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

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

data_[K3Cl][Mn2Ga6S12]
_database_code_depnum_ccdc_archive 'CCDC 2100147'
loop_
_audit_author_name
_audit_author_address
Shaomin-Pei
;fjirsm
China
;
_audit_update_record             
;
2021-07-29 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            '[K3Cl][Mn2Ga6S12]'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         '[K3Cl][Mn2Ga6S12]'
_chemical_formula_sum            'Cl Ga6 K3 Mn2 S12'
_chemical_formula_weight         1065.67

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_H-M_alt        'P 3 1 c'
_space_group_name_Hall           'P 3 -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'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   10.9208(4)
_cell_length_b                   10.9208(4)
_cell_length_c                   6.1774(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     638.04(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1687
_cell_measurement_theta_min      2.1430
_cell_measurement_theta_max      29.3320

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.773
_exptl_crystal_F_000             502
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.132
_exptl_absorpt_coefficient_mu    8.754
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.45979
_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                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku Pilatus CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            2103
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         2.153
_diffrn_reflns_theta_max         25.456
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             622
_reflns_number_gt                610
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.957
_reflns_Friedel_fraction_max     0.985
_reflns_Friedel_fraction_full    0.984

_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    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
 Refined as a 2-component 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)+(0.0628P)²+1.2421P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 211 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.23(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         622
_refine_ls_number_parameters     44
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.095
_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
K1 K 0.2512(15) 0.0979(14) 0.175(4) 0.131(11) Uani 0.5 1 d . . P . .
Cl1 Cl 1.0000 1.0000 0.924(11) 0.19(3) Uani 0.5 3 d S T P . .
Mn1 Mn 0.6667 0.3333 0.9638(7) 0.0214(9) Uani 1 3 d S T P . .
Ga1 Ga 0.42157(15) 0.53275(15) 0.04647(2) 0.0167(4) Uani 1 1 d . . . . .
S1 S 0.5080(5) 0.3976(5) 0.1850(6) 0.0264(10) Uani 1 1 d . . . . .
S2 S 0.5538(5) 0.7532(4) 0.1895(7) 0.0202(8) 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
K1 Cl1 2.85(4) 4_444 ?
K1 Cl1 2.85(4) 1_444 ?
K1 S1 3.066(14) . ?
K1 S2 3.225(15) 2_655 ?
K1 S2 3.52(2) 6_654 ?
K1 K1 3.602(14) 5 ?
K1 K1 3.602(14) 5_554 ?
K1 S2 3.68(2) 6_655 ?
K1 S1 3.770(16) 2_655 ?
K1 K1 4.15(3) 3 ?
K1 K1 4.15(3) 2 ?
K1 K1 4.24(2) 4 ?
Cl1 K1 2.85(4) 4_665 ?
Cl1 K1 2.85(4) 6_665 ?
Cl1 K1 2.85(4) 5_665 ?
Cl1 K1 2.85(4) 1_666 ?
Cl1 K1 2.85(4) 3_666 ?
Cl1 K1 2.85(4) 2_666 ?
Mn1 S1 2.565(5) 2_656 ?
Mn1 S1 2.565(5) 3_666 ?
Mn1 S1 2.565(5) 1_556 ?
Mn1 S2 2.699(5) 5_665 ?
Mn1 S2 2.699(5) 6_655 ?
Mn1 S2 2.699(5) 4 ?
Ga1 S1 2.249(4) 4_554 ?
Ga1 S2 2.277(4) . ?
Ga1 S1 2.279(4) . ?
Ga1 S2 2.295(4) 3_565 ?
S1 Ga1 2.249(4) 4 ?
S1 Mn1 2.565(5) 1_554 ?
S1 K1 3.770(16) 3_665 ?
S2 Ga1 2.295(4) 2_665 ?
S2 Mn1 2.699(5) 4_554 ?
S2 K1 3.225(15) 3_665 ?
S2 K1 3.52(2) 6_665 ?
S2 K1 3.68(2) 6_664 ?

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 K1 Cl1 65.6(3) 4_444 1_444 ?
Cl1 K1 S1 125.8(9) 4_444 . ?
Cl1 K1 S1 127.3(8) 1_444 . ?
Cl1 K1 S2 94.6(4) 4_444 2_655 ?
Cl1 K1 S2 96.3(4) 1_444 2_655 ?
S1 K1 S2 128.3(5) . 2_655 ?
Cl1 K1 S2 153.7(13) 4_444 6_654 ?
Cl1 K1 S2 88.4(13) 1_444 6_654 ?
S1 K1 S2 66.1(4) . 6_654 ?
S2 K1 S2 92.5(5) 2_655 6_654 ?
Cl1 K1 K1 50.9(10) 4_444 5 ?
Cl1 K1 K1 107.4(11) 1_444 5 ?
S1 K1 K1 117.3(6) . 5 ?
S2 K1 K1 61.8(5) 2_655 5 ?
S2 K1 K1 150.5(4) 6_654 5 ?
Cl1 K1 K1 107.2(11) 4_444 5_554 ?
Cl1 K1 K1 50.7(10) 1_444 5_554 ?
S1 K1 K1 119.5(5) . 5_554 ?
S2 K1 K1 64.9(6) 2_655 5_554 ?
S2 K1 K1 53.8(2) 6_654 5_554 ?
K1 K1 K1 118.1(7) 5 5_554 ?
Cl1 K1 S2 87.1(13) 4_444 6_655 ?
Cl1 K1 S2 152.4(13) 1_444 6_655 ?
S1 K1 S2 65.0(4) . 6_655 ?
S2 K1 S2 89.7(5) 2_655 6_655 ?
S2 K1 S2 118.3(4) 6_654 6_655 ?
K1 K1 S2 52.6(2) 5 6_655 ?
K1 K1 S2 151.2(4) 5_554 6_655 ?
Cl1 K1 S1 140.9(12) 4_444 2_655 ?
Cl1 K1 S1 142.5(12) 1_444 2_655 ?
S1 K1 S1 65.8(3) . 2_655 ?
S2 K1 S1 62.5(3) 2_655 2_655 ?
S2 K1 S1 63.8(3) 6_654 2_655 ?
K1 K1 S1 90.1(3) 5 2_655 ?
K1 K1 S1 91.7(4) 5_554 2_655 ?
S2 K1 S1 63.2(3) 6_655 2_655 ?
Cl1 K1 K1 43.2(8) 4_444 3 ?
Cl1 K1 K1 43.4(8) 1_444 3 ?
S1 K1 K1 165.1(6) . 3 ?
S2 K1 K1 66.5(4) 2_655 3 ?
S2 K1 K1 119.2(3) 6_654 3 ?
K1 K1 K1 65.8(4) 5 3 ?
K1 K1 K1 65.8(4) 5_554 3 ?
S2 K1 K1 117.9(3) 6_655 3 ?
S1 K1 K1 129.0(5) 2_655 3 ?
Cl1 K1 K1 43.2(8) 4_444 2 ?
Cl1 K1 K1 43.4(8) 1_444 2 ?
S1 K1 K1 105.2(6) . 2 ?
S2 K1 K1 126.5(4) 2_655 2 ?
S2 K1 K1 114.2(4) 6_654 2 ?
K1 K1 K1 93.72(14) 5 2 ?
K1 K1 K1 93.72(14) 5_554 2 ?
S2 K1 K1 113.1(4) 6_655 2 ?
S1 K1 K1 170.9(5) 2_655 2 ?
K1 K1 K1 60.000(1) 3 2 ?
Cl1 K1 K1 42.0(8) 4_444 4 ?
Cl1 K1 K1 92.8(11) 1_444 4 ?
S1 K1 K1 84.0(4) . 4 ?
S2 K1 K1 124.6(4) 2_655 4 ?
S2 K1 K1 142.5(4) 6_654 4 ?
K1 K1 K1 63.3(3) 5 4 ?
K1 K1 K1 143.26(19) 5_554 4 ?
S2 K1 K1 62.23(16) 6_655 4 ?
S1 K1 K1 124.7(4) 2_655 4 ?
K1 K1 K1 85.0(3) 3 4 ?
K1 K1 K1 50.9(4) 2 4 ?
K1 Cl1 K1 93.5(17) 4_665 6_665 ?
K1 Cl1 K1 93.5(17) 4_665 5_665 ?
K1 Cl1 K1 93.5(17) 6_665 5_665 ?
K1 Cl1 K1 96.0(5) 4_665 1_666 ?
K1 Cl1 K1 167.8(6) 6_665 1_666 ?
K1 Cl1 K1 78.4(5) 5_665 1_666 ?
K1 Cl1 K1 167.8(6) 4_665 3_666 ?
K1 Cl1 K1 78.4(5) 6_665 3_666 ?
K1 Cl1 K1 96.0(5) 5_665 3_666 ?
K1 Cl1 K1 93.3(17) 1_666 3_666 ?
K1 Cl1 K1 78.4(5) 4_665 2_666 ?
K1 Cl1 K1 96.0(5) 6_665 2_666 ?
K1 Cl1 K1 167.8(6) 5_665 2_666 ?
K1 Cl1 K1 93.3(17) 1_666 2_666 ?
K1 Cl1 K1 93.3(17) 3_666 2_666 ?
S1 Mn1 S1 94.26(17) 2_656 3_666 ?
S1 Mn1 S1 94.26(17) 2_656 1_556 ?
S1 Mn1 S1 94.26(17) 3_666 1_556 ?
S1 Mn1 S2 86.61(13) 2_656 5_665 ?
S1 Mn1 S2 94.21(13) 3_666 5_665 ?
S1 Mn1 S2 171.39(19) 1_556 5_665 ?
S1 Mn1 S2 94.21(13) 2_656 6_655 ?
S1 Mn1 S2 171.39(19) 3_666 6_655 ?
S1 Mn1 S2 86.62(13) 1_556 6_655 ?
S2 Mn1 S2 84.78(16) 5_665 6_655 ?
S1 Mn1 S2 171.39(19) 2_656 4 ?
S1 Mn1 S2 86.61(13) 3_666 4 ?
S1 Mn1 S2 94.21(13) 1_556 4 ?
S2 Mn1 S2 84.78(16) 5_665 4 ?
S2 Mn1 S2 84.78(16) 6_655 4 ?
S1 Ga1 S2 119.12(16) 4_554 . ?
S1 Ga1 S1 110.84(12) 4_554 . ?
S2 Ga1 S1 106.86(17) . . ?
S1 Ga1 S2 107.29(17) 4_554 3_565 ?
S2 Ga1 S2 105.5(2) . 3_565 ?
S1 Ga1 S2 106.47(16) . 3_565 ?
Ga1 S1 Ga1 111.22(16) 4 . ?
Ga1 S1 Mn1 120.2(2) 4 1_554 ?
Ga1 S1 Mn1 122.17(19) . 1_554 ?
Ga1 S1 K1 97.9(5) 4 . ?
Ga1 S1 K1 103.3(4) . . ?
Mn1 S1 K1 94.6(4) 1_554 . ?
Ga1 S1 K1 84.2(4) 4 3_665 ?
Ga1 S1 K1 81.3(3) . 3_665 ?
Mn1 S1 K1 79.4(3) 1_554 3_665 ?
K1 S1 K1 173.8(4) . 3_665 ?
Ga1 S2 Ga1 106.54(18) . 2_665 ?
Ga1 S2 Mn1 83.70(14) . 4_554 ?
Ga1 S2 Mn1 83.36(14) 2_665 4_554 ?
Ga1 S2 K1 94.8(3) . 3_665 ?
Ga1 S2 K1 136.9(4) 2_665 3_665 ?
Mn1 S2 K1 136.9(4) 4_554 3_665 ?
Ga1 S2 K1 127.5(3) . 6_665 ?
Ga1 S2 K1 121.7(3) 2_665 6_665 ?
Mn1 S2 K1 82.6(3) 4_554 6_665 ?
K1 S2 K1 64.4(4) 3_665 6_665 ?
Ga1 S2 K1 86.1(3) . 6_664 ?
Ga1 S2 K1 81.7(3) 2_665 6_664 ?
Mn1 S2 K1 158.7(3) 4_554 6_664 ?
K1 S2 K1 62.5(4) 3_665 6_664 ?
K1 S2 K1 118.3(4) 6_665 6_664 ?

_refine_diff_density_max         0.821
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.144

_shelxl_version_number           2013-2

