 ?
S1 La2 S1 68.51(3) 13_655 2_655 ?
S1 La2 S1 117.49(3) 14 2_655 ?
Sb2 La2 La2 180.0 . 13_655 ?
S3 La2 La2 114.34(3) 6 13_655 ?
S3 La2 La2 114.34(3) 5 13_655 ?
S3 La2 La2 114.60(3) 22 13_655 ?
S3 La2 La2 114.60(3) 9 13_655 ?
S1 La2 La2 58.744(15) . 13_655 ?
S1 La2 La2 58.744(15) 13_655 13_655 ?
S1 La2 La2 58.744(15) 14 13_655 ?
S1 La2 La2 58.744(15) 2_655 13_655 ?
S2 La3 S2 108.354(11) 17_666 . ?
S2 La3 S2 71.646(11) 17_666 13_666 ?
S2 La3 S2 180.0 . 13_666 ?
S2 La3 S2 180.0 17_666 5 ?
S2 La3 S2 71.646(11) . 5 ?
S2 La3 S2 108.354(11) 13_666 5 ?
S2 La3 S2 71.646(11) 17_666 21_666 ?
S2 La3 S2 108.354(11) . 21_666 ?
S2 La3 S2 71.646(11) 13_666 21_666 ?
S2 La3 S2 108.354(11) 5 21_666 ?
S2 La3 S2 108.354(11) 17_666 9 ?
S2 La3 S2 71.646(11) . 9 ?
S2 La3 S2 108.354(11) 13_666 9 ?
S2 La3 S2 71.646(11) 5 9 ?
S2 La3 S2 180.0 21_666 9 ?
S2 La3 S2 108.354(11) 17_666 2_665 ?
S2 La3 S2 140.97(3) . 2_665 ?
S2 La3 S2 39.03(3) 13_666 2_665 ?
S2 La3 S2 71.646(11) 5 2_665 ?
S2 La3 S2 71.646(11) 21_666 2_665 ?
S2 La3 S2 108.354(11) 9 2_665 ?
S2 La3 S2 39.03(3) 17_666 6_566 ?
S2 La3 S2 108.354(11) . 6_566 ?
S2 La3 S2 71.646(11) 13_666 6_566 ?
S2 La3 S2 140.97(3) 5 6_566 ?
S2 La3 S2 108.354(11) 21_666 6_566 ?
S2 La3 S2 71.646(11) 9 6_566 ?
S2 La3 S2 108.354(11) 2_665 6_566 ?
S2 La3 S2 71.646(11) 17_666 14_556 ?
S2 La3 S2 39.03(3) . 14_556 ?
S2 La3 S2 140.97(3) 13_666 14_556 ?
S2 La3 S2 108.354(11) 5 14_556 ?
S2 La3 S2 108.354(11) 21_666 14_556 ?
S2 La3 S2 71.646(11) 9 14_556 ?
S2 La3 S2 180.0 2_665 14_556 ?
S2 La3 S2 71.646(11) 6_566 14_556 ?
S2 La3 S2 140.97(3) 17_666 18_655 ?
S2 La3 S2 71.646(11) . 18_655 ?
S2 La3 S2 108.354(11) 13_666 18_655 ?
S2 La3 S2 39.03(3) 5 18_655 ?
S2 La3 S2 71.646(11) 21_666 18_655 ?
S2 La3 S2 108.354(11) 9 18_655 ?
S2 La3 S2 71.646(11) 2_665 18_655 ?
S2 La3 S2 180.0 6_566 18_655 ?
S2 La3 S2 108.354(11) 14_556 18_655 ?
S2 La3 S2 108.354(11) 17_666 22_565 ?
S2 La3 S2 108.354(11) . 22_565 ?
S2 La3 S2 71.646(11) 13_666 22_565 ?
S2 La3 S2 71.646(11) 5 22_565 ?
S2 La3 S2 140.97(3) 21_666 22_565 ?
S2 La3 S2 39.03(3) 9 22_565 ?
S2 La3 S2 71.646(11) 2_665 22_565 ?
S2 La3 S2 71.646(11) 6_566 22_565 ?
S2 La3 S2 108.354(11) 14_556 22_565 ?
S2 La3 S2 108.354(11) 18_655 22_565 ?
S2 La3 S2 71.646(11) 17_666 10_656 ?
S2 La3 S2 71.646(11) . 10_656 ?
S2 La3 S2 108.354(11) 13_666 10_656 ?
S2 La3 S2 108.354(11) 5 10_656 ?
S2 La3 S2 39.03(3) 21_666 10_656 ?
S2 La3 S2 140.97(3) 9 10_656 ?
S2 La3 S2 108.354(11) 2_665 10_656 ?
S2 La3 S2 108.354(11) 6_566 10_656 ?
S2 La3 S2 71.646(11) 14_556 10_656 ?
S2 La3 S2 71.646(11) 18_655 10_656 ?
S2 La3 S2 180.0 22_565 10_656 ?
Sb1 Sb1 S1 82.015(10) 2_565 18 ?
Sb1 Sb1 S1 82.015(10) 2_565 5 ?
S1 Sb1 S1 90.80(4) 18 5 ?
Sb1 Sb1 S3 160.11(2) 2_565 . ?
S1 Sb1 S3 84.060(19) 18 . ?
S1 Sb1 S3 84.060(19) 5 . ?
La2 Sb2 S4 161.81(10) . 4 ?
La2 Sb2 S4 161.81(10) . 15 ?
S4 Sb2 S4 25.50(14) 4 15 ?
La2 Sb2 S4 161.81(10) . 14 ?
S4 Sb2 S4 25.50(14) 4 14 ?
S4 Sb2 S4 36.4(2) 15 14 ?
La2 Sb2 S4 161.81(10) . . ?
S4 Sb2 S4 36.4(2) 4 . ?
S4 Sb2 S4 25.50(14) 15 . ?
S4 Sb2 S4 25.50(14) 14 . ?
La2 Sb2 S3 96.70(4) . 6 ?
S4 Sb2 S3 70.73(8) 4 6 ?
S4 Sb2 S3 96.22(8) 15 6 ?
S4 Sb2 S3 70.73(8) 14 6 ?
S4 Sb2 S3 96.22(8) . 6 ?
La2 Sb2 S3 96.70(4) . 5 ?
S4 Sb2 S3 96.22(8) 4 5 ?
S4 Sb2 S3 70.73(8) 15 5 ?
S4 Sb2 S3 96.22(8) 14 5 ?
S4 Sb2 S3 70.73(8) . 5 ?
S3 Sb2 S3 166.60(8) 6 5 ?
La2 Sb2 S3 97.20(4) . 22 ?
S4 Sb2 S3 70.24(8) 4 22 ?
S4 Sb2 S3 70.24(8) 15 22 ?
S4 Sb2 S3 95.73(8) 14 22 ?
S4 Sb2 S3 95.73(8) . 22 ?
S3 Sb2 S3 89.162(9) 6 22 ?
S3 Sb2 S3 89.162(9) 5 22 ?
La2 Sb2 S3 97.20(4) . 9 ?
S4 Sb2 S3 95.73(8) 4 9 ?
S4 Sb2 S3 95.73(8) 15 9 ?
S4 Sb2 S3 70.24(8) 14 9 ?
S4 Sb2 S3 70.24(8) . 9 ?
S3 Sb2 S3 89.162(9) 6 9 ?
S3 Sb2 S3 89.162(9) 5 9 ?
S3 Sb2 S3 165.60(8) 22 9 ?
Sb1 S1 Sb1 15.97(2) 10_655 9 ?
Sb1 S1 La1 87.036(19) 10_655 16_655 ?
Sb1 S1 La1 100.57(2) 9 16_655 ?
Sb1 S1 La1 100.57(2) 10_655 . ?
Sb1 S1 La1 87.036(19) 9 . ?
La1 S1 La1 115.68(3) 16_655 . ?
Sb1 S1 La2 96.55(2) 10_655 . ?
Sb1 S1 La2 88.28(2) 9 . ?
La1 S1 La2 152.54(3) 16_655 . ?
La1 S1 La2 90.505(14) . . ?
Sb1 S1 La2 88.28(2) 10_655 13_655 ?
Sb1 S1 La2 96.55(2) 9 13_655 ?
La1 S1 La2 90.505(14) 16_655 13_655 ?
La1 S1 La2 152.54(3) . 13_655 ?
La2 S1 La2 62.51(3) . 13_655 ?
S2 S2 La1 120.522(12) 14_556 . ?
S2 S2 La1 120.522(12) 14_556 16_655 ?
La1 S2 La1 117.07(2) . 16_655 ?
S2 S2 La3 70.483(13) 14_556 . ?
La1 S2 La3 93.211(17) . . ?
La1 S2 La3 93.211(17) 16_655 . ?
Sb1 S3 Sb2 153.41(6) . 9 ?
Sb1 S3 Sb2 102.69(4) . 5 ?
Sb2 S3 Sb2 103.90(8) 9 5 ?
Sb1 S3 La2 135.77(4) . 9 ?
Sb2 S3 La2 17.64(3) 9 9 ?
Sb2 S3 La2 121.54(6) 5 9 ?
Sb1 S3 La1 83.41(2) . . ?
Sb2 S3 La1 94.69(2) 9 . ?
Sb2 S3 La1 94.05(2) 5 . ?
La2 S3 La1 92.847(18) 9 . ?
Sb1 S3 La1 83.41(2) . 16 ?
Sb2 S3 La1 94.69(2) 9 16 ?
Sb2 S3 La1 94.05(2) 5 16 ?
La2 S3 La1 92.847(18) 9 16 ?
La1 S3 La1 165.77(5) . 16 ?
Sb1 S3 La2 85.28(3) . 5 ?
Sb2 S3 La2 121.31(6) 9 5 ?
Sb2 S3 La2 17.40(3) 5 5 ?
La2 S3 La2 138.95(5) 9 5 ?
La1 S3 La2 92.124(18) . 5 ?
La1 S3 La2 92.124(18) 16 5 ?
S4 S4 S4 90.0 16 15 ?
S4 S4 S4 90.0 16 14 ?
S4 S4 S4 90.0 15 14 ?
S4 S4 S4 45.0 16 3 ?
S4 S4 S4 90.0 15 3 ?
S4 S4 S4 45.0 14 3 ?
S4 S4 S4 45.0 16 2 ?
S4 S4 S4 45.0 15 2 ?
S4 S4 S4 90.0 14 2 ?
S4 S4 S4 60.0 3 2 ?
S4 S4 S4 90.0 16 4 ?
S4 S4 S4 45.0 15 4 ?
S4 S4 S4 45.0 14 4 ?
S4 S4 S4 60.0 3 4 ?
S4 S4 S4 60.0 2 4 ?
S4 S4 S4 54.7 16 13 ?
S4 S4 S4 54.7 15 13 ?
S4 S4 S4 54.7 14 13 ?
S4 S4 S4 35.3 3 13 ?
S4 S4 S4 35.3 2 13 ?
S4 S4 S4 35.3 4 13 ?
S4 S4 Sb2 161.81(10) 16 . ?
S4 S4 Sb2 77.25(7) 15 . ?
S4 S4 Sb2 77.25(7) 14 . ?
S4 S4 Sb2 121.05(8) 3 . ?
S4 S4 Sb2 121.05(8) 2 . ?
S4 S4 Sb2 71.81(10) 4 . ?
S4 S4 Sb2 107.08(10) 13 . ?
S4 S4 Sb2 77.25(7) 16 5 ?
S4 S4 Sb2 161.81(10) 15 5 ?
S4 S4 Sb2 77.25(7) 14 5 ?
S4 S4 Sb2 71.81(10) 3 5 ?
S4 S4 Sb2 121.05(8) 2 5 ?
S4 S4 Sb2 121.05(8) 4 5 ?
S4 S4 Sb2 107.08(10) 13 5 ?
Sb2 S4 Sb2 111.75(9) . 5 ?
S4 S4 Sb2 77.25(7) 16 9 ?
S4 S4 Sb2 77.25(7) 15 9 ?
S4 S4 Sb2 161.81(10) 14 9 ?
S4 S4 Sb2 121.05(8) 3 9 ?
S4 S4 Sb2 71.81(10) 2 9 ?
S4 S4 Sb2 121.05(8) 4 9 ?
S4 S4 Sb2 107.08(10) 13 9 ?
Sb2 S4 Sb2 111.75(9) . 9 ?
Sb2 S4 Sb2 111.75(9) 5 9 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S3 La2 Sb2 S4 45.0 6 . . 4 ?
S3 La2 Sb2 S4 -135.0 5 . . 4 ?
S3 La2 Sb2 S4 -45.0 22 . . 4 ?
S3 La2 Sb2 S4 135.0 9 . . 4 ?
S1 La2 Sb2 S4 176.182(17) . . . 4 ?
S1 La2 Sb2 S4 -3.818(17) 13_655 . . 4 ?
S1 La2 Sb2 S4 93.818(17) 14 . . 4 ?
S1 La2 Sb2 S4 -86.182(17) 2_655 . . 4 ?
La2 La2 Sb2 S4 0.0 13_655 . . 4 ?
S3 La2 Sb2 S4 135.0 6 . . 15 ?
S3 La2 Sb2 S4 -45.0 5 . . 15 ?
S3 La2 Sb2 S4 45.0 22 . . 15 ?
S3 La2 Sb2 S4 -135.0 9 . . 15 ?
S1 La2 Sb2 S4 -93.818(17) . . . 15 ?
S1 La2 Sb2 S4 86.182(17) 13_655 . . 15 ?
S1 La2 Sb2 S4 -176.182(17) 14 . . 15 ?
S1 La2 Sb2 S4 3.818(17) 2_655 . . 15 ?
La2 La2 Sb2 S4 0.0 13_655 . . 15 ?
S3 La2 Sb2 S4 -45.0 6 . . 14 ?
S3 La2 Sb2 S4 135.0 5 . . 14 ?
S3 La2 Sb2 S4 -135.0 22 . . 14 ?
S3 La2 Sb2 S4 45.0 9 . . 14 ?
S1 La2 Sb2 S4 86.182(17) . . . 14 ?
S1 La2 Sb2 S4 -93.818(17) 13_655 . . 14 ?
S1 La2 Sb2 S4 3.818(17) 14 . . 14 ?
S1 La2 Sb2 S4 -176.182(17) 2_655 . . 14 ?
La2 La2 Sb2 S4 0.0 13_655 . . 14 ?
S3 La2 Sb2 S4 -135.0 6 . . . ?
S3 La2 Sb2 S4 45.0 5 . . . ?
S3 La2 Sb2 S4 135.0 22 . . . ?
S3 La2 Sb2 S4 -45.0 9 . . . ?
S1 La2 Sb2 S4 -3.818(17) . . . . ?
S1 La2 Sb2 S4 176.182(17) 13_655 . . . ?
S1 La2 Sb2 S4 -86.182(17) 14 . . . ?
S1 La2 Sb2 S4 93.818(17) 2_655 . . . ?
La2 La2 Sb2 S4 0.0 13_655 . . . ?
S3 La2 Sb2 S3 180.0 5 . . 6 ?
S3 La2 Sb2 S3 -90.0 22 . . 6 ?
S3 La2 Sb2 S3 90.0 9 . . 6 ?
S1 La2 Sb2 S3 131.182(17) . . . 6 ?
S1 La2 Sb2 S3 -48.818(17) 13_655 . . 6 ?
S1 La2 Sb2 S3 48.818(17) 14 . . 6 ?
S1 La2 Sb2 S3 -131.182(17) 2_655 . . 6 ?
La2 La2 Sb2 S3 0.0 13_655 . . 6 ?
S3 La2 Sb2 S3 180.0 6 . . 5 ?
S3 La2 Sb2 S3 90.0 22 . . 5 ?
S3 La2 Sb2 S3 -90.0 9 . . 5 ?
S1 La2 Sb2 S3 -48.818(17) . . . 5 ?
S1 La2 Sb2 S3 131.182(17) 13_655 . . 5 ?
S1 La2 Sb2 S3 -131.182(17) 14 . . 5 ?
S1 La2 Sb2 S3 48.818(17) 2_655 . . 5 ?
La2 La2 Sb2 S3 0.0 13_655 . . 5 ?
S3 La2 Sb2 S3 90.0 6 . . 22 ?
S3 La2 Sb2 S3 -90.0 5 . . 22 ?
S3 La2 Sb2 S3 180.0 9 . . 22 ?
S1 La2 Sb2 S3 -138.818(17) . . . 22 ?
S1 La2 Sb2 S3 41.182(17) 13_655 . . 22 ?
S1 La2 Sb2 S3 138.818(17) 14 . . 22 ?
S1 La2 Sb2 S3 -41.182(17) 2_655 . . 22 ?
La2 La2 Sb2 S3 0.0 13_655 . . 22 ?
S3 La2 Sb2 S3 -90.0 6 . . 9 ?
S3 La2 Sb2 S3 90.0 5 . . 9 ?
S3 La2 Sb2 S3 180.0 22 . . 9 ?
S1 La2 Sb2 S3 41.182(17) . . . 9 ?
S1 La2 Sb2 S3 -138.818(17) 13_655 . . 9 ?
S1 La2 Sb2 S3 -41.182(17) 14 . . 9 ?
S1 La2 Sb2 S3 138.818(17) 2_655 . . 9 ?
La2 La2 Sb2 S3 0.0 13_655 . . 9 ?
S2 La1 S1 Sb1 -42.78(2) 5 . . 10_655 ?
S2 La1 S1 Sb1 -121.41(3) . . . 10_655 ?
S2 La1 S1 Sb1 -102.02(3) 9 . . 10_655 ?
S3 La1 S1 Sb1 51.51(3) 9 . . 10_655 ?
S3 La1 S1 Sb1 136.80(3) 5 . . 10_655 ?
S3 La1 S1 Sb1 90.00(4) . . . 10_655 ?
S1 La1 S1 Sb1 -2.33(4) 5 . . 10_655 ?
S1 La1 S1 Sb1 -171.115(11) 9 . . 10_655 ?
S2 La1 S1 Sb1 -51.29(2) 5 . . 9 ?
S2 La1 S1 Sb1 -129.92(3) . . . 9 ?
S2 La1 S1 Sb1 -110.53(2) 9 . . 9 ?
S3 La1 S1 Sb1 43.00(3) 9 . . 9 ?
S3 La1 S1 Sb1 128.29(3) 5 . . 9 ?
S3 La1 S1 Sb1 81.48(4) . . . 9 ?
S1 La1 S1 Sb1 -10.85(4) 5 . . 9 ?
S1 La1 S1 Sb1 -179.627(13) 9 . . 9 ?
S2 La1 S1 La1 49.02(3) 5 . . 16_655 ?
S2 La1 S1 La1 -29.61(2) . . . 16_655 ?
S2 La1 S1 La1 -10.22(4) 9 . . 16_655 ?
S3 La1 S1 La1 143.31(4) 9 . . 16_655 ?
S3 La1 S1 La1 -131.40(4) 5 . . 16_655 ?
S3 La1 S1 La1 -178.21(3) . . . 16_655 ?
S1 La1 S1 La1 89.46(3) 5 . . 16_655 ?
S1 La1 S1 La1 -79.32(4) 9 . . 16_655 ?
S2 La1 S1 La2 -139.54(2) 5 . . . ?
S2 La1 S1 La2 141.83(3) . . . . ?
S2 La1 S1 La2 161.217(16) 9 . . . ?
S3 La1 S1 La2 -45.25(3) 9 . . . ?
S3 La1 S1 La2 40.04(3) 5 . . . ?
S3 La1 S1 La2 -6.77(4) . . . . ?
S1 La1 S1 La2 -99.09(3) 5 . . . ?
S1 La1 S1 La2 92.12(3) 9 . . . ?
S2 La1 S1 La2 -149.81(6) 5 . . 13_655 ?
S2 La1 S1 La2 131.56(7) . . . 13_655 ?
S2 La1 S1 La2 150.95(5) 9 . . 13_655 ?
S3 La1 S1 La2 -55.52(6) 9 . . 13_655 ?
S3 La1 S1 La2 29.77(6) 5 . . 13_655 ?
S3 La1 S1 La2 -17.04(8) . . . 13_655 ?
S1 La1 S1 La2 -109.36(6) 5 . . 13_655 ?
S1 La1 S1 La2 81.85(7) 9 . . 13_655 ?
Sb2 La2 S1 Sb1 -95.386(15) . . . 10_655 ?
S3 La2 S1 Sb1 -8.82(5) 6 . . 10_655 ?
S3 La2 S1 Sb1 -141.32(2) 5 . . 10_655 ?
S3 La2 S1 Sb1 174.70(5) 22 . . 10_655 ?
S3 La2 S1 Sb1 -55.29(2) 9 . . 10_655 ?
S1 La2 S1 Sb1 84.614(15) 13_655 . . 10_655 ?
S1 La2 S1 Sb1 19.03(2) 14 . . 10_655 ?
S1 La2 S1 Sb1 143.943(16) 2_655 . . 10_655 ?
La2 La2 S1 Sb1 84.614(15) 13_655 . . 10_655 ?
Sb2 La2 S1 Sb1 -81.702(17) . . . 9 ?
S3 La2 S1 Sb1 4.87(5) 6 . . 9 ?
S3 La2 S1 Sb1 -127.64(2) 5 . . 9 ?
S3 La2 S1 Sb1 -171.62(5) 22 . . 9 ?
S3 La2 S1 Sb1 -41.60(2) 9 . . 9 ?
S1 La2 S1 Sb1 98.298(17) 13_655 . . 9 ?
S1 La2 S1 Sb1 32.714(19) 14 . . 9 ?
S1 La2 S1 Sb1 157.628(14) 2_655 . . 9 ?
La2 La2 S1 Sb1 98.298(17) 13_655 . . 9 ?
Sb2 La2 S1 La1 168.41(5) . . . 16_655 ?
S3 La2 S1 La1 -105.02(7) 6 . . 16_655 ?
S3 La2 S1 La1 122.47(7) 5 . . 16_655 ?
S3 La2 S1 La1 78.49(8) 22 . . 16_655 ?
S3 La2 S1 La1 -151.49(6) 9 . . 16_655 ?
S1 La2 S1 La1 -11.59(5) 13_655 . . 16_655 ?
S1 La2 S1 La1 -77.18(6) 14 . . 16_655 ?
S1 La2 S1 La1 47.74(7) 2_655 . . 16_655 ?
La2 La2 S1 La1 -11.59(5) 13_655 . . 16_655 ?
Sb2 La2 S1 La1 5.32(2) . . . . ?
S3 La2 S1 La1 91.89(5) 6 . . . ?
S3 La2 S1 La1 -40.62(2) 5 . . . ?
S3 La2 S1 La1 -84.60(6) 22 . . . ?
S3 La2 S1 La1 45.417(19) 9 . . . ?
S1 La2 S1 La1 -174.68(2) 13_655 . . . ?
S1 La2 S1 La1 119.733(14) 14 . . . ?
S1 La2 S1 La1 -115.353(14) 2_655 . . . ?
La2 La2 S1 La1 -174.68(2) 13_655 . . . ?
Sb2 La2 S1 La2 180.0 . . . 13_655 ?
S3 La2 S1 La2 -93.43(5) 6 . . 13_655 ?
S3 La2 S1 La2 134.06(2) 5 . . 13_655 ?
S3 La2 S1 La2 90.08(5) 22 . . 13_655 ?
S3 La2 S1 La2 -139.90(2) 9 . . 13_655 ?
S1 La2 S1 La2 0.0 13_655 . . 13_655 ?
S1 La2 S1 La2 -65.584(16) 14 . . 13_655 ?
S1 La2 S1 La2 59.329(18) 2_655 . . 13_655 ?
S2 La1 S2 S2 108.063(10) 5 . . 14_556 ?
S2 La1 S2 S2 30.305(18) 9 . . 14_556 ?
S3 La1 S2 S2 -173.35(3) 9 . . 14_556 ?
S3 La1 S2 S2 -96.21(2) 5 . . 14_556 ?
S3 La1 S2 S2 -28.65(6) . . . 14_556 ?
S1 La1 S2 S2 -165.30(2) . . . 14_556 ?
S1 La1 S2 S2 91.35(2) 5 . . 14_556 ?
S1 La1 S2 S2 -27.806(15) 9 . . 14_556 ?
S2 La1 S2 La1 -56.38(3) 5 . . 16_655 ?
S2 La1 S2 La1 -134.14(2) 9 . . 16_655 ?
S3 La1 S2 La1 22.21(4) 9 . . 16_655 ?
S3 La1 S2 La1 99.35(3) 5 . . 16_655 ?
S3 La1 S2 La1 166.91(5) . . . 16_655 ?
S1 La1 S2 La1 30.26(3) . . . 16_655 ?
S1 La1 S2 La1 -73.09(4) 5 . . 16_655 ?
S1 La1 S2 La1 167.75(3) 9 . . 16_655 ?
S2 La1 S2 La3 38.879(7) 5 . . . ?
S2 La1 S2 La3 -38.879(7) 9 . . . ?
S3 La1 S2 La3 117.47(3) 9 . . . ?
S3 La1 S2 La3 -165.39(2) 5 . . . ?
S3 La1 S2 La3 -97.83(6) . . . . ?
S1 La1 S2 La3 125.52(3) . . . . ?
S1 La1 S2 La3 22.17(3) 5 . . . ?
S1 La1 S2 La3 -96.990(18) 9 . . . ?
S2 La3 S2 S2 20.610(15) 17_666 . . 14_556 ?
S2 La3 S2 S2 -108(100) 13_666 . . 14_556 ?
S2 La3 S2 S2 -159.390(15) 5 . . 14_556 ?
S2 La3 S2 S2 96.754(9) 21_666 . . 14_556 ?
S2 La3 S2 S2 -83.246(9) 9 . . 14_556 ?
S2 La3 S2 S2 180.0 2_665 . . 14_556 ?
S2 La3 S2 S2 -20.610(16) 6_566 . . 14_556 ?
S2 La3 S2 S2 159.390(16) 18_655 . . 14_556 ?
S2 La3 S2 S2 -96.754(9) 22_565 . . 14_556 ?
S2 La3 S2 S2 83.246(9) 10_656 . . 14_556 ?
S2 La3 S2 La1 141.928(3) 17_666 . . . ?
S2 La3 S2 La1 13(5) 13_666 . . . ?
S2 La3 S2 La1 -38.072(3) 5 . . . ?
S2 La3 S2 La1 -141.928(3) 21_666 . . . ?
S2 La3 S2 La1 38.072(3) 9 . . . ?
S2 La3 S2 La1 -58.682(13) 2_665 . . . ?
S2 La3 S2 La1 100.71(3) 6_566 . . . ?
S2 La3 S2 La1 121.318(13) 14_556 . . . ?
S2 La3 S2 La1 -79.29(3) 18_655 . . . ?
S2 La3 S2 La1 24.56(2) 22_565 . . . ?
S2 La3 S2 La1 -155.44(2) 10_656 . . . ?
S2 La3 S2 La1 -100.71(3) 17_666 . . 16_655 ?
S2 La3 S2 La1 130(11) 13_666 . . 16_655 ?
S2 La3 S2 La1 79.29(3) 5 . . 16_655 ?
S2 La3 S2 La1 -24.56(2) 21_666 . . 16_655 ?
S2 La3 S2 La1 155.44(2) 9 . . 16_655 ?
S2 La3 S2 La1 58.682(13) 2_665 . . 16_655 ?
S2 La3 S2 La1 -141.928(3) 6_566 . . 16_655 ?
S2 La3 S2 La1 -121.318(13) 14_556 . . 16_655 ?
S2 La3 S2 La1 38.072(3) 18_655 . . 16_655 ?
S2 La3 S2 La1 141.928(3) 22_565 . . 16_655 ?
S2 La3 S2 La1 -38.072(3) 10_656 . . 16_655 ?
Sb1 Sb1 S3 Sb2 180.0 2_565 . . 9 ?
S1 Sb1 S3 Sb2 -134.28(2) 18 . . 9 ?
S1 Sb1 S3 Sb2 134.28(2) 5 . . 9 ?
Sb1 Sb1 S3 Sb2 0.0 2_565 . . 5 ?
S1 Sb1 S3 Sb2 45.72(2) 18 . . 5 ?
S1 Sb1 S3 Sb2 -45.72(2) 5 . . 5 ?
Sb1 Sb1 S3 La2 180.0 2_565 . . 9 ?
S1 Sb1 S3 La2 -134.28(2) 18 . . 9 ?
S1 Sb1 S3 La2 134.28(2) 5 . . 9 ?
Sb1 Sb1 S3 La1 92.692(17) 2_565 . . . ?
S1 Sb1 S3 La1 138.41(3) 18 . . . ?
S1 Sb1 S3 La1 46.98(2) 5 . . . ?
Sb1 Sb1 S3 La1 -92.692(17) 2_565 . . 16 ?
S1 Sb1 S3 La1 -46.98(2) 18 . . 16 ?
S1 Sb1 S3 La1 -138.41(3) 5 . . 16 ?
Sb1 Sb1 S3 La2 0.0 2_565 . . 5 ?
S1 Sb1 S3 La2 45.72(2) 18 . . 5 ?
S1 Sb1 S3 La2 -45.72(2) 5 . . 5 ?
S2 La1 S3 Sb1 -31.38(4) 5 . . . ?
S2 La1 S3 Sb1 94.97(5) . . . . ?
S2 La1 S3 Sb1 39.37(2) 9 . . . ?
S3 La1 S3 Sb1 -113.83(4) 9 . . . ?
S3 La1 S3 Sb1 164.99(3) 5 . . . ?
S1 La1 S3 Sb1 -149.98(3) . . . . ?
S1 La1 S3 Sb1 -38.58(2) 5 . . . ?
S1 La1 S3 Sb1 94.11(3) 9 . . . ?
S2 La1 S3 Sb2 175.27(4) 5 . . 9 ?
S2 La1 S3 Sb2 -58.38(8) . . . 9 ?
S2 La1 S3 Sb2 -113.98(4) 9 . . 9 ?
S3 La1 S3 Sb2 92.82(3) 9 . . 9 ?
S3 La1 S3 Sb2 11.65(5) 5 . . 9 ?
S1 La1 S3 Sb2 56.67(6) . . . 9 ?
S1 La1 S3 Sb2 168.08(5) 5 . . 9 ?
S1 La1 S3 Sb2 -59.24(4) 9 . . 9 ?
S2 La1 S3 Sb2 70.94(5) 5 . . 5 ?
S2 La1 S3 Sb2 -162.70(5) . . . 5 ?
S2 La1 S3 Sb2 141.69(4) 9 . . 5 ?
S3 La1 S3 Sb2 -11.51(5) 9 . . 5 ?
S3 La1 S3 Sb2 -92.68(3) 5 . . 5 ?
S1 La1 S3 Sb2 -47.66(6) . . . 5 ?
S1 La1 S3 Sb2 63.75(4) 5 . . 5 ?
S1 La1 S3 Sb2 -163.57(5) 9 . . 5 ?
S2 La1 S3 La2 -167.14(2) 5 . . 9 ?
S2 La1 S3 La2 -40.79(7) . . . 9 ?
S2 La1 S3 La2 -96.39(3) 9 . . 9 ?
S3 La1 S3 La2 110.41(2) 9 . . 9 ?
S3 La1 S3 La2 29.23(4) 5 . . 9 ?
S1 La1 S3 La2 74.25(4) . . . 9 ?
S1 La1 S3 La2 -174.34(4) 5 . . 9 ?
S1 La1 S3 La2 -41.66(3) 9 . . 9 ?
S2 La1 S3 La1 -53.66(15) 5 . . 16 ?
S2 La1 S3 La1 72.69(15) . . . 16 ?
S2 La1 S3 La1 17.08(14) 9 . . 16 ?
S3 La1 S3 La1 -136.11(16) 9 . . 16 ?
S3 La1 S3 La1 142.71(15) 5 . . 16 ?
S1 La1 S3 La1 -172.27(12) . . . 16 ?
S1 La1 S3 La1 -60.86(14) 5 . . 16 ?
S1 La1 S3 La1 71.82(14) 9 . . 16 ?
S2 La1 S3 La2 53.62(4) 5 . . 5 ?
S2 La1 S3 La2 179.97(4) . . . 5 ?
S2 La1 S3 La2 124.37(3) 9 . . 5 ?
S3 La1 S3 La2 -28.83(4) 9 . . 5 ?
S3 La1 S3 La2 -110.004(19) 5 . . 5 ?
S1 La1 S3 La2 -64.98(5) . . . 5 ?
S1 La1 S3 La2 46.43(3) 5 . . 5 ?
S1 La1 S3 La2 179.11(4) 9 . . 5 ?
La2 Sb2 S4 S4 180.0 . . . 16 ?
S4 Sb2 S4 S4 0.0 4 . . 16 ?
S4 Sb2 S4 S4 -46.467(17) 15 . . 16 ?
S4 Sb2 S4 S4 46.467(17) 14 . . 16 ?
S3 Sb2 S4 S4 44.945(12) 6 . . 16 ?
S3 Sb2 S4 S4 -131.93(3) 5 . . 16 ?
S3 Sb2 S4 S4 -44.834(12) 22 . . 16 ?
S3 Sb2 S4 S4 131.81(3) 9 . . 16 ?
La2 Sb2 S4 S4 -133.533(17) . . . 15 ?
S4 Sb2 S4 S4 46.467(17) 4 . . 15 ?
S4 Sb2 S4 S4 92.93(3) 14 . . 15 ?
S3 Sb2 S4 S4 91.41(3) 6 . . 15 ?
S3 Sb2 S4 S4 -85.46(4) 5 . . 15 ?
S3 Sb2 S4 S4 1.633(13) 22 . . 15 ?
S3 Sb2 S4 S4 178.273(14) 9 . . 15 ?
La2 Sb2 S4 S4 133.533(17) . . . 14 ?
S4 Sb2 S4 S4 -46.467(17) 4 . . 14 ?
S4 Sb2 S4 S4 -92.93(3) 15 . . 14 ?
S3 Sb2 S4 S4 -1.522(12) 6 . . 14 ?
S3 Sb2 S4 S4 -178.397(14) 5 . . 14 ?
S3 Sb2 S4 S4 -91.30(3) 22 . . 14 ?
S3 Sb2 S4 S4 85.34(5) 9 . . 14 ?
La2 Sb2 S4 S4 144.30(4) . . . 3 ?
S4 Sb2 S4 S4 -35.70(4) 4 . . 3 ?
S4 Sb2 S4 S4 -82.17(2) 15 . . 3 ?
S4 Sb2 S4 S4 10.76(5) 14 . . 3 ?
S3 Sb2 S4 S4 9.24(5) 6 . . 3 ?
S3 Sb2 S4 S4 -167.63(6) 5 . . 3 ?
S3 Sb2 S4 S4 -80.54(3) 22 . . 3 ?
S3 Sb2 S4 S4 96.102(13) 9 . . 3 ?
La2 Sb2 S4 S4 -144.30(4) . . . 2 ?
S4 Sb2 S4 S4 35.70(4) 4 . . 2 ?
S4 Sb2 S4 S4 -10.76(5) 15 . . 2 ?
S4 Sb2 S4 S4 82.172(19) 14 . . 2 ?
S3 Sb2 S4 S4 80.65(3) 6 . . 2 ?
S3 Sb2 S4 S4 -96.226(14) 5 . . 2 ?
S3 Sb2 S4 S4 -9.13(5) 22 . . 2 ?
S3 Sb2 S4 S4 167.51(6) 9 . . 2 ?
La2 Sb2 S4 S4 180.0 . . . 4 ?
S4 Sb2 S4 S4 -46.467(17) 15 . . 4 ?
S4 Sb2 S4 S4 46.467(17) 14 . . 4 ?
S3 Sb2 S4 S4 44.945(12) 6 . . 4 ?
S3 Sb2 S4 S4 -131.93(3) 5 . . 4 ?
S3 Sb2 S4 S4 -44.834(12) 22 . . 4 ?
S3 Sb2 S4 S4 131.81(3) 9 . . 4 ?
La2 Sb2 S4 S4 180.0 . . . 13 ?
S4 Sb2 S4 S4 0.0 4 . . 13 ?
S4 Sb2 S4 S4 -46.467(17) 15 . . 13 ?
S4 Sb2 S4 S4 46.467(17) 14 . . 13 ?
S3 Sb2 S4 S4 44.945(12) 6 . . 13 ?
S3 Sb2 S4 S4 -131.93(3) 5 . . 13 ?
S3 Sb2 S4 S4 -44.834(12) 22 . . 13 ?
S3 Sb2 S4 S4 131.81(3) 9 . . 13 ?
La2 Sb2 S4 Sb2 63.04(14) . . . 5 ?
S4 Sb2 S4 Sb2 -116.96(14) 4 . . 5 ?
S4 Sb2 S4 Sb2 -163.43(12) 15 . . 5 ?
S4 Sb2 S4 Sb2 -70.49(15) 14 . . 5 ?
S3 Sb2 S4 Sb2 -72.02(15) 6 . . 5 ?
S3 Sb2 S4 Sb2 111.11(16) 5 . . 5 ?
S3 Sb2 S4 Sb2 -161.80(13) 22 . . 5 ?
S3 Sb2 S4 Sb2 14.84(11) 9 . . 5 ?
La2 Sb2 S4 Sb2 -63.04(14) . . . 9 ?
S4 Sb2 S4 Sb2 116.96(14) 4 . . 9 ?
S4 Sb2 S4 Sb2 70.49(15) 15 . . 9 ?
S4 Sb2 S4 Sb2 163.43(12) 14 . . 9 ?
S3 Sb2 S4 Sb2 161.91(13) 6 . . 9 ?
S3 Sb2 S4 Sb2 -14.97(11) 5 . . 9 ?
S3 Sb2 S4 Sb2 72.13(14) 22 . . 9 ?
S3 Sb2 S4 Sb2 -111.23(16) 9 . . 9 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        29.94
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.526
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.103
