# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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. 
# 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 2386136'
loop_
_audit_author_name
_audit_author_address
Han
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2024-09-24 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        Ca2La(Ge0.72Si0.28S4)(BS3)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B Ca1.96 Ge0.72 La1.04 S7 Si0.28'
_chemical_formula_weight         518.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           186
_space_group_name_H-M_alt        'P 63 m c'
_space_group_name_Hall           'P 6c -2c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   9.6433(2)
_cell_length_b                   9.6433(2)
_cell_length_c                   6.5320(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     526.05(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6411
_cell_measurement_theta_min      2.4030
_cell_measurement_theta_max      30.7460

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.276
_exptl_crystal_F_000             485
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    8.562
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56538
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Mova (Mo) X-ray Source'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7467
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.439
_diffrn_reflns_theta_max         30.671
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             577
_reflns_number_gt                567
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_max     0.935
_reflns_Friedel_fraction_full    1.000

_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       
'CrysAlisPro system (CCD 43.101a 64-bit (release 13-12-2023))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0118P)²+0.0847P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0084(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.01(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         577
_refine_ls_number_parameters     32
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0136
_refine_ls_R_factor_gt           0.0130
_refine_ls_wR_factor_ref         0.0266
_refine_ls_wR_factor_gt          0.0265
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.105
_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
Ca1 Ca 0.61966(4) 0.80983(2) 0.20816(6) 0.01258(15) Uani 0.652(3) 2 d S T P A 2
La1 La 0.61966(4) 0.80983(2) 0.20816(6) 0.01258(15) Uani 0.348(3) 2 d S T P A 1
Ge1 Ge 0.333333 0.666667 0.78029(11) 0.0098(3) Uani 0.720(8) 6 d S T P A 6
Si1 Si 0.333333 0.666667 0.78029(11) 0.0098(3) Uani 0.280(8) 6 d S T P A 7
B1 B 1.000000 1.000000 0.0841(9) 0.0087(11) Uani 1 6 d S T P A .
S1 S 0.09146(10) 0.54573(5) 0.91085(13) 0.0136(2) Uani 1 2 d S T P . .
S2 S 0.333333 0.666667 0.4437(2) 0.0112(3) Uani 1 6 d S T P . .
S3 S 0.89059(4) 0.78118(9) 0.09929(14) 0.0097(2) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 S2 2.8433(8) . ?
Ca1 S3 2.8513(4) 3_675 ?
Ca1 S3 2.8513(4) . ?
Ca1 S3 2.8891(10) 5_565 ?
Ca1 S1 2.9562(7) 2_664 ?
Ca1 S1 2.9562(7) 3_564 ?
Ca1 S1 3.4020(7) 6_664 ?
Ca1 S1 3.4020(7) 5_554 ?
Ca1 Ca1 4.1417(5) 3_565 ?
Ca1 Ca1 4.1417(5) 2_665 ?
La1 S2 2.8433(8) . ?
La1 S3 2.8513(4) 3_675 ?
La1 S3 2.8513(4) . ?
La1 S3 2.8891(10) 5_565 ?
La1 S1 2.9562(7) 3_564 ?
La1 S1 2.9562(7) 2_664 ?
Ge1 S1 2.1926(9) 3_565 ?
Ge1 S1 2.1926(9) . ?
Ge1 S1 2.1926(9) 2_665 ?
Ge1 S2 2.1989(15) . ?
Si1 S1 2.1926(9) 3_565 ?
Si1 S1 2.1926(9) . ?
Si1 S1 2.1926(9) 2_665 ?
Si1 S2 2.1989(15) . ?
B1 B1 0.000(12) 9_565 ?
B1 B1 0.000(12) 3_675 ?
B1 B1 0.000(12) 2_765 ?
B1 B1 0.000(12) 7_775 ?
B1 B1 0.000(12) 8_655 ?
B1 S3 1.8301(8) 2_765 ?
B1 S3 1.8301(8) . ?
B1 S3 1.8302(8) 3_675 ?

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 Ca1 S3 143.35(2) . 3_675 ?
S2 Ca1 S3 143.35(2) . . ?
S3 Ca1 S3 67.43(3) 3_675 . ?
S2 Ca1 S3 85.08(3) . 5_565 ?
S3 Ca1 S3 81.38(2) 3_675 5_565 ?
S3 Ca1 S3 81.38(2) . 5_565 ?
S2 Ca1 S1 87.85(2) . 2_664 ?
S3 Ca1 S1 122.37(3) 3_675 2_664 ?
S3 Ca1 S1 83.02(2) . 2_664 ?
S3 Ca1 S1 143.041(17) 5_565 2_664 ?
S2 Ca1 S1 87.85(2) . 3_564 ?
S3 Ca1 S1 83.02(2) 3_675 3_564 ?
S3 Ca1 S1 122.37(3) . 3_564 ?
S3 Ca1 S1 143.042(17) 5_565 3_564 ?
S1 Ca1 S1 72.56(3) 2_664 3_564 ?
S2 Ca1 S1 68.704(15) . 6_664 ?
S3 Ca1 S1 74.918(19) 3_675 6_664 ?
S3 Ca1 S1 137.93(2) . 6_664 ?
S3 Ca1 S1 74.965(15) 5_565 6_664 ?
S1 Ca1 S1 134.851(17) 2_664 6_664 ?
S1 Ca1 S1 68.682(11) 3_564 6_664 ?
S2 Ca1 S1 68.704(15) . 5_554 ?
S3 Ca1 S1 137.93(2) 3_675 5_554 ?
S3 Ca1 S1 74.919(19) . 5_554 ?
S3 Ca1 S1 74.963(15) 5_565 5_554 ?
S1 Ca1 S1 68.682(11) 2_664 5_554 ?
S1 Ca1 S1 134.851(17) 3_564 5_554 ?
S1 Ca1 S1 129.14(3) 6_664 5_554 ?
S2 Ca1 Ca1 43.253(17) . 3_565 ?
S3 Ca1 Ca1 164.743(19) 3_675 3_565 ?
S3 Ca1 Ca1 114.187(16) . 3_565 ?
S3 Ca1 Ca1 113.850(14) 5_565 3_565 ?
S1 Ca1 Ca1 45.532(13) 2_664 3_565 ?
S1 Ca1 Ca1 83.755(16) 3_564 3_565 ?
S1 Ca1 Ca1 107.120(12) 6_664 3_565 ?
S1 Ca1 Ca1 52.503(11) 5_554 3_565 ?
S2 Ca1 Ca1 43.253(17) . 2_665 ?
S3 Ca1 Ca1 114.185(15) 3_675 2_665 ?
S3 Ca1 Ca1 164.743(19) . 2_665 ?
S3 Ca1 Ca1 113.850(14) 5_565 2_665 ?
S1 Ca1 Ca1 83.755(16) 2_664 2_665 ?
S1 Ca1 Ca1 45.532(13) 3_564 2_665 ?
S1 Ca1 Ca1 52.503(11) 6_664 2_665 ?
S1 Ca1 Ca1 107.120(11) 5_554 2_665 ?
S2 La1 S3 143.35(2) . 3_675 ?
S2 La1 S3 143.35(2) . . ?
S3 La1 S3 67.43(3) 3_675 . ?
S2 La1 S3 85.08(3) . 5_565 ?
S3 La1 S3 81.38(2) 3_675 5_565 ?
S3 La1 S3 81.38(2) . 5_565 ?
S2 La1 S1 87.85(2) . 3_564 ?
S3 La1 S1 83.02(2) 3_675 3_564 ?
S3 La1 S1 122.37(3) . 3_564 ?
S3 La1 S1 143.042(17) 5_565 3_564 ?
S2 La1 S1 87.85(2) . 2_664 ?
S3 La1 S1 122.37(3) 3_675 2_664 ?
S3 La1 S1 83.02(2) . 2_664 ?
S3 La1 S1 143.041(17) 5_565 2_664 ?
S1 La1 S1 72.56(3) 3_564 2_664 ?
S1 Ge1 S1 105.85(3) 3_565 . ?
S1 Ge1 S1 105.85(3) 3_565 2_665 ?
S1 Ge1 S1 105.85(3) . 2_665 ?
S1 Ge1 S2 112.89(3) 3_565 . ?
S1 Ge1 S2 112.89(3) . . ?
S1 Ge1 S2 112.89(3) 2_665 . ?
S1 Si1 S1 105.85(3) 3_565 . ?
S1 Si1 S1 105.85(3) 3_565 2_665 ?
S1 Si1 S1 105.85(3) . 2_665 ?
S1 Si1 S2 112.89(3) 3_565 . ?
S1 Si1 S2 112.89(3) . . ?
S1 Si1 S2 112.89(3) 2_665 . ?
B1 B1 B1 0(10) 9_565 3_675 ?
B1 B1 B1 0(10) 9_565 2_765 ?
B1 B1 B1 0(10) 3_675 2_765 ?
B1 B1 B1 0(10) 9_565 7_775 ?
B1 B1 B1 0(10) 3_675 7_775 ?
B1 B1 B1 0(10) 2_765 7_775 ?
B1 B1 B1 0(10) 9_565 8_655 ?
B1 B1 B1 0(10) 3_675 8_655 ?
B1 B1 B1 0(10) 2_765 8_655 ?
B1 B1 B1 0(10) 7_775 8_655 ?
B1 B1 S3 0(4) 9_565 2_765 ?
B1 B1 S3 0(4) 3_675 2_765 ?
B1 B1 S3 0(4) 2_765 2_765 ?
B1 B1 S3 0(4) 7_775 2_765 ?
B1 B1 S3 0(4) 8_655 2_765 ?
B1 B1 S3 0(10) 9_565 . ?
B1 B1 S3 0(10) 3_675 . ?
B1 B1 S3 0(10) 2_765 . ?
B1 B1 S3 0(10) 7_775 . ?
B1 B1 S3 0(10) 8_655 . ?
S3 B1 S3 119.71(4) 2_765 . ?
B1 B1 S3 0(10) 9_565 3_675 ?
B1 B1 S3 0(10) 3_675 3_675 ?
B1 B1 S3 0(10) 2_765 3_675 ?
B1 B1 S3 0(10) 7_775 3_675 ?
B1 B1 S3 0(10) 8_655 3_675 ?
S3 B1 S3 119.71(4) 2_765 3_675 ?
S3 B1 S3 119.71(4) . 3_675 ?
B1 B1 Ca1 0(10) 9_565 3_675 ?
B1 B1 Ca1 0(10) 3_675 3_675 ?
B1 B1 Ca1 0(10) 2_765 3_675 ?
B1 B1 Ca1 0(10) 7_775 3_675 ?
B1 B1 Ca1 0(10) 8_655 3_675 ?
S3 B1 Ca1 60.19(4) 2_765 3_675 ?
S3 B1 Ca1 162.6(3) . 3_675 ?
S3 B1 Ca1 60.19(4) 3_675 3_675 ?
B1 B1 Ca1 0(10) 9_565 2_765 ?
B1 B1 Ca1 0(10) 3_675 2_765 ?
B1 B1 Ca1 0(10) 2_765 2_765 ?
B1 B1 Ca1 0(10) 7_775 2_765 ?
B1 B1 Ca1 0(10) 8_655 2_765 ?
S3 B1 Ca1 60.19(4) 2_765 2_765 ?
S3 B1 Ca1 60.19(4) . 2_765 ?
S3 B1 Ca1 162.6(3) 3_675 2_765 ?
Si1 S1 Ca1 89.92(3) . 2_666 ?
Ge1 S1 Ca1 89.92(3) . 2_666 ?
Si1 S1 Ca1 119.05(3) . 5_455 ?
Ge1 S1 Ca1 119.05(3) . 5_455 ?
Ca1 S1 Ca1 151.03(3) 2_666 5_455 ?
Ca1 S1 Ca1 91.262(12) 3_566 5_455 ?
Si1 S2 Ca1 122.75(2) . 3_565 ?
Ge1 S2 Ca1 122.75(2) . 3_565 ?
Ca1 S2 Ca1 93.49(3) 2_665 3_565 ?
Ca1 S2 Ca1 93.49(3) 2_665 . ?
Ca1 S2 Ca1 93.49(3) 3_565 . ?
B1 S3 B1 0.0(4) 9_565 3_675 ?
B1 S3 B1 0.0(4) 9_565 2_765 ?
B1 S3 B1 0.0(4) 3_675 2_765 ?
B1 S3 B1 0.0(4) 9_565 . ?
B1 S3 B1 0.0(4) 3_675 . ?
B1 S3 B1 0.0(4) 2_765 . ?
B1 S3 B1 0.0(4) 9_565 7_775 ?
B1 S3 B1 0.0(4) 3_675 7_775 ?
B1 S3 B1 0.0(4) 2_765 7_775 ?
B1 S3 B1 0.0(4) . 7_775 ?
B1 S3 B1 0.0(4) 9_565 8_655 ?
B1 S3 B1 0.0(4) 3_675 8_655 ?
B1 S3 B1 0.0(4) 2_765 8_655 ?
B1 S3 B1 0.0(4) . 8_655 ?
B1 S3 B1 0.0(4) 7_775 8_655 ?
B1 S3 Ca1 85.97(5) 9_565 2_765 ?
B1 S3 Ca1 85.97(5) 3_675 2_765 ?
B1 S3 Ca1 85.97(5) 2_765 2_765 ?
B1 S3 Ca1 85.97(5) . 2_765 ?
B1 S3 Ca1 85.97(5) 7_775 2_765 ?
B1 S3 Ca1 85.97(5) 8_655 2_765 ?
B1 S3 La1 85.97(5) 9_565 . ?
B1 S3 La1 85.97(5) 3_675 . ?
B1 S3 La1 85.97(5) 2_765 . ?
B1 S3 La1 85.97(5) . . ?
B1 S3 La1 85.97(5) 7_775 . ?
B1 S3 La1 85.97(5) 8_655 . ?
B1 S3 Ca1 85.97(5) 9_565 . ?
B1 S3 Ca1 85.97(5) 3_675 . ?
B1 S3 Ca1 85.97(5) 2_765 . ?
B1 S3 Ca1 85.97(5) . . ?
B1 S3 Ca1 85.97(5) 7_775 . ?
B1 S3 Ca1 85.97(5) 8_655 . ?
Ca1 S3 Ca1 149.49(4) 2_765 . ?
B1 S3 Ca1 114.73(19) 9_565 6_654 ?
B1 S3 Ca1 114.73(19) 3_675 6_654 ?
B1 S3 Ca1 114.73(19) 2_765 6_654 ?
B1 S3 Ca1 114.73(19) . 6_654 ?
B1 S3 Ca1 114.73(19) 7_775 6_654 ?
B1 S3 Ca1 114.73(19) 8_655 6_654 ?
Ca1 S3 Ca1 105.054(18) 2_765 6_654 ?
La1 S3 Ca1 105.054(18) . 6_654 ?
Ca1 S3 Ca1 105.054(18) . 6_654 ?

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
B1 B1 S3 B1 0.0(11) 3_675 . . 9_565 ?
B1 B1 S3 B1 0.0(11) 2_765 . . 9_565 ?
B1 B1 S3 B1 0.0(11) 7_775 . . 9_565 ?
B1 B1 S3 B1 0.0(11) 8_655 . . 9_565 ?
S3 B1 S3 B1 0(2) 2_765 . . 9_565 ?
S3 B1 S3 B1 0(100) 3_675 . . 9_565 ?
Ca1 B1 S3 B1 0(52) 3_675 . . 9_565 ?
Ca1 B1 S3 B1 0(8) 2_765 . . 9_565 ?
B1 B1 S3 B1 0.0(11) 9_565 . . 3_675 ?
B1 B1 S3 B1 0.0(11) 2_765 . . 3_675 ?
B1 B1 S3 B1 0.0(11) 7_775 . . 3_675 ?
B1 B1 S3 B1 0.0(11) 8_655 . . 3_675 ?
S3 B1 S3 B1 0(2) 2_765 . . 3_675 ?
S3 B1 S3 B1 0(100) 3_675 . . 3_675 ?
Ca1 B1 S3 B1 0(52) 3_675 . . 3_675 ?
Ca1 B1 S3 B1 0(8) 2_765 . . 3_675 ?
B1 B1 S3 B1 0.0(11) 9_565 . . 2_765 ?
B1 B1 S3 B1 0.0(11) 3_675 . . 2_765 ?
B1 B1 S3 B1 0.0(11) 7_775 . . 2_765 ?
B1 B1 S3 B1 0.0(11) 8_655 . . 2_765 ?
S3 B1 S3 B1 0(2) 2_765 . . 2_765 ?
S3 B1 S3 B1 0(100) 3_675 . . 2_765 ?
Ca1 B1 S3 B1 0(52) 3_675 . . 2_765 ?
Ca1 B1 S3 B1 0(8) 2_765 . . 2_765 ?
B1 B1 S3 B1 0.0(11) 9_565 . . 7_775 ?
B1 B1 S3 B1 0.0(11) 3_675 . . 7_775 ?
B1 B1 S3 B1 0.0(11) 2_765 . . 7_775 ?
B1 B1 S3 B1 0.0(11) 8_655 . . 7_775 ?
S3 B1 S3 B1 0(2) 2_765 . . 7_775 ?
S3 B1 S3 B1 0(100) 3_675 . . 7_775 ?
Ca1 B1 S3 B1 0(52) 3_675 . . 7_775 ?
Ca1 B1 S3 B1 0(8) 2_765 . . 7_775 ?
B1 B1 S3 B1 0.0(11) 9_565 . . 8_655 ?
B1 B1 S3 B1 0.0(11) 3_675 . . 8_655 ?
B1 B1 S3 B1 0.0(11) 2_765 . . 8_655 ?
B1 B1 S3 B1 0.0(11) 7_775 . . 8_655 ?
S3 B1 S3 B1 0(2) 2_765 . . 8_655 ?
S3 B1 S3 B1 0(100) 3_675 . . 8_655 ?
Ca1 B1 S3 B1 0(52) 3_675 . . 8_655 ?
Ca1 B1 S3 B1 0(8) 2_765 . . 8_655 ?
B1 B1 S3 Ca1 0.0(11) 9_565 . . 2_765 ?
B1 B1 S3 Ca1 0.0(11) 3_675 . . 2_765 ?
B1 B1 S3 Ca1 0.0(11) 2_765 . . 2_765 ?
B1 B1 S3 Ca1 0.0(11) 7_775 . . 2_765 ?
B1 B1 S3 Ca1 0.0(11) 8_655 . . 2_765 ?
S3 B1 S3 Ca1 9.4(3) 2_765 . . 2_765 ?
S3 B1 S3 Ca1 -159.9(3) 3_675 . . 2_765 ?
Ca1 B1 S3 Ca1 -75.27(2) 3_675 . . 2_765 ?
B1 B1 S3 La1 0.0(11) 9_565 . . . ?
B1 B1 S3 La1 0.0(11) 3_675 . . . ?
B1 B1 S3 La1 0.0(11) 2_765 . . . ?
B1 B1 S3 La1 0.0(11) 7_775 . . . ?
B1 B1 S3 La1 0.0(11) 8_655 . . . ?
S3 B1 S3 La1 159.9(3) 2_765 . . . ?
S3 B1 S3 La1 -9.4(3) 3_675 . . . ?
B1 B1 S3 Ca1 0.0(11) 9_565 . . . ?
B1 B1 S3 Ca1 0.0(11) 3_675 . . . ?
B1 B1 S3 Ca1 0.0(11) 2_765 . . . ?
B1 B1 S3 Ca1 0.0(11) 7_775 . . . ?
B1 B1 S3 Ca1 0.0(11) 8_655 . . . ?
S3 B1 S3 Ca1 159.9(3) 2_765 . . . ?
S3 B1 S3 Ca1 -9.4(3) 3_675 . . . ?
Ca1 B1 S3 Ca1 75.27(2) 3_675 . . . ?
Ca1 B1 S3 Ca1 150.55(4) 2_765 . . . ?
B1 B1 S3 Ca1 0(100) 9_565 . . 6_654 ?
B1 B1 S3 Ca1 0(100) 3_675 . . 6_654 ?
B1 B1 S3 Ca1 0(100) 2_765 . . 6_654 ?
B1 B1 S3 Ca1 0(100) 7_775 . . 6_654 ?
B1 B1 S3 Ca1 0(100) 8_655 . . 6_654 ?
S3 B1 S3 Ca1 -95.4(3) 2_765 . . 6_654 ?
S3 B1 S3 Ca1 95.4(3) 3_675 . . 6_654 ?
Ca1 B1 S3 Ca1 180.000(3) 3_675 . . 6_654 ?
Ca1 B1 S3 Ca1 -104.73(2) 2_765 . . 6_654 ?

_refine_diff_density_max         0.243
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.061



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2386137'
loop_
_audit_author_name
_audit_author_address
Han
;FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE
China
;
_audit_update_record             
;
2024-09-24 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        Ca2La(Sn0.75Si0.25S4)(BS3)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B Ca1.86 La1.14 S7 Si0.25 Sn0.75'
_chemical_formula_weight         564.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           186
_space_group_name_H-M_alt        'P 63 m c'
_space_group_name_Hall           'P 6c -2c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   9.7146(9)
_cell_length_b                   9.7146(9)
_cell_length_c                   6.6425(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     542.89(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2991
_cell_measurement_theta_min      2.3750
_cell_measurement_theta_max      28.5010

_exptl_crystal_description       rod
_exptl_crystal_colour            dark-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.454
_exptl_crystal_F_000             521
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    8.353
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.11351
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Mova (Mo) X-ray Source'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5658
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.421
_diffrn_reflns_theta_max         29.917
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             570
_reflns_number_gt                532
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_max     0.869
_reflns_Friedel_fraction_full    0.989

_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       
'CrysAlisPro system (CCD 43.101a 64-bit (release 13-12-2023))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0222P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0089(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 218 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         570
_refine_ls_number_parameters     31
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0459
_refine_ls_wR_factor_gt          0.0420
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.118
_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_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
Ca1 Ca 0.37885(8) 0.18943(4) 0.79085(12) 0.0186(3) Uani 0.619(6) 2 d S T P A 3
La1 La 0.37885(8) 0.18943(4) 0.79085(12) 0.0186(3) Uani 0.381(6) 2 d S T P A 2
Sn1 Sn 0.666667 0.333333 0.22665(14) 0.0152(4) Uani 0.755(9) 6 d S T P A 4
Si1 Si 0.666667 0.333333 0.22665(14) 0.0152(4) Uani 0.245(9) 6 d S T P A 5
B1 B 0.000000 0.000000 0.917(2) 0.015(3) Uani 1 6 d S T P A .
S1 S 0.54110(12) 0.45890(12) 0.0801(3) 0.0233(5) Uani 1 2 d S T P . .
S2 S 0.666667 0.333333 0.5744(6) 0.0243(8) Uani 1 6 d S T P . .
S3 S 0.10843(10) -0.10843(10) 0.9041(3) 0.0164(5) 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
Ca1 S2 2.816(2) . ?
Ca1 S3 2.8703(9) 2 ?
Ca1 S3 2.8704(9) . ?
Ca1 S3 2.908(2) 6_554 ?
Ca1 S1 2.9835(14) 1_556 ?
Ca1 S1 2.9835(14) 2_656 ?
Ca1 S1 3.4030(16) 4_665 ?
Ca1 S1 3.4030(16) 5 ?
Ca1 Ca1 4.1939(13) 3_665 ?
Ca1 Ca1 4.1940(13) 2_655 ?
La1 S2 2.816(2) . ?
La1 S3 2.8703(9) 2 ?
La1 S3 2.8704(9) . ?
La1 S3 2.908(2) 6_554 ?
La1 S1 2.9835(14) 1_556 ?
La1 S1 2.9835(14) 2_656 ?
Sn1 S2 2.310(4) . ?
Sn1 S1 2.326(2) 2_655 ?
Sn1 S1 2.326(2) 3_665 ?
Sn1 S1 2.326(2) . ?
Si1 S2 2.310(4) . ?
Si1 S1 2.326(2) 2_655 ?
Si1 S1 2.326(2) 3_665 ?
Si1 S1 2.326(2) . ?
B1 S3 1.8265(17) 3 ?
B1 S3 1.8265(17) 2 ?
B1 S3 1.8265(17) . ?

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 Ca1 S3 144.62(4) . 2 ?
S2 Ca1 S3 144.62(4) . . ?
S3 Ca1 S3 66.80(7) 2 . ?
S2 Ca1 S3 87.24(8) . 6_554 ?
S3 Ca1 S3 81.96(4) 2 6_554 ?
S3 Ca1 S3 81.96(4) . 6_554 ?
S2 Ca1 S1 86.30(6) . 1_556 ?
S3 Ca1 S1 81.73(5) 2 1_556 ?
S3 Ca1 S1 122.10(5) . 1_556 ?
S3 Ca1 S1 141.55(4) 6_554 1_556 ?
S2 Ca1 S1 86.30(6) . 2_656 ?
S3 Ca1 S1 122.10(5) 2 2_656 ?
S3 Ca1 S1 81.73(5) . 2_656 ?
S3 Ca1 S1 141.55(4) 6_554 2_656 ?
S1 Ca1 S1 75.66(8) 1_556 2_656 ?
S2 Ca1 S1 67.65(4) . 4_665 ?
S3 Ca1 S1 77.00(4) 2 4_665 ?
S3 Ca1 S1 138.98(5) . 4_665 ?
S3 Ca1 S1 74.29(3) 6_554 4_665 ?
S1 Ca1 S1 68.21(2) 1_556 4_665 ?
S1 Ca1 S1 136.06(4) 2_656 4_665 ?
S2 Ca1 S1 67.65(4) . 5 ?
S3 Ca1 S1 138.98(5) 2 5 ?
S3 Ca1 S1 77.00(4) . 5 ?
S3 Ca1 S1 74.29(3) 6_554 5 ?
S1 Ca1 S1 136.06(4) 1_556 5 ?
S1 Ca1 S1 68.21(2) 2_656 5 ?
S1 Ca1 S1 125.66(7) 4_665 5 ?
S2 Ca1 Ca1 41.87(4) . 3_665 ?
S3 Ca1 Ca1 114.28(3) 2 3_665 ?
S3 Ca1 Ca1 164.08(4) . 3_665 ?
S3 Ca1 Ca1 113.95(3) 6_554 3_665 ?
S1 Ca1 Ca1 45.34(3) 1_556 3_665 ?
S1 Ca1 Ca1 84.86(4) 2_656 3_665 ?
S1 Ca1 Ca1 51.96(2) 4_665 3_665 ?
S1 Ca1 Ca1 105.87(3) 5 3_665 ?
S2 Ca1 Ca1 41.87(4) . 2_655 ?
S3 Ca1 Ca1 164.08(4) 2 2_655 ?
S3 Ca1 Ca1 114.28(3) . 2_655 ?
S3 Ca1 Ca1 113.95(3) 6_554 2_655 ?
S1 Ca1 Ca1 84.86(4) 1_556 2_655 ?
S1 Ca1 Ca1 45.34(3) 2_656 2_655 ?
S1 Ca1 Ca1 105.87(3) 4_665 2_655 ?
S1 Ca1 Ca1 51.96(2) 5 2_655 ?
Ca1 Ca1 Ca1 60.000(1) 3_665 2_655 ?
S2 La1 S3 144.62(4) . 2 ?
S2 La1 S3 144.62(4) . . ?
S3 La1 S3 66.80(7) 2 . ?
S2 La1 S3 87.24(8) . 6_554 ?
S3 La1 S3 81.96(4) 2 6_554 ?
S3 La1 S3 81.96(4) . 6_554 ?
S2 La1 S1 86.30(6) . 1_556 ?
S3 La1 S1 81.73(5) 2 1_556 ?
S3 La1 S1 122.10(5) . 1_556 ?
S3 La1 S1 141.55(4) 6_554 1_556 ?
S2 La1 S1 86.30(6) . 2_656 ?
S3 La1 S1 122.10(5) 2 2_656 ?
S3 La1 S1 81.73(5) . 2_656 ?
S3 La1 S1 141.55(4) 6_554 2_656 ?
S1 La1 S1 75.66(8) 1_556 2_656 ?
S2 Sn1 S1 114.74(5) . 2_655 ?
S2 Sn1 S1 114.74(5) . 3_665 ?
S1 Sn1 S1 103.72(6) 2_655 3_665 ?
S2 Sn1 S1 114.74(5) . . ?
S1 Sn1 S1 103.72(6) 2_655 . ?
S1 Sn1 S1 103.72(6) 3_665 . ?
S2 Si1 S1 114.74(5) . 2_655 ?
S2 Si1 S1 114.74(5) . 3_665 ?
S1 Si1 S1 103.72(6) 2_655 3_665 ?
S2 Si1 S1 114.74(5) . . ?
S1 Si1 S1 103.72(6) 2_655 . ?
S1 Si1 S1 103.72(6) 3_665 . ?
S3 B1 S3 119.79(7) 3 2 ?
S3 B1 S3 119.79(7) 3 . ?
S3 B1 S3 119.79(7) 2 . ?
Si1 S1 Ca1 89.71(6) . 3_664 ?
Sn1 S1 Ca1 89.71(6) . 3_664 ?
Ca1 S1 Ca1 89.31(6) 1_554 3_664 ?
Si1 S2 Ca1 120.70(7) . 2_655 ?
Sn1 S2 Ca1 120.70(7) . 2_655 ?
Ca1 S2 Ca1 96.25(9) 2_655 . ?
Ca1 S2 Ca1 96.25(9) 3_665 . ?
B1 S3 Ca1 86.09(13) . 3 ?
B1 S3 La1 86.09(13) . . ?
B1 S3 Ca1 86.09(13) . . ?
Ca1 S3 Ca1 148.17(8) 3 . ?
B1 S3 Ca1 115.3(4) . 5 ?
Ca1 S3 Ca1 105.62(4) 3 5 ?
La1 S3 Ca1 105.62(4) . 5 ?
Ca1 S3 Ca1 105.62(4) . 5 ?

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 B1 S3 Ca1 10.9(7) 3 . . 3 ?
S3 B1 S3 Ca1 -160.0(8) 2 . . 3 ?
S3 B1 S3 La1 160.0(8) 3 . . . ?
S3 B1 S3 La1 -10.9(7) 2 . . . ?
S3 B1 S3 Ca1 160.0(8) 3 . . . ?
S3 B1 S3 Ca1 -10.9(7) 2 . . . ?
S3 B1 S3 Ca1 -94.6(8) 3 . . 5 ?
S3 B1 S3 Ca1 94.6(8) 2 . . 5 ?

_refine_diff_density_max         0.871
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.115



