# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_CsHg4Ga5Se12
_database_code_depnum_ccdc_archive 'CCDC 2133144'
loop_
_audit_author_name
_audit_author_address
'Sulfur gallium germanium cesium'
;Fujian Institute of Research on the Structure  of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-01-11 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            CsHg4Ga5Se12
_chemical_melting_point          'not measured'
_chemical_formula_moiety         CsHg4Ga5Se12
_chemical_formula_sum            'Ga5 Hg4 Rb S12'
_chemical_formula_weight         1621.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3 :H'
_space_group_name_Hall           'R 3'

_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+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   13.7889(6)
_cell_length_b                   13.7889(6)
_cell_length_c                   9.3461(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1538.93(18)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1649
_cell_measurement_theta_min      2.7560
_cell_measurement_theta_max      26.9860

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.248
_exptl_crystal_F_000             2112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.157
_exptl_absorpt_coefficient_mu    39.823
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.35332
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Rigaku Pilatus CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            2802
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.768
_diffrn_reflns_theta_max         25.382
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1084
_reflns_number_gt                1065
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.998
_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 1.171.39.23b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0010P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00365(14)
_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   0.00(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1084
_refine_ls_number_parameters     69
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0596
_refine_ls_wR_factor_gt          0.0594
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.003

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
Rb1 Rb 1.0000 0.0000 0.6973(4) 0.0361(7) Uani 1 3 d S T P . .
Hg1 Hg 1.0256(3) 0.4349(4) 0.11108(13) 0.0223(6) Uani 0.3333 1 d . . P . .
Ga1 Ga 1.0256(3) 0.4349(4) 0.11108(13) 0.0223(6) Uani 0.6667 1 d . . P . .
Hg2 Hg 0.94760(18) 0.12835(13) 0.11795(12) 0.0229(4) Uani 0.5 1 d . . P . .
Ga2 Ga 0.94760(18) 0.12835(13) 0.11795(12) 0.0229(4) Uani 0.5 1 d . . P . .
Hg3 Hg 0.6467(3) -0.0967(3) 0.11156(4) 0.0242(7) Uani 0.5 1 d . . P . .
Ga3 Ga 0.6467(3) -0.0967(3) 0.11156(4) 0.0242(7) Uani 0.5 1 d . . P . .
S1 S 0.5032(3) -0.2845(3) 0.0391(7) 0.0234(12) Uani 1 1 d . . . . .
S2 S 0.6325(4) -0.1084(5) 0.3666(8) 0.0365(14) Uani 1 1 d . . . . .
S3 S 0.7172(3) 0.2069(3) 0.3446(7) 0.0283(14) Uani 1 1 d . . . . .
S4 S 1.0340(4) 0.4446(4) 0.3629(7) 0.0266(12) Uani 1 1 d . . . . .


_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
Rb1 S3 3.655(5) 9_655 ?
Rb1 S3 3.655(5) 8_645 ?
Rb1 S3 3.655(5) 7_545 ?
Rb1 S1 3.685(5) 4 ?
Rb1 S1 3.685(5) 6_655 ?
Rb1 S1 3.685(5) 5_545 ?
Rb1 S4 3.711(5) 5_645 ?
Rb1 S4 3.711(5) 4_445 ?
Rb1 S4 3.711(5) 6_665 ?
Rb1 S2 3.720(5) 6_655 ?
Rb1 S2 3.721(5) 4 ?
Rb1 S2 3.721(5) 5_545 ?
Hg1 S2 2.346(8) 7_554 ?
Hg1 S4 2.359(6) 8_644 ?
Hg1 S4 2.357(7) . ?
Hg1 S1 2.369(6) 3_765 ?
Hg1 Rb1 4.482(4) 4_454 ?
Hg2 S1 2.382(7) 5_545 ?
Hg2 S3 2.407(4) 9_654 ?
Hg2 S3 2.423(5) 8_644 ?
Hg2 S4 2.424(6) 8_644 ?
Hg3 S3 2.376(6) 9_654 ?
Hg3 S2 2.388(9) 9_654 ?
Hg3 S2 2.390(7) . ?
Hg3 S1 2.441(6) . ?
S1 Ga1 2.369(5) 2_645 ?
S1 Hg1 2.369(5) 2_645 ?
S1 Ga2 2.382(7) 9_654 ?
S1 Hg2 2.382(7) 9_654 ?
S1 Rb1 3.685(5) 7_444 ?
S2 Ga1 2.346(8) 4_445 ?
S2 Hg1 2.346(8) 4_445 ?
S2 Ga3 2.388(9) 5_545 ?
S2 Hg3 2.388(9) 5_545 ?
S2 Rb1 3.721(5) 7_444 ?
S3 Ga3 2.376(6) 5_545 ?
S3 Hg3 2.376(6) 5_545 ?
S3 Hg2 2.407(4) 5_545 ?
S3 Ga2 2.407(4) 5_545 ?
S3 Hg2 2.423(5) 6_665 ?
S3 Ga2 2.423(5) 6_665 ?
S3 Rb1 3.655(5) 4_454 ?
S4 Ga1 2.359(6) 6_665 ?
S4 Hg1 2.359(6) 6_665 ?
S4 Ga2 2.424(6) 6_665 ?
S4 Hg2 2.424(6) 6_665 ?
S4 Rb1 3.711(5) 7_554 ?

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 Rb1 S3 62.13(11) 9_655 8_645 ?
S3 Rb1 S3 62.13(11) 9_655 7_545 ?
S3 Rb1 S3 62.13(11) 8_645 7_545 ?
S3 Rb1 S1 177.95(11) 9_655 4 ?
S3 Rb1 S1 119.49(8) 8_645 4 ?
S3 Rb1 S1 119.56(8) 7_545 4 ?
S3 Rb1 S1 119.56(8) 9_655 6_655 ?
S3 Rb1 S1 177.95(11) 8_645 6_655 ?
S3 Rb1 S1 119.49(8) 7_545 6_655 ?
S1 Rb1 S1 58.79(10) 4 6_655 ?
S3 Rb1 S1 119.49(8) 9_655 5_545 ?
S3 Rb1 S1 119.56(8) 8_645 5_545 ?
S3 Rb1 S1 177.95(11) 7_545 5_545 ?
S1 Rb1 S1 58.79(10) 4 5_545 ?
S1 Rb1 S1 58.79(10) 6_655 5_545 ?
S3 Rb1 S4 121.03(12) 9_655 5_645 ?
S3 Rb1 S4 90.41(10) 8_645 5_645 ?
S3 Rb1 S4 58.90(9) 7_545 5_645 ?
S1 Rb1 S4 60.66(8) 4 5_645 ?
S1 Rb1 S4 89.55(9) 6_655 5_645 ?
S1 Rb1 S4 119.45(12) 5_545 5_645 ?
S3 Rb1 S4 58.90(9) 9_655 4_445 ?
S3 Rb1 S4 121.03(12) 8_645 4_445 ?
S3 Rb1 S4 90.41(10) 7_545 4_445 ?
S1 Rb1 S4 119.45(12) 4 4_445 ?
S1 Rb1 S4 60.66(8) 6_655 4_445 ?
S1 Rb1 S4 89.55(9) 5_545 4_445 ?
S4 Rb1 S4 120.000(2) 5_645 4_445 ?
S3 Rb1 S4 90.41(10) 9_655 6_665 ?
S3 Rb1 S4 58.90(9) 8_645 6_665 ?
S3 Rb1 S4 121.03(12) 7_545 6_665 ?
S1 Rb1 S4 89.55(9) 4 6_665 ?
S1 Rb1 S4 119.45(12) 6_655 6_665 ?
S1 Rb1 S4 60.66(8) 5_545 6_665 ?
S4 Rb1 S4 120.000(2) 5_645 6_665 ?
S4 Rb1 S4 119.998(1) 4_445 6_665 ?
S3 Rb1 S2 89.77(10) 9_655 6_655 ?
S3 Rb1 S2 120.66(13) 8_645 6_655 ?
S3 Rb1 S2 58.53(9) 7_545 6_655 ?
S1 Rb1 S2 90.30(11) 4 6_655 ?
S1 Rb1 S2 60.98(9) 6_655 6_655 ?
S1 Rb1 S2 119.77(13) 5_545 6_655 ?
S4 Rb1 S2 59.39(11) 5_645 6_655 ?
S4 Rb1 S2 60.62(11) 4_445 6_655 ?
S4 Rb1 S2 179.34(12) 6_665 6_655 ?
S3 Rb1 S2 120.66(13) 9_655 4 ?
S3 Rb1 S2 58.53(9) 8_645 4 ?
S3 Rb1 S2 89.77(10) 7_545 4 ?
S1 Rb1 S2 60.98(9) 4 4 ?
S1 Rb1 S2 119.77(13) 6_655 4 ?
S1 Rb1 S2 90.30(11) 5_545 4 ?
S4 Rb1 S2 60.62(11) 5_645 4 ?
S4 Rb1 S2 179.34(12) 4_445 4 ?
S4 Rb1 S2 59.39(11) 6_665 4 ?
S2 Rb1 S2 119.997(3) 6_655 4 ?
S3 Rb1 S2 58.53(9) 9_655 5_545 ?
S3 Rb1 S2 89.77(10) 8_645 5_545 ?
S3 Rb1 S2 120.66(13) 7_545 5_545 ?
S1 Rb1 S2 119.77(13) 4 5_545 ?
S1 Rb1 S2 90.30(11) 6_655 5_545 ?
S1 Rb1 S2 60.97(9) 5_545 5_545 ?
S4 Rb1 S2 179.34(12) 5_645 5_545 ?
S4 Rb1 S2 59.39(11) 4_445 5_545 ?
S4 Rb1 S2 60.62(11) 6_665 5_545 ?
S2 Rb1 S2 119.995(3) 6_655 5_545 ?
S2 Rb1 S2 119.994(3) 4 5_545 ?
S2 Hg1 S4 105.7(2) 7_554 8_644 ?
S2 Hg1 S4 107.1(3) 7_554 . ?
S4 Hg1 S4 111.9(3) 8_644 . ?
S2 Hg1 S1 111.3(3) 7_554 3_765 ?
S4 Hg1 S1 116.2(3) 8_644 3_765 ?
S4 Hg1 S1 104.4(2) . 3_765 ?
S2 Hg1 Rb1 56.03(14) 7_554 4_454 ?
S4 Hg1 Rb1 55.82(13) 8_644 4_454 ?
S4 Hg1 Rb1 101.59(16) . 4_454 ?
S1 Hg1 Rb1 153.66(19) 3_765 4_454 ?
S1 Hg2 S3 112.92(18) 5_545 9_654 ?
S1 Hg2 S3 112.49(16) 5_545 8_644 ?
S3 Hg2 S3 102.7(2) 9_654 8_644 ?
S1 Hg2 S4 113.12(19) 5_545 8_644 ?
S3 Hg2 S4 106.08(19) 9_654 8_644 ?
S3 Hg2 S4 108.8(2) 8_644 8_644 ?
S3 Hg3 S2 110.0(2) 9_654 9_654 ?
S3 Hg3 S2 116.7(2) 9_654 . ?
S2 Hg3 S2 108.1(2) 9_654 . ?
S3 Hg3 S1 110.7(3) 9_654 . ?
S2 Hg3 S1 108.8(2) 9_654 . ?
S2 Hg3 S1 102.1(2) . . ?
Ga1 S1 Hg1 0.00(15) 2_645 2_645 ?
Ga1 S1 Ga2 104.9(2) 2_645 9_654 ?
Hg1 S1 Ga2 104.9(2) 2_645 9_654 ?
Ga1 S1 Hg2 104.9(2) 2_645 9_654 ?
Hg1 S1 Hg2 104.9(2) 2_645 9_654 ?
Ga2 S1 Hg2 0.00(12) 9_654 9_654 ?
Ga1 S1 Hg3 107.25(17) 2_645 . ?
Hg1 S1 Hg3 107.25(17) 2_645 . ?
Ga2 S1 Hg3 104.22(18) 9_654 . ?
Hg2 S1 Hg3 104.22(18) 9_654 . ?
Ga1 S1 Rb1 93.46(18) 2_645 7_444 ?
Hg1 S1 Rb1 93.46(18) 2_645 7_444 ?
Ga2 S1 Rb1 148.66(14) 9_654 7_444 ?
Hg2 S1 Rb1 148.66(14) 9_654 7_444 ?
Hg3 S1 Rb1 93.97(18) . 7_444 ?
Ga1 S2 Hg1 0.00(14) 4_445 4_445 ?
Ga1 S2 Ga3 109.2(3) 4_445 5_545 ?
Hg1 S2 Ga3 109.2(3) 4_445 5_545 ?
Ga1 S2 Hg3 109.2(3) 4_445 5_545 ?
Hg1 S2 Hg3 109.2(3) 4_445 5_545 ?
Ga3 S2 Hg3 0.00(17) 5_545 5_545 ?
Ga1 S2 Hg3 108.1(2) 4_445 . ?
Hg1 S2 Hg3 108.1(2) 4_445 . ?
Ga3 S2 Hg3 103.9(2) 5_545 . ?
Hg3 S2 Hg3 103.9(2) 5_545 . ?
Ga1 S2 Rb1 92.4(2) 4_445 7_444 ?
Hg1 S2 Rb1 92.4(2) 4_445 7_444 ?
Ga3 S2 Rb1 145.5(2) 5_545 7_444 ?
Hg3 S2 Rb1 145.5(2) 5_545 7_444 ?
Hg3 S2 Rb1 93.95(18) . 7_444 ?
Ga3 S3 Hg3 0.00(11) 5_545 5_545 ?
Ga3 S3 Hg2 102.8(2) 5_545 5_545 ?
Hg3 S3 Hg2 102.8(2) 5_545 5_545 ?
Ga3 S3 Ga2 102.8(2) 5_545 5_545 ?
Hg3 S3 Ga2 102.8(2) 5_545 5_545 ?
Hg2 S3 Ga2 0.00(14) 5_545 5_545 ?
Ga3 S3 Hg2 105.4(2) 5_545 6_665 ?
Hg3 S3 Hg2 105.4(2) 5_545 6_665 ?
Hg2 S3 Hg2 105.6(2) 5_545 6_665 ?
Ga2 S3 Hg2 105.6(2) 5_545 6_665 ?
Ga3 S3 Ga2 105.4(2) 5_545 6_665 ?
Hg3 S3 Ga2 105.4(2) 5_545 6_665 ?
Hg2 S3 Ga2 105.6(2) 5_545 6_665 ?
Ga2 S3 Ga2 105.6(2) 5_545 6_665 ?
Hg2 S3 Ga2 0.00(11) 6_665 6_665 ?
Ga3 S3 Rb1 149.8(2) 5_545 4_454 ?
Hg3 S3 Rb1 149.8(2) 5_545 4_454 ?
Hg2 S3 Rb1 94.05(15) 5_545 4_454 ?
Ga2 S3 Rb1 94.05(15) 5_545 4_454 ?
Hg2 S3 Rb1 93.77(13) 6_665 4_454 ?
Ga2 S3 Rb1 93.77(13) 6_665 4_454 ?
Ga1 S4 Hg1 0.00(8) 6_665 6_665 ?
Ga1 S4 Hg1 107.6(2) 6_665 . ?
Hg1 S4 Hg1 107.6(2) 6_665 . ?
Ga1 S4 Ga2 105.4(3) 6_665 6_665 ?
Hg1 S4 Ga2 105.4(3) 6_665 6_665 ?
Hg1 S4 Ga2 107.9(2) . 6_665 ?
Ga1 S4 Hg2 105.4(3) 6_665 6_665 ?
Hg1 S4 Hg2 105.4(3) 6_665 6_665 ?
Hg1 S4 Hg2 107.9(2) . 6_665 ?
Ga2 S4 Hg2 0.00(7) 6_665 6_665 ?
Ga1 S4 Rb1 92.45(17) 6_665 7_554 ?
Hg1 S4 Rb1 92.45(17) 6_665 7_554 ?
Hg1 S4 Rb1 93.0(2) . 7_554 ?
Ga2 S4 Rb1 146.3(2) 6_665 7_554 ?
Hg2 S4 Rb1 146.3(2) 6_665 7_554 ?

_refine_diff_density_max         1.931
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.290

_shelxl_version_number           2013-2



####################################################################### 
# 
# 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_CsHg4Ga5S12
_database_code_depnum_ccdc_archive 'CCDC 2133145'
loop_
_audit_author_name
_audit_author_address
'Sulfur gallium germanium cesium'
;Fujian Institute of Research on the Structure  of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-01-11 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            CsHg4Ga5S12
_chemical_melting_point          'not measured'
_chemical_formula_moiety         CsHg4Ga5S12
_chemical_formula_sum            'Cs Ga5 Hg4 S12'
_chemical_formula_weight         1668.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3 :H'
_space_group_name_Hall           'R 3'

_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+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   13.8428(5)
_cell_length_b                   13.8428(5)
_cell_length_c                   9.3913(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1558.49(15)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1963
_cell_measurement_theta_min      2.7530
_cell_measurement_theta_max      28.2600

_exptl_crystal_description       block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    5.334
_exptl_crystal_F_000             2166
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.134
_exptl_absorpt_coefficient_mu    38.723
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.28812
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Pilatus CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            2954
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.755
_diffrn_reflns_theta_max         28.951
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1344
_reflns_number_gt                1291
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.862
_reflns_Friedel_fraction_full    0.998

_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 1.171.39.23b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.0375P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00034(3)
_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   0.07(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1344
_refine_ls_number_parameters     69
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0647
_refine_ls_wR_factor_gt          0.0643
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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
Cs1 Cs 1.0000 1.0000 0.00371(17) 0.0255(3) Uani 1 3 d S T P . .
Hg1 Hg 0.79507(10) 0.51364(14) 0.91767(10) 0.0273(4) Uani 0.5555 1 d . . P . .
Ga1 Ga 0.79507(10) 0.51364(14) 0.91767(10) 0.0273(4) Uani 0.4444 1 d . . P . .
Hg2 Hg 0.4104(3) 0.9798(3) 0.92205(5) 0.0229(6) Uani 0.4444 1 d . . P . .
Ga2 Ga 0.4104(3) 0.9798(3) 0.92205(5) 0.0229(6) Uani 0.5555 1 d . . P . .
Hg3 Hg 0.6419(2) 0.8987(3) 0.92437(11) 0.0214(5) Uani 0.3333 1 d . . P . .
Ga3 Ga 0.6419(2) 0.8987(3) 0.92437(11) 0.0214(5) Uani 0.6667 1 d . . P . .
S1 S 0.9230(4) 0.7000(5) 0.0054(6) 0.0301(14) Uani 1 1 d . . . . .
S2 S 0.4548(4) 0.8374(3) 0.9953(5) 0.0241(9) Uani 1 1 d . . . . .
S3 S 0.7002(5) 0.7750(7) 1.0008(6) 0.0383(16) Uani 1 1 d . . . . .
S4 S 0.6160(5) 0.4607(5) 0.0206(5) 0.0323(10) Uani 1 1 d . . . . .


_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
Cs1 S4 3.696(5) 7_554 ?
Cs1 S4 3.697(5) 8_654 ?
Cs1 S4 3.697(5) 9_664 ?
Cs1 S2 3.708(4) 6_564 ?
Cs1 S2 3.708(4) 4_554 ?
Cs1 S2 3.708(4) 5_664 ?
Cs1 S1 3.736(7) 3_675 ?
Cs1 S1 3.736(7) . ?
Cs1 S1 3.736(7) 2_765 ?
Cs1 S3 3.741(7) 1_554 ?
Cs1 S3 3.741(7) 3_674 ?
Cs1 S3 3.741(7) 2_764 ?
Hg1 S2 2.404(5) 7_544 ?
Hg1 S4 2.408(5) 1_556 ?
Hg1 S4 2.420(7) 3_666 ?
Hg1 S1 2.429(7) 1_556 ?
Hg1 Cs1 4.5238(19) 4_446 ?
Hg2 S4 2.369(7) 2_666 ?
Hg2 S3 2.397(6) 9_564 ?
Hg2 S3 2.402(11) 2_665 ?
Hg2 S2 2.439(7) . ?
Hg2 Cs1 4.571(3) 7_445 ?
Hg3 S3 2.341(9) . ?
Hg3 S1 2.356(6) 3_676 ?
Hg3 S1 2.372(6) 8_655 ?
Hg3 S2 2.382(7) . ?
Hg3 Cs1 4.488(3) 1_556 ?
Hg3 Cs1 4.531(3) 7_445 ?
S1 Ga3 2.356(6) 2_764 ?
S1 Hg3 2.356(6) 2_764 ?
S1 Ga3 2.372(6) 6_564 ?
S1 Hg3 2.372(6) 6_564 ?
S1 Ga1 2.429(7) 1_554 ?
S1 Hg1 2.429(7) 1_554 ?
S2 Ga1 2.404(5) 4_455 ?
S2 Hg1 2.404(5) 4_455 ?
S2 Cs1 3.708(4) 7_445 ?
S3 Ga2 2.397(6) 5_665 ?
S3 Hg2 2.397(6) 5_665 ?
S3 Ga2 2.402(11) 3_565 ?
S3 Hg2 2.402(11) 3_565 ?
S3 Cs1 3.741(7) 1_556 ?
S4 Ga2 2.369(7) 3_564 ?
S4 Hg2 2.369(7) 3_564 ?
S4 Hg1 2.408(5) 1_554 ?
S4 Ga1 2.408(5) 1_554 ?
S4 Hg1 2.420(7) 2_654 ?
S4 Ga1 2.420(7) 2_654 ?
S4 Cs1 3.697(5) 4_445 ?

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
S4 Cs1 S4 62.00(12) 7_554 8_654 ?
S4 Cs1 S4 62.00(12) 7_554 9_664 ?
S4 Cs1 S4 62.00(12) 8_654 9_664 ?
S4 Cs1 S2 178.12(12) 7_554 6_564 ?
S4 Cs1 S2 119.60(10) 8_654 6_564 ?
S4 Cs1 S2 119.44(11) 9_664 6_564 ?
S4 Cs1 S2 119.44(11) 7_554 4_554 ?
S4 Cs1 S2 178.12(12) 8_654 4_554 ?
S4 Cs1 S2 119.60(10) 9_664 4_554 ?
S2 Cs1 S2 58.94(10) 6_564 4_554 ?
S4 Cs1 S2 119.60(10) 7_554 5_664 ?
S4 Cs1 S2 119.44(11) 8_654 5_664 ?
S4 Cs1 S2 178.12(12) 9_664 5_664 ?
S2 Cs1 S2 58.94(10) 6_564 5_664 ?
S2 Cs1 S2 58.94(10) 4_554 5_664 ?
S4 Cs1 S1 59.12(9) 7_554 3_675 ?
S4 Cs1 S1 90.40(12) 8_654 3_675 ?
S4 Cs1 S1 121.12(12) 9_664 3_675 ?
S2 Cs1 S1 119.42(12) 6_564 3_675 ?
S2 Cs1 S1 89.47(10) 4_554 3_675 ?
S2 Cs1 S1 60.48(9) 5_664 3_675 ?
S4 Cs1 S1 121.12(12) 7_554 . ?
S4 Cs1 S1 59.12(9) 8_654 . ?
S4 Cs1 S1 90.39(12) 9_664 . ?
S2 Cs1 S1 60.49(9) 6_564 . ?
S2 Cs1 S1 119.42(12) 4_554 . ?
S2 Cs1 S1 89.47(10) 5_664 . ?
S1 Cs1 S1 119.998(3) 3_675 . ?
S4 Cs1 S1 90.39(12) 7_554 2_765 ?
S4 Cs1 S1 121.12(13) 8_654 2_765 ?
S4 Cs1 S1 59.12(9) 9_664 2_765 ?
S2 Cs1 S1 89.47(10) 6_564 2_765 ?
S2 Cs1 S1 60.49(9) 4_554 2_765 ?
S2 Cs1 S1 119.42(12) 5_664 2_765 ?
S1 Cs1 S1 119.999(2) 3_675 2_765 ?
S1 Cs1 S1 119.997(2) . 2_765 ?
S4 Cs1 S3 89.73(10) 7_554 1_554 ?
S4 Cs1 S3 58.57(9) 8_654 1_554 ?
S4 Cs1 S3 120.57(12) 9_664 1_554 ?
S2 Cs1 S3 90.42(13) 6_564 1_554 ?
S2 Cs1 S3 119.82(13) 4_554 1_554 ?
S2 Cs1 S3 60.88(9) 5_664 1_554 ?
S1 Cs1 S3 60.44(15) 3_675 1_554 ?
S1 Cs1 S3 59.57(15) . 1_554 ?
S1 Cs1 S3 179.53(15) 2_765 1_554 ?
S4 Cs1 S3 58.57(9) 7_554 3_674 ?
S4 Cs1 S3 120.57(12) 8_654 3_674 ?
S4 Cs1 S3 89.73(10) 9_664 3_674 ?
S2 Cs1 S3 119.82(13) 6_564 3_674 ?
S2 Cs1 S3 60.88(9) 4_554 3_674 ?
S2 Cs1 S3 90.42(13) 5_664 3_674 ?
S1 Cs1 S3 59.57(15) 3_675 3_674 ?
S1 Cs1 S3 179.53(15) . 3_674 ?
S1 Cs1 S3 60.44(15) 2_765 3_674 ?
S3 Cs1 S3 119.995(3) 1_554 3_674 ?
S4 Cs1 S3 120.57(12) 7_554 2_764 ?
S4 Cs1 S3 89.73(10) 8_654 2_764 ?
S4 Cs1 S3 58.57(9) 9_664 2_764 ?
S2 Cs1 S3 60.88(9) 6_564 2_764 ?
S2 Cs1 S3 90.43(13) 4_554 2_764 ?
S2 Cs1 S3 119.82(13) 5_664 2_764 ?
S1 Cs1 S3 179.53(16) 3_675 2_764 ?
S1 Cs1 S3 60.44(15) . 2_764 ?
S1 Cs1 S3 59.57(15) 2_765 2_764 ?
S3 Cs1 S3 119.995(2) 1_554 2_764 ?
S3 Cs1 S3 119.995(3) 3_674 2_764 ?
S2 Hg1 S4 112.18(16) 7_544 1_556 ?
S2 Hg1 S4 112.10(15) 7_544 3_666 ?
S4 Hg1 S4 104.1(2) 1_556 3_666 ?
S2 Hg1 S1 112.66(18) 7_544 1_556 ?
S4 Hg1 S1 106.27(17) 1_556 1_556 ?
S4 Hg1 S1 109.0(2) 3_666 1_556 ?
S2 Hg1 Cs1 147.70(11) 7_544 4_446 ?
S4 Hg1 Cs1 54.67(12) 1_556 4_446 ?
S4 Hg1 Cs1 54.69(12) 3_666 4_446 ?
S1 Hg1 Cs1 99.62(13) 1_556 4_446 ?
S4 Hg2 S3 116.3(2) 2_666 9_564 ?
S4 Hg2 S3 109.9(2) 2_666 2_665 ?
S3 Hg2 S3 108.2(2) 9_564 2_665 ?
S4 Hg2 S2 110.7(3) 2_666 . ?
S3 Hg2 S2 102.6(2) 9_564 . ?
S3 Hg2 S2 108.7(3) 2_665 . ?
S4 Hg2 Cs1 150.9(3) 2_666 7_445 ?
S3 Hg2 Cs1 54.77(18) 9_564 7_445 ?
S3 Hg2 Cs1 98.90(19) 2_665 7_445 ?
S2 Hg2 Cs1 54.06(12) . 7_445 ?
S3 Hg3 S1 106.50(17) . 3_676 ?
S3 Hg3 S1 107.1(3) . 8_655 ?
S1 Hg3 S1 111.7(3) 3_676 8_655 ?
S3 Hg3 S2 111.4(3) . . ?
S1 Hg3 S2 115.8(3) 3_676 . ?
S1 Hg3 S2 104.1(2) 8_655 . ?
S3 Hg3 Cs1 56.41(18) . 1_556 ?
S1 Hg3 Cs1 56.30(17) 3_676 1_556 ?
S1 Hg3 Cs1 101.57(18) 8_655 1_556 ?
S2 Hg3 Cs1 154.05(14) . 1_556 ?
S3 Hg3 Cs1 101.0(3) . 7_445 ?
S1 Hg3 Cs1 152.3(3) 3_676 7_445 ?
S1 Hg3 Cs1 55.4(2) 8_655 7_445 ?
S2 Hg3 Cs1 54.77(12) . 7_445 ?
Cs1 Hg3 Cs1 144.23(9) 1_556 7_445 ?
Ga3 S1 Hg3 0.00(18) 2_764 2_764 ?
Ga3 S1 Ga3 107.9(3) 2_764 6_564 ?
Hg3 S1 Ga3 107.9(3) 2_764 6_564 ?
Ga3 S1 Hg3 107.9(3) 2_764 6_564 ?
Hg3 S1 Hg3 107.9(3) 2_764 6_564 ?
Ga3 S1 Hg3 0.00(16) 6_564 6_564 ?
Ga3 S1 Ga1 106.0(3) 2_764 1_554 ?
Hg3 S1 Ga1 106.0(3) 2_764 1_554 ?
Ga3 S1 Ga1 107.7(2) 6_564 1_554 ?
Hg3 S1 Ga1 107.7(2) 6_564 1_554 ?
Ga3 S1 Hg1 106.0(3) 2_764 1_554 ?
Hg3 S1 Hg1 106.0(3) 2_764 1_554 ?
Ga3 S1 Hg1 107.7(2) 6_564 1_554 ?
Hg3 S1 Hg1 107.7(2) 6_564 1_554 ?
Ga1 S1 Hg1 0.00(6) 1_554 1_554 ?
Ga3 S1 Cs1 92.0(2) 2_764 . ?
Hg3 S1 Cs1 92.0(2) 2_764 . ?
Ga3 S1 Cs1 93.1(2) 6_564 . ?
Hg3 S1 Cs1 93.1(2) 6_564 . ?
Ga1 S1 Cs1 146.1(2) 1_554 . ?
Hg1 S1 Cs1 146.1(2) 1_554 . ?
Hg3 S2 Ga1 104.7(2) . 4_455 ?
Hg3 S2 Hg1 104.7(2) . 4_455 ?
Ga1 S2 Hg1 0.00(9) 4_455 4_455 ?
Hg3 S2 Hg2 107.55(17) . . ?
Ga1 S2 Hg2 104.86(17) 4_455 . ?
Hg1 S2 Hg2 104.86(17) 4_455 . ?
Hg3 S2 Cs1 93.59(16) . 7_445 ?
Ga1 S2 Cs1 148.21(15) 4_455 7_445 ?
Hg1 S2 Cs1 148.21(15) 4_455 7_445 ?
Hg2 S2 Cs1 93.77(16) . 7_445 ?
Hg3 S3 Ga2 108.0(2) . 5_665 ?
Hg3 S3 Hg2 108.0(2) . 5_665 ?
Ga2 S3 Hg2 0.0(3) 5_665 5_665 ?
Hg3 S3 Ga2 109.6(3) . 3_565 ?
Ga2 S3 Ga2 104.2(3) 5_665 3_565 ?
Hg2 S3 Ga2 104.2(3) 5_665 3_565 ?
Hg3 S3 Hg2 109.6(3) . 3_565 ?
Ga2 S3 Hg2 104.2(3) 5_665 3_565 ?
Hg2 S3 Hg2 104.2(3) 5_665 3_565 ?
Ga2 S3 Hg2 0.00(17) 3_565 3_565 ?
Hg3 S3 Cs1 92.2(3) . 1_556 ?
Ga2 S3 Cs1 93.7(2) 5_665 1_556 ?
Hg2 S3 Cs1 93.7(2) 5_665 1_556 ?
Ga2 S3 Cs1 145.3(2) 3_565 1_556 ?
Hg2 S3 Cs1 145.3(2) 3_565 1_556 ?
Ga2 S4 Hg2 0.00(14) 3_564 3_564 ?
Ga2 S4 Hg1 103.9(2) 3_564 1_554 ?
Hg2 S4 Hg1 103.9(2) 3_564 1_554 ?
Ga2 S4 Ga1 103.9(2) 3_564 1_554 ?
Hg2 S4 Ga1 103.9(2) 3_564 1_554 ?
Hg1 S4 Ga1 0.00(10) 1_554 1_554 ?
Ga2 S4 Hg1 105.9(3) 3_564 2_654 ?
Hg2 S4 Hg1 105.9(3) 3_564 2_654 ?
Hg1 S4 Hg1 106.0(2) 1_554 2_654 ?
Ga1 S4 Hg1 106.0(2) 1_554 2_654 ?
Ga2 S4 Ga1 105.9(3) 3_564 2_654 ?
Hg2 S4 Ga1 105.9(3) 3_564 2_654 ?
Hg1 S4 Ga1 106.0(2) 1_554 2_654 ?
Ga1 S4 Ga1 106.0(2) 1_554 2_654 ?
Hg1 S4 Ga1 0.00(16) 2_654 2_654 ?
Ga2 S4 Cs1 149.5(2) 3_564 4_445 ?
Hg2 S4 Cs1 149.5(2) 3_564 4_445 ?
Hg1 S4 Cs1 93.23(15) 1_554 4_445 ?
Ga1 S4 Cs1 93.23(15) 1_554 4_445 ?
Hg1 S4 Cs1 93.02(16) 2_654 4_445 ?
Ga1 S4 Cs1 93.02(16) 2_654 4_445 ?

_refine_diff_density_max         1.250
_refine_diff_density_min         -1.631
_refine_diff_density_rms         0.249

_shelxl_version_number           2013-2



