# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_La2SbS5Cl
_database_code_depnum_ccdc_archive 'CCDC 2527797'
loop_
_audit_author_name
_audit_author_address
'Yiwen Shan'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2026-02-02 deposited with the CCDC.	2026-05-12 downloaded from the CCDC.
;
_audit_creation_date             2025-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7311)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl La2 S5 Sb'
_chemical_formula_sum            'Cl La2 S5 Sb'
_chemical_formula_weight         595.32
_chemical_melting_point          ?
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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   8.7695(2)
_cell_length_b                   5.47700(10)
_cell_length_c                   17.6929(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     849.80(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7978
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.2060
_cell_measurement_theta_min      2.2880
_cell_oxdiff_angle_alpha         90.0084(15)
_cell_oxdiff_angle_beta          90.0144(14)
_cell_oxdiff_angle_gamma         90.0131(16)
_cell_oxdiff_length_a            8.76903(16)
_cell_oxdiff_length_b            17.6896(4)
_cell_oxdiff_length_c            5.47826(9)
_cell_oxdiff_measurement_reflns_used 7978
_cell_oxdiff_volume              849.79(3)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.478
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    4.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11478
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.353
_diffrn_reflns_theta_min         2.302
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00   6.00   0.50    0.09    --   -5.92 103.00-124.00   92
  2  ω    -29.00  67.00   0.50    0.09    --   -5.92  77.00  30.00  192
  3  ω    -22.00  66.00   0.50    0.09    --   -5.92  57.00 150.00  176
  4  ω     45.00  74.00   0.50    0.09    --    6.23  38.00 -90.00   58
  5  ω      6.00  40.00   0.50    0.09    --    6.23 -99.00 150.00   68
  6  ω    -13.00  39.00   0.50    0.09    --    6.23 -99.00  30.00  104
  7  ω    -15.00  21.00   0.50    0.09    --   -5.92 -99.00  90.00   72
  8  ω    -17.00  11.00   0.50    0.09    --   -5.92 -99.00   0.00   56
  9  ω    -18.00  24.00   0.50    0.09    --   -5.92 -99.00-150.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0136428000
_diffrn_orient_matrix_UB_12      -0.0383403000
_diffrn_orient_matrix_UB_13      -0.0310245000
_diffrn_orient_matrix_UB_21      0.0752592000
_diffrn_orient_matrix_UB_22      -0.0029690000
_diffrn_orient_matrix_UB_23      -0.0464376000
_diffrn_orient_matrix_UB_31      0.0263179000
_diffrn_orient_matrix_UB_32      -0.0113568000
_diffrn_orient_matrix_UB_33      0.1168114000
_diffrn_oxdiff_digest_hkl        
;
01c15b8065ddb614053add708cc904336e0efa
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                925
_reflns_number_total             958
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.101a 64-bit (release 13-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.005
_refine_diff_density_min         -2.362
_refine_diff_density_rms         0.192
_refine_ls_extinction_coef       0.00085(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         958
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0191
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+12.5325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0418
_refine_ls_wR_factor_ref         0.0422
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
La1 La 0.76548(4) 1.250000 0.47092(2) 0.00789(12) Uani 1 2 d S T P . .
La2 La 0.34433(4) 1.250000 0.30318(2) 0.00674(12) Uani 1 2 d S T P . .
Sb1 Sb 0.00647(6) 0.750000 0.33333(3) 0.02460(17) Uani 1 2 d S T P . .
Cl1 Cl 0.41283(18) 1.250000 0.46869(9) 0.0096(3) Uani 1 2 d S T P . .
S1 S 0.65415(13) 1.0531(2) 0.32549(7) 0.0123(3) Uani 1 1 d . . . . .
S2 S 0.01630(19) 0.250000 0.34689(9) 0.0093(3) Uani 1 2 d S T P . .
S3 S 0.28042(18) 0.750000 0.35969(9) 0.0072(3) Uani 1 2 d S T P . .
S4 S -0.08030(19) 0.750000 0.46087(9) 0.0079(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
La1 Cl1 3.3296(9) 5_676 ?
La1 Cl1 3.3296(9) 5_686 ?
La1 Cl1 3.0928(16) . ?
La1 S1 2.9558(13) . ?
La1 S1 2.9557(12) 7_585 ?
La1 S2 3.1071(17) 1_665 ?
La1 S3 3.0239(17) 5_676 ?
La1 S4 3.0594(7) 1_655 ?
La1 S4 3.0131(17) 5_676 ?
La1 S4 3.0594(8) 1_665 ?
La2 Cl1 2.9893(16) . ?
La2 S1 3.0211(12) 6_556 ?
La2 S1 3.0211(12) 4_475 ?
La2 S1 2.9497(12) . ?
La2 S1 2.9497(12) 7_585 ?
La2 S2 3.0536(17) 6_666 ?
La2 S2 2.9787(17) 1_565 ?
La2 S3 2.9687(6) 1_565 ?
La2 S3 2.9687(6) . ?
Sb1 S2 2.75034(17) 1_565 ?
Sb1 S2 2.75034(17) . ?
Sb1 S3 2.4472(17) . ?
Sb1 S4 2.3814(17) . ?
S1 S1 2.156(3) 7_585 ?

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 La1 Cl1 62.26(3) . 5_676 ?
Cl1 La1 Cl1 110.67(5) 5_676 5_686 ?
Cl1 La1 Cl1 62.26(3) . 5_686 ?
Cl1 La1 S2 134.33(4) . 1_665 ?
S1 La1 Cl1 70.04(4) 7_585 . ?
S1 La1 Cl1 115.10(4) . 5_686 ?
S1 La1 Cl1 79.87(4) 7_585 5_686 ?
S1 La1 Cl1 70.04(4) . . ?
S1 La1 Cl1 79.88(4) . 5_676 ?
S1 La1 Cl1 115.10(4) 7_585 5_676 ?
S1 La1 S1 42.79(5) 7_585 . ?
S1 La1 S2 67.60(4) 7_585 1_665 ?
S1 La1 S2 67.60(4) . 1_665 ?
S1 La1 S3 144.97(4) . 5_676 ?
S1 La1 S3 144.97(3) 7_585 5_676 ?
S1 La1 S4 76.64(4) 7_585 1_665 ?
S1 La1 S4 130.64(4) 7_585 5_676 ?
S1 La1 S4 114.96(4) 7_585 1_655 ?
S1 La1 S4 130.64(4) . 5_676 ?
S1 La1 S4 76.64(4) . 1_655 ?
S1 La1 S4 114.96(4) . 1_665 ?
S2 La1 Cl1 123.99(2) 1_665 5_686 ?
S2 La1 Cl1 123.99(2) 1_665 5_676 ?
S3 La1 Cl1 83.08(4) 5_676 . ?
S3 La1 Cl1 67.63(3) 5_676 5_686 ?
S3 La1 Cl1 67.63(3) 5_676 5_676 ?
S3 La1 S2 142.58(5) 5_676 1_665 ?
S3 La1 S4 96.69(3) 5_676 1_665 ?
S3 La1 S4 96.69(3) 5_676 1_655 ?
S4 La1 Cl1 164.25(4) 1_655 5_686 ?
S4 La1 Cl1 116.19(3) 1_655 . ?
S4 La1 Cl1 59.34(4) 1_665 5_686 ?
S4 La1 Cl1 116.19(3) 1_665 . ?
S4 La1 Cl1 59.34(4) 1_655 5_676 ?
S4 La1 Cl1 164.25(4) 1_665 5_676 ?
S4 La1 Cl1 107.56(3) 5_676 5_686 ?
S4 La1 Cl1 107.56(3) 5_676 5_676 ?
S4 La1 Cl1 157.12(4) 5_676 . ?
S4 La1 S2 68.55(4) 5_676 1_665 ?
S4 La1 S2 69.27(3) 1_665 1_665 ?
S4 La1 S2 69.27(3) 1_655 1_665 ?
S4 La1 S3 74.04(4) 5_676 5_676 ?
S4 La1 S4 127.04(6) 1_665 1_655 ?
S4 La1 S4 67.56(3) 5_676 1_655 ?
S4 La1 S4 67.56(3) 5_676 1_665 ?
Cl1 La2 S1 148.12(3) . 6_556 ?
Cl1 La2 S1 148.12(3) . 4_475 ?
Cl1 La2 S2 138.81(4) . 6_666 ?
S1 La2 Cl1 71.57(4) 7_585 . ?
S1 La2 Cl1 71.57(4) . . ?
S1 La2 S1 137.71(3) . 4_475 ?
S1 La2 S1 42.88(5) . 7_585 ?
S1 La2 S1 41.82(5) 6_556 4_475 ?
S1 La2 S1 118.61(4) 7_585 4_475 ?
S1 La2 S1 137.71(3) 7_585 6_556 ?
S1 La2 S1 118.61(4) . 6_556 ?
S1 La2 S2 148.74(3) . 1_565 ?
S1 La2 S2 67.51(4) 4_475 6_666 ?
S1 La2 S2 67.51(4) 6_556 6_666 ?
S1 La2 S2 148.74(3) 7_585 1_565 ?
S1 La2 S2 70.21(4) . 6_666 ?
S1 La2 S2 70.21(4) 7_585 6_666 ?
S1 La2 S3 117.78(4) 7_585 . ?
S1 La2 S3 117.78(4) . 1_565 ?
S1 La2 S3 77.97(4) . . ?
S1 La2 S3 77.97(4) 7_585 1_565 ?
S2 La2 Cl1 86.55(5) 1_565 . ?
S2 La2 S1 70.28(4) 1_565 6_556 ?
S2 La2 S1 70.28(4) 1_565 4_475 ?
S2 La2 S2 134.64(4) 1_565 6_666 ?
S3 La2 Cl1 73.02(3) 1_565 . ?
S3 La2 Cl1 73.02(3) . . ?
S3 La2 S1 79.65(4) 1_565 4_475 ?
S3 La2 S1 118.61(4) . 4_475 ?
S3 La2 S1 118.61(4) 1_565 6_556 ?
S3 La2 S1 79.65(4) . 6_556 ?
S3 La2 S2 74.35(3) . 1_565 ?
S3 La2 S2 112.71(3) . 6_666 ?
S3 La2 S2 112.71(3) 1_565 6_666 ?
S3 La2 S2 74.35(3) 1_565 1_565 ?
S3 La2 S3 134.58(6) 1_565 . ?
S2 Sb1 S2 169.36(7) 1_565 . ?
S3 Sb1 S2 87.28(4) . . ?
S3 Sb1 S2 87.28(4) . 1_565 ?
S4 Sb1 S2 85.84(4) . . ?
S4 Sb1 S2 85.84(4) . 1_565 ?
S4 Sb1 S3 97.65(6) . . ?
La1 Cl1 La1 110.67(5) 5_676 5_686 ?
La1 Cl1 La1 117.74(3) . 5_686 ?
La1 Cl1 La1 117.74(3) . 5_676 ?
La2 Cl1 La1 102.33(5) . . ?
La2 Cl1 La1 102.71(3) . 5_686 ?
La2 Cl1 La1 102.71(3) . 5_676 ?
La1 S1 La2 110.09(4) . 6_656 ?
La2 S1 La1 106.70(4) . . ?
La2 S1 La2 106.09(4) . 6_656 ?
S1 S1 La1 68.60(3) 7_585 . ?
S1 S1 La2 68.56(3) 7_585 . ?
S1 S1 La2 69.09(3) 7_585 6_656 ?
La2 S2 La1 105.34(5) 6_546 1_445 ?
La2 S2 La1 150.11(6) 1_545 1_445 ?
La2 S2 La2 104.55(5) 1_545 6_546 ?
Sb1 S2 La1 92.26(4) . 1_445 ?
Sb1 S2 La1 92.26(4) 1_545 1_445 ?
Sb1 S2 La2 90.44(4) . 1_545 ?
Sb1 S2 La2 84.76(4) 1_545 6_546 ?
Sb1 S2 La2 90.44(4) 1_545 1_545 ?
Sb1 S2 La2 84.76(4) . 6_546 ?
Sb1 S2 Sb1 169.36(7) . 1_545 ?
La2 S3 La1 111.03(3) . 5_676 ?
La2 S3 La1 111.03(3) 1_545 5_676 ?
La2 S3 La2 134.58(6) 1_545 . ?
Sb1 S3 La1 93.34(5) . 5_676 ?
Sb1 S3 La2 96.96(4) . . ?
Sb1 S3 La2 96.96(4) . 1_545 ?
La1 S4 La1 112.44(3) 5_676 1_445 ?
La1 S4 La1 127.04(6) 1_445 1_455 ?
La1 S4 La1 112.44(3) 5_676 1_455 ?
Sb1 S4 La1 101.32(4) . 1_455 ?
Sb1 S4 La1 94.98(5) . 5_676 ?
Sb1 S4 La1 101.32(4) . 1_445 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.828
_oxdiff_exptl_absorpt_empirical_full_min 0.702
####################################################################### 
# 
# 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_La2SbS5Br
_database_code_depnum_ccdc_archive 'CCDC 2527796'
loop_
_audit_author_name
_audit_author_address
'Yiwen Shan'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2026-02-02 deposited with the CCDC.	2026-05-12 downloaded from the CCDC.
;
_audit_creation_date             2025-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7311)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br La2 S5 Sb'
_chemical_formula_sum            'Br La2 S5 Sb'
_chemical_formula_weight         639.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'La2 Sb S5 Br'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 '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'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   8.8999(2)
_cell_length_b                   5.50600(10)
_cell_length_c                   17.8051(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     872.50(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8334
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      30.7430
_cell_measurement_theta_min      2.5380
_cell_oxdiff_angle_alpha         90.0022(13)
_cell_oxdiff_angle_beta          90.0401(17)
_cell_oxdiff_angle_gamma         89.9961(16)
_cell_oxdiff_length_a            8.8992(2)
_cell_oxdiff_length_b            5.50720(8)
_cell_oxdiff_length_c            17.8026(3)
_cell_oxdiff_measurement_reflns_used 8334
_cell_oxdiff_volume              872.50(3)
_shelx_estimated_absorpt_T_max   0.289
_shelx_estimated_absorpt_T_min   0.076
_exptl_absorpt_coefficient_mu    18.375
_exptl_absorpt_correction_T_max  0.298
_exptl_absorpt_correction_T_min  0.035
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    4.871
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.0828
-1 2 -2 0.0985
-1 0 0 0.0923
12 -3 2 0.0874
0 0 25 0.0258
0 0 -25 0.0619
1 8 0 0.1217

_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.09
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0010 -1.0003 1.0009 0.0004 0.0047 0.1348
-1.0023 2.0000 -2.0001 -0.0082 -0.0888 -0.2667
-1.0004 -0.0005 0.0017 -0.0075 -0.0793 0.0028
11.6620 -2.8026 1.8733 0.1229 0.9343 0.3346
0.2924 0.0682 25.0907 -0.9504 0.1230 0.2857
-0.2845 0.0368 -25.0918 0.9465 -0.1225 -0.2986
0.5828 7.7559 0.0246 -0.2933 0.0410 -0.9551

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11499
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.088
_diffrn_reflns_theta_min         2.288
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  13.00   0.50    0.05    --   -5.92 102.00  45.00   94
  2  ω    -20.00  67.00   0.50    0.05    --   -5.92  57.00 120.00  174
  3  ω    -18.00   8.00   0.50    0.05    --   -5.92 -99.00 150.00   52
  4  ω    -70.00   9.00   0.50    0.05    --   -5.92 -57.00 -30.00  158
  5  ω    -14.00  13.00   0.50    0.05    --   -5.92 -99.00 -30.00   54
  6  ω    -18.00  27.00   0.50    0.05    --   -5.92 -99.00-180.00   90
  7  ω     -8.00  17.00   0.50    0.05    --    6.23-102.00 -57.00   50
  8  ω      2.00  40.00   0.50    0.05    --    6.23 -99.00 -30.00   76
  9  ω    -18.00  34.00   0.50    0.05    --    6.23 -99.00 150.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0074280000
_diffrn_orient_matrix_UB_12      -0.0382532000
_diffrn_orient_matrix_UB_13      -0.0378608000
_diffrn_orient_matrix_UB_21      0.0793095000
_diffrn_orient_matrix_UB_22      -0.0006866000
_diffrn_orient_matrix_UB_23      0.0039812000
_diffrn_orient_matrix_UB_31      -0.0027476000
_diffrn_orient_matrix_UB_32      -0.1229811000
_diffrn_orient_matrix_UB_33      0.0117527000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1043
_reflns_number_total             1056
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.566
_refine_diff_density_min         -2.033
_refine_diff_density_rms         0.260
_refine_ls_extinction_coef       0.00380(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         1056
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0259
_refine_ls_restrained_S_all      1.210
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+19.6304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0586
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
La1 La 0.15496(6) 1.250000 0.30035(3) 0.00758(16) Uani 1 2 d S T P . .
La2 La 0.27353(6) 0.750000 0.52906(3) 0.00849(16) Uani 1 2 d S T P . .
Sb1 Sb 0.48689(8) 0.750000 0.33103(4) 0.0230(2) Uani 1 2 d S T P . .
Br1 Br 0.09571(10) 1.250000 0.47232(5) 0.0087(2) Uani 1 2 d S T P . .
S1 S 0.15484(17) 0.9422(3) 0.67321(9) 0.0096(3) Uani 1 1 d . . . . .
S2 S 0.4802(3) 0.250000 0.34665(13) 0.0113(5) Uani 1 2 d S T P . .
S3 S 0.2182(2) 0.750000 0.35771(12) 0.0066(4) Uani 1 2 d S T P . .
S4 S 0.5745(3) 0.750000 0.45727(13) 0.0089(4) 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
La1 Br1 3.1069(10) . ?
La1 S1 3.0184(16) 2_574 ?
La1 S1 2.9907(16) 5_576 ?
La1 S1 2.9907(16) 3_556 ?
La1 S1 3.0184(16) 8_665 ?
La1 S2 3.009(2) 1_565 ?
La1 S2 3.045(2) 6_566 ?
La1 S3 2.9897(9) 1_565 ?
La1 S3 2.9897(9) . ?
La2 Br1 3.3323(6) . ?
La2 Br1 3.2863(11) 5_576 ?
La2 Br1 3.3323(6) 1_545 ?
La2 S1 2.9704(16) 7_575 ?
La2 S1 2.9704(16) . ?
La2 S2 3.115(2) 5_666 ?
La2 S3 3.091(2) . ?
La2 S4 3.0771(11) 5_676 ?
La2 S4 3.0771(11) 5_666 ?
La2 S4 2.968(2) . ?
Sb1 S2 2.7677(3) . ?
Sb1 S2 2.7677(3) 1_565 ?
Sb1 S3 2.438(2) . ?
Sb1 S4 2.379(2) . ?
S1 S1 2.117(4) 7_575 ?

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
S1 La1 Br1 71.84(4) 5_576 . ?
S1 La1 Br1 146.54(4) 2_574 . ?
S1 La1 Br1 71.84(3) 3_556 . ?
S1 La1 Br1 146.54(4) 8_665 . ?
S1 La1 S1 41.45(7) 5_576 3_556 ?
S1 La1 S1 120.73(5) 3_556 8_665 ?
S1 La1 S1 139.39(4) 5_576 8_665 ?
S1 La1 S1 120.73(5) 5_576 2_574 ?
S1 La1 S1 139.39(4) 3_556 2_574 ?
S1 La1 S1 41.06(7) 2_574 8_665 ?
S1 La1 S2 147.52(5) 5_576 1_565 ?
S1 La1 S2 69.01(5) 8_665 6_566 ?
S1 La1 S2 69.01(5) 2_574 6_566 ?
S1 La1 S2 147.52(5) 3_556 1_565 ?
S1 La1 S2 70.38(5) 3_556 6_566 ?
S1 La1 S2 70.38(5) 5_576 6_566 ?
S2 La1 Br1 83.88(5) 1_565 . ?
S2 La1 Br1 139.50(5) 6_566 . ?
S2 La1 S1 70.49(5) 1_565 8_665 ?
S2 La1 S1 70.49(5) 1_565 2_574 ?
S2 La1 S2 136.62(6) 1_565 6_566 ?
S3 La1 Br1 72.26(4) . . ?
S3 La1 Br1 72.26(4) 1_565 . ?
S3 La1 S1 116.46(6) . 3_556 ?
S3 La1 S1 118.27(5) . 8_665 ?
S3 La1 S1 78.10(5) . 5_576 ?
S3 La1 S1 78.10(5) 1_565 3_556 ?
S3 La1 S1 118.27(5) 1_565 2_574 ?
S3 La1 S1 80.08(5) 1_565 8_665 ?
S3 La1 S1 80.08(5) . 2_574 ?
S3 La1 S1 116.46(6) 1_565 5_576 ?
S3 La1 S2 112.94(4) 1_565 6_566 ?
S3 La1 S2 74.07(4) . 1_565 ?
S3 La1 S2 112.94(4) . 6_566 ?
S3 La1 S2 74.07(4) 1_565 1_565 ?
S3 La1 S3 134.10(8) 1_565 . ?
Br1 La2 Br1 61.500(18) 5_576 . ?
Br1 La2 Br1 61.500(18) 5_576 1_545 ?
Br1 La2 Br1 111.41(3) 1_545 . ?
S1 La2 Br1 78.39(4) 7_575 1_545 ?
S1 La2 Br1 78.39(4) . . ?
S1 La2 Br1 112.80(4) 7_575 . ?
S1 La2 Br1 112.80(4) . 1_545 ?
S1 La2 Br1 69.56(3) . 5_576 ?
S1 La2 Br1 69.56(3) 7_575 5_576 ?
S1 La2 S1 41.75(7) 7_575 . ?
S1 La2 S2 68.68(5) 7_575 5_666 ?
S1 La2 S2 68.68(5) . 5_666 ?
S1 La2 S3 142.78(5) . . ?
S1 La2 S3 142.78(5) 7_575 . ?
S1 La2 S4 76.66(5) . 5_676 ?
S1 La2 S4 114.01(6) 7_575 5_676 ?
S1 La2 S4 76.66(5) 7_575 5_666 ?
S1 La2 S4 114.01(6) . 5_666 ?
S2 La2 Br1 123.342(16) 5_666 . ?
S2 La2 Br1 135.16(5) 5_666 5_576 ?
S2 La2 Br1 123.341(16) 5_666 1_545 ?
S3 La2 Br1 80.40(5) . 5_576 ?
S3 La2 Br1 67.97(2) . . ?
S3 La2 Br1 67.97(2) . 1_545 ?
S3 La2 S2 144.45(6) . 5_666 ?
S4 La2 Br1 154.06(5) . 5_576 ?
S4 La2 Br1 107.34(3) . . ?
S4 La2 Br1 116.12(4) 5_666 5_576 ?
S4 La2 Br1 59.58(4) 5_666 1_545 ?
S4 La2 Br1 166.39(5) 5_676 1_545 ?
S4 La2 Br1 107.34(3) . 1_545 ?
S4 La2 Br1 59.58(4) 5_676 . ?
S4 La2 Br1 166.39(5) 5_666 . ?
S4 La2 Br1 116.12(4) 5_676 5_576 ?
S4 La2 S1 133.88(5) . 7_575 ?
S4 La2 S1 133.88(5) . . ?
S4 La2 S2 70.78(6) . 5_666 ?
S4 La2 S2 68.56(4) 5_666 5_666 ?
S4 La2 S2 68.56(4) 5_676 5_666 ?
S4 La2 S3 73.66(6) . . ?
S4 La2 S3 98.52(5) 5_676 . ?
S4 La2 S3 98.52(5) 5_666 . ?
S4 La2 S4 68.73(4) . 5_676 ?
S4 La2 S4 68.73(4) . 5_666 ?
S4 La2 S4 126.94(8) 5_676 5_666 ?
S2 Sb1 S2 168.20(10) 1_565 . ?
S3 Sb1 S2 87.66(5) . . ?
S3 Sb1 S2 87.66(5) . 1_565 ?
S4 Sb1 S2 84.96(5) . . ?
S4 Sb1 S2 84.96(5) . 1_565 ?
S4 Sb1 S3 97.89(8) . . ?
La1 Br1 La2 102.60(2) . 1_565 ?
La1 Br1 La2 99.34(3) . 5_576 ?
La1 Br1 La2 102.60(2) . . ?
La2 Br1 La2 118.500(18) 5_576 . ?
La2 Br1 La2 118.500(18) 5_576 1_565 ?
La2 Br1 La2 111.41(3) 1_565 . ?
La1 S1 La1 105.96(5) 5_576 2_575 ?
La2 S1 La1 108.88(5) . 2_575 ?
La2 S1 La1 109.74(5) . 5_576 ?
S1 S1 La1 69.47(3) 7_575 2_575 ?
S1 S1 La1 69.27(3) 7_575 5_576 ?
S1 S1 La2 69.12(3) 7_575 . ?
La1 S2 La1 104.83(7) 1_545 6_646 ?
La1 S2 La2 150.63(8) 1_545 5_666 ?
La1 S2 La2 104.54(7) 6_646 5_666 ?
Sb1 S2 La1 84.41(5) . 6_646 ?
Sb1 S2 La1 89.62(5) . 1_545 ?
Sb1 S2 La1 84.41(5) 1_545 6_646 ?
Sb1 S2 La1 89.62(5) 1_545 1_545 ?
Sb1 S2 La2 93.22(5) 1_545 5_666 ?
Sb1 S2 La2 93.22(5) . 5_666 ?
Sb1 S2 Sb1 168.20(10) . 1_545 ?
La1 S3 La1 134.10(8) . 1_545 ?
La1 S3 La2 111.54(4) 1_545 . ?
La1 S3 La2 111.54(4) . . ?
Sb1 S3 La1 96.78(5) . . ?
Sb1 S3 La1 96.78(5) . 1_545 ?
Sb1 S3 La2 92.06(7) . . ?
La2 S4 La2 111.27(4) . 5_676 ?
La2 S4 La2 126.94(8) 5_676 5_666 ?
La2 S4 La2 111.27(4) . 5_666 ?
Sb1 S4 La2 102.63(5) . 5_666 ?
Sb1 S4 La2 102.63(5) . 5_676 ?
Sb1 S4 La2 96.39(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.516
_oxdiff_exptl_absorpt_empirical_full_min 0.720
