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

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

data_LaCdGaSeCl
_database_code_depnum_ccdc_archive 'CCDC 2048245'
loop_
_audit_author_name
_audit_author_address
'Feng Lin'
;University of Chinese Academy of Sciences and Shanghai Institute of Ceramics 
China
;
_audit_update_record             
;
2020-12-04 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cd0.74 Cl2.33 Ga2 La6 Se11.67'
_chemical_formula_weight         2059.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 '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'
Ga Ga 0.2307 1.6083 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

_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'

_cell_length_a                   10.4394(3)
_cell_length_b                   10.4394(3)
_cell_length_c                   6.4132(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     605.28(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    5685
_cell_measurement_theta_min      3.90
_cell_measurement_theta_max      30.31

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.655
_exptl_crystal_F_000             876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    30.958
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7642
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.253
_diffrn_reflns_theta_max         25.161
_diffrn_reflns_theta_full        25.161
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.927
_reflns_number_total             682
_reflns_number_gt                673
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.688
_reflns_Friedel_fraction_max     0.837
_reflns_Friedel_fraction_full    0.837

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0138P)²+5.6846P] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0032(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 267 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         682
_refine_ls_number_parameters     44
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0194
_refine_ls_wR_factor_ref         0.0459
_refine_ls_wR_factor_gt          0.0458
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_restrained_S_all      1.169
_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
La1 La 0.21935(7) 0.84614(7) 0.10658(16) 0.0255(3) Uani 1 1 d . . . . .
Se1 Se 0.333333 0.666667 0.8930(3) 0.0155(4) Uani 1 3 d S T P . .
Se2 Se 0.47773(12) 0.91203(13) 0.3782(2) 0.0184(3) Uani 0.883(7) 1 d . . P . .
Cl2 Cl 0.47773(12) 0.91203(13) 0.3782(2) 0.0184(3) Uani 0.117(7) 1 d . . P . .
Se3 Se 0.25373(17) 1.14757(17) 0.1507(3) 0.0326(7) Uani 0.729(12) 1 d . . P . .
Cl3 Cl 0.25373(17) 1.14757(17) 0.1507(3) 0.0326(7) Uani 0.271(12) 1 d . . P . .
Cd1 Cd 0.000000 1.000000 0.3486(17) 0.057(2) Uani 0.376(7) 3 d S T P . .
Ga1 Ga 0.333333 0.666667 0.5240(4) 0.0183(7) Uani 0.883(7) 3 d S T P A 1
Ga2 Ga 0.249(3) 0.517(3) 0.587(6) 0.0183(7) Uani 0.039(2) 1 d . . P A 2


_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 Se2 2.9881(15) . ?
La1 Se3 2.9970(15) . ?
La1 Se1 3.0054(13) 1_554 ?
La1 Se3 3.0285(16) 3_465 ?
La1 Se2 3.0777(15) 2_665 ?
La1 Se3 3.119(2) 5_454 ?
La1 Se2 3.2457(14) 4_674 ?
La1 Ga2 3.35(4) 3_565 ?
La1 Ga2 3.59(4) 3_564 ?
La1 Cd1 3.730(5) . ?
Se1 Ga1 2.366(3) . ?
Se1 Ga2 2.39(4) 3_565 ?
Se1 Ga2 2.39(4) . ?
Se1 Ga2 2.39(4) 2_665 ?
Se2 Ga2 2.33(3) 2_665 ?
Se2 Ga2 2.39(3) 3_565 ?
Se2 Ga1 2.4178(16) . ?
Se3 Ga2 2.42(3) 5_564 ?
Se3 Cd1 2.630(6) . ?
Se3 Cd1 3.011(7) 4_574 ?
Cd1 Cd1 3.20658(10) 4_574 ?
Cd1 Cd1 3.20662(10) 4_575 ?
Ga2 Ga2 2.35(5) 3_565 ?
Ga2 Ga2 2.35(5) 2_665 ?

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
Se2 La1 Se3 94.75(5) . . ?
Se2 La1 Se1 79.40(4) . 1_554 ?
Se3 La1 Se1 145.16(5) . 1_554 ?
Se2 La1 Se3 138.85(6) . 3_465 ?
Se3 La1 Se3 82.95(6) . 3_465 ?
Se1 La1 Se3 123.63(4) 1_554 3_465 ?
Se2 La1 Se2 79.08(5) . 2_665 ?
Se3 La1 Se2 135.05(6) . 2_665 ?
Se1 La1 Se2 78.00(4) 1_554 2_665 ?
Se3 La1 Se2 74.33(4) 3_465 2_665 ?
Se2 La1 Se3 140.44(5) . 5_454 ?
Se3 La1 Se3 80.40(5) . 5_454 ?
Se1 La1 Se3 82.76(6) 1_554 5_454 ?
Se3 La1 Se3 79.91(5) 3_465 5_454 ?
Se2 La1 Se3 130.85(4) 2_665 5_454 ?
Se2 La1 Se2 70.59(2) . 4_674 ?
Se3 La1 Se2 70.57(4) . 4_674 ?
Se1 La1 Se2 75.15(3) 1_554 4_674 ?
Se3 La1 Se2 143.05(5) 3_465 4_674 ?
Se2 La1 Se2 142.45(4) 2_665 4_674 ?
Se3 La1 Se2 70.82(4) 5_454 4_674 ?
Se2 La1 Ga2 43.9(5) . 3_565 ?
Se3 La1 Ga2 105.6(5) . 3_565 ?
Se1 La1 Ga2 93.9(5) 1_554 3_565 ?
Se3 La1 Ga2 97.0(5) 3_465 3_565 ?
Se2 La1 Ga2 42.2(5) 2_665 3_565 ?
Se3 La1 Ga2 173.0(5) 5_454 3_565 ?
Se2 La1 Ga2 114.3(5) 4_674 3_565 ?
Se2 La1 Ga2 111.6(5) . 3_564 ?
Se3 La1 Ga2 114.8(5) . 3_564 ?
Se1 La1 Ga2 41.3(5) 1_554 3_564 ?
Se3 La1 Ga2 106.4(5) 3_465 3_564 ?
Se2 La1 Ga2 108.7(5) 2_665 3_564 ?
Se3 La1 Ga2 41.6(5) 5_454 3_564 ?
Se2 La1 Ga2 65.0(5) 4_674 3_564 ?
Ga2 La1 Ga2 135.1(9) 3_565 3_564 ?
Se2 La1 Cd1 109.64(14) . . ?
Se3 La1 Cd1 44.39(6) . . ?
Se1 La1 Cd1 167.93(5) 1_554 . ?
Se3 La1 Cd1 44.31(6) 3_465 . ?
Se2 La1 Cd1 95.54(11) 2_665 . ?
Se3 La1 Cd1 94.18(16) 5_454 . ?
Se2 La1 Cd1 114.96(6) 4_674 . ?
Ga2 La1 Cd1 87.8(6) 3_565 . ?
Ga2 La1 Cd1 135.1(5) 3_564 . ?
Ga1 Se1 Ga2 34.6(8) . 3_565 ?
Ga2 Se1 Ga2 58.9(13) 3_565 . ?
Ga1 Se1 Ga2 34.6(8) . 2_665 ?
Ga2 Se1 Ga2 58.9(13) 3_565 2_665 ?
Ga2 Se1 Ga2 58.9(13) . 2_665 ?
Ga1 Se1 La1 117.12(4) . 1_556 ?
Ga1 Se1 La1 117.12(4) . 3_566 ?
La1 Se1 La1 100.85(5) 1_556 3_566 ?
Ga1 Se1 La1 117.12(4) . 2_666 ?
Ga2 Se1 La1 127.1(7) 3_565 2_666 ?
Ga2 Se1 La1 82.5(8) . 2_666 ?
Ga2 Se1 La1 130.6(7) 2_665 2_666 ?
La1 Se1 La1 100.85(5) 1_556 2_666 ?
La1 Se1 La1 100.85(5) 3_566 2_666 ?
Ga2 Se2 La1 122.1(8) 2_665 . ?
Ga2 Se2 La1 76.2(9) 3_565 . ?
Ga1 Se2 La1 88.20(5) . . ?
Ga2 Se2 La1 75.2(9) 2_665 3_565 ?
Ga2 Se2 La1 119.5(7) 3_565 3_565 ?
Ga1 Se2 La1 86.16(5) . 3_565 ?
La1 Se2 La1 99.59(5) . 3_565 ?
Ga1 Se2 La1 119.90(7) . 4_675 ?
La1 Se2 La1 149.14(4) . 4_675 ?
La1 Se2 La1 95.11(4) 3_565 4_675 ?
Ga2 Se3 Cd1 159.5(9) 5_564 . ?
Ga2 Se3 La1 92.2(7) 5_564 . ?
Cd1 Se3 La1 82.75(6) . . ?
Cd1 Se3 Cd1 68.90(6) . 4_574 ?
La1 Se3 Cd1 77.82(4) . 4_574 ?
Cd1 Se3 La1 82.14(6) . 2_675 ?
La1 Se3 La1 154.26(7) . 2_675 ?
Cd1 Se3 La1 77.34(4) 4_574 2_675 ?
Cd1 Se3 La1 81.6(2) . 6_665 ?
La1 Se3 La1 99.46(5) . 6_665 ?
Cd1 Se3 La1 150.47(18) 4_574 6_665 ?
La1 Se3 La1 98.78(5) 2_675 6_665 ?
Se3 Cd1 Se3 98.7(3) . 3_465 ?
Se3 Cd1 Se3 98.7(3) . 2_675 ?
Se3 Cd1 Se3 98.7(3) 3_465 2_675 ?
Se3 Cd1 Se3 88.58(6) . 6_665 ?
Se3 Cd1 Se3 168.8(4) 3_465 6_665 ?
Se3 Cd1 Se3 88.58(6) 2_675 6_665 ?
Se3 Cd1 Se3 88.58(6) . 5_455 ?
Se3 Cd1 Se3 88.58(6) 3_465 5_455 ?
Se3 Cd1 Se3 168.8(4) 2_675 5_455 ?
Se3 Cd1 Se3 83.0(2) 6_665 5_455 ?
Se3 Cd1 Se3 168.8(4) . 4_575 ?
Se3 Cd1 Se3 88.58(6) 3_465 4_575 ?
Se3 Cd1 Se3 88.58(6) 2_675 4_575 ?
Se3 Cd1 Se3 83.0(2) 6_665 4_575 ?
Se3 Cd1 Se3 83.0(2) 5_455 4_575 ?
Se3 Cd1 Cd1 61.2(2) . 4_574 ?
Se3 Cd1 Cd1 61.2(2) 3_465 4_574 ?
Se3 Cd1 Cd1 61.2(2) 2_675 4_574 ?
Se3 Cd1 Cd1 130.07(17) 6_665 4_574 ?
Se3 Cd1 Cd1 130.07(17) 5_455 4_574 ?
Se3 Cd1 Cd1 130.07(16) 4_575 4_574 ?
Se3 Cd1 Cd1 118.8(2) . 4_575 ?
Se3 Cd1 Cd1 118.8(2) 3_465 4_575 ?
Se3 Cd1 Cd1 118.8(2) 2_675 4_575 ?
Se3 Cd1 Cd1 49.93(17) 6_665 4_575 ?
Se3 Cd1 Cd1 49.93(17) 5_455 4_575 ?
Se3 Cd1 Cd1 49.93(17) 4_575 4_575 ?
Cd1 Cd1 Cd1 180.0 4_574 4_575 ?
Se3 Cd1 La1 126.6(4) . 3_465 ?
Se3 Cd1 La1 52.86(10) 3_465 3_465 ?
Se3 Cd1 La1 53.55(9) 2_675 3_465 ?
Se3 Cd1 La1 128.32(9) 6_665 3_465 ?
Se3 Cd1 La1 127.70(8) 5_455 3_465 ?
Se3 Cd1 La1 64.66(4) 4_575 3_465 ?
Cd1 Cd1 La1 65.41(16) 4_574 3_465 ?
Cd1 Cd1 La1 114.59(16) 4_575 3_465 ?
Se3 Cd1 La1 53.55(9) . 2_675 ?
Se3 Cd1 La1 126.6(4) 3_465 2_675 ?
Se3 Cd1 La1 52.86(10) 2_675 2_675 ?
Se3 Cd1 La1 64.66(4) 6_665 2_675 ?
Se3 Cd1 La1 128.32(9) 5_455 2_675 ?
Se3 Cd1 La1 127.70(8) 4_575 2_675 ?
Cd1 Cd1 La1 65.41(16) 4_574 2_675 ?
Cd1 Cd1 La1 114.59(16) 4_575 2_675 ?
La1 Cd1 La1 103.90(18) 3_465 2_675 ?
Se3 Cd1 La1 52.86(10) . . ?
Se3 Cd1 La1 53.55(9) 3_465 . ?
Se3 Cd1 La1 126.6(4) 2_675 . ?
Se3 Cd1 La1 127.70(8) 6_665 . ?
Se3 Cd1 La1 64.66(4) 5_455 . ?
Se3 Cd1 La1 128.32(9) 4_575 . ?
Cd1 Cd1 La1 65.41(16) 4_574 . ?
Cd1 Cd1 La1 114.59(16) 4_575 . ?
La1 Cd1 La1 103.90(18) 3_465 . ?
La1 Cd1 La1 103.90(18) 2_675 . ?
Se1 Ga1 Se2 112.74(7) . 2_665 ?
Se1 Ga1 Se2 112.74(7) . . ?
Se2 Ga1 Se2 106.01(8) 2_665 . ?
Se1 Ga1 Se2 112.74(7) . 3_565 ?
Se2 Ga1 Se2 106.01(8) 2_665 3_565 ?
Se2 Ga1 Se2 106.01(8) . 3_565 ?
Se2 Ga2 Ga2 109.8(11) 3_565 3_565 ?
Se2 Ga2 Ga2 61.5(13) 3_565 2_665 ?
Ga2 Ga2 Ga2 60.000(12) 3_565 2_665 ?
Se2 Ga2 Se1 115.2(13) 3_565 . ?
Ga2 Ga2 Se1 60.5(6) 3_565 . ?
Ga2 Ga2 Se1 60.5(6) 2_665 . ?
Se2 Ga2 Se2 109.7(15) 3_565 2_665 ?
Ga2 Ga2 Se2 58.9(13) 3_565 2_665 ?
Ga2 Ga2 Se2 107.7(11) 2_665 2_665 ?
Se1 Ga2 Se2 112.9(13) . 2_665 ?
Se2 Ga2 Se3 99.0(12) 3_565 6_655 ?
Ga2 Ga2 Se3 150.0(19) 3_565 6_655 ?
Ga2 Ga2 Se3 147.2(19) 2_665 6_655 ?
Se1 Ga2 Se3 114.8(15) . 6_655 ?
Se2 Ga2 Se3 103.7(12) 2_665 6_655 ?
Se2 Ga2 La1 62.6(8) 3_565 2_665 ?
Se1 Ga2 La1 168.3(13) . 2_665 ?
Se2 Ga2 La1 60.0(8) 2_665 2_665 ?
Se3 Ga2 La1 76.7(9) 6_655 2_665 ?
Se2 Ga2 La1 126.6(12) 3_565 2_666 ?
Ga2 Ga2 La1 107.3(7) 3_565 2_666 ?
Ga2 Ga2 La1 109.7(6) 2_665 2_666 ?
Se1 Ga2 La1 56.2(8) . 2_666 ?
Se2 Ga2 La1 122.1(11) 2_665 2_666 ?
Se3 Ga2 La1 58.8(7) 6_655 2_666 ?
La1 Ga2 La1 135.1(9) 2_665 2_666 ?

_refine_diff_density_max         1.296
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.173



####################################################################### 
# 
# 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_LaCdGaSCl
_database_code_depnum_ccdc_archive 'CCDC 2048298'
loop_
_audit_author_name
_audit_author_address
'Feng Lin'
;University of Chinese Academy of Sciences and Shanghai Institute of Ceramics 
China
;
_audit_update_record             
;
2020-12-04 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cd0.38 Cl1.22 Ga1.00 La3.00 S5.78'
_chemical_formula_weight         378.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 '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'
Ga Ga 0.2307 1.6083 '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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'

_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'

_cell_length_a                   10.1788(3)
_cell_length_b                   10.1788(3)
_cell_length_c                   6.0633(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     544.04(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    6555
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      30.47

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.621
_exptl_crystal_F_000             666
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    16.041
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8900
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.310
_diffrn_reflns_theta_max         30.458
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             1096
_reflns_number_gt                1059
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_max     0.959
_reflns_Friedel_fraction_full    0.980

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0116P)²+0.7747P] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0096(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 448 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.028(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1096
_refine_ls_number_parameters     44
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0165
_refine_ls_wR_factor_ref         0.0352
_refine_ls_wR_factor_gt          0.0348
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.121
_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
La1 La 0.76832(2) 0.14190(3) 0.89110(8) 0.01730(10) Uani 1 1 d . . . . .
Cd1 Cd 1.000000 0.000000 0.6457(10) 0.0605(11) Uani 0.373(3) 3 d S T P A .
S1 S 0.666667 0.333333 0.1025(3) 0.0116(4) Uani 1 3 d S T P . .
S2 S 0.51903(13) 0.09685(13) 0.6202(2) 0.0148(2) Uani 0.875(4) 1 d . . P A .
Cl2 Cl 0.51903(13) 0.09685(13) 0.6202(2) 0.0148(2) Uani 0.125(4) 1 d . . P A .
S3 S 0.75079(15) -0.15275(14) 0.8563(3) 0.0258(4) Uani 0.78(9) 1 d . . P A .
Cl3 Cl 0.75079(15) -0.15275(14) 0.8563(3) 0.0258(4) Uani 0.22(9) 1 d . . P A .
Ga1 Ga 0.666667 0.333333 0.47088(17) 0.0117(2) Uani 0.875(4) 3 d S T P A 1
Ga2 Ga 0.7203(13) 0.2498(12) 0.418(2) 0.0117(2) Uani 0.0418(12) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 S2 2.8606(12) . ?
La1 S1 2.9201(9) 1_556 ?
La1 S3 2.9217(12) . ?
La1 S3 2.9572(12) 3_765 ?
La1 S2 2.9672(13) 2_655 ?
La1 S3 3.0310(16) 5_665 ?
La1 S2 3.0469(12) 4_655 ?
La1 Ga2 3.197(13) . ?
La1 Ga2 3.490(13) 1_556 ?
La1 Cd1 3.642(2) . ?
Cd1 S3 2.557(3) . ?
Cd1 S3 2.557(3) 3_765 ?
Cd1 S3 2.557(3) 2_645 ?
Cd1 S3 2.826(4) 6_544 ?
Cd1 S3 2.826(4) 5_664 ?
Cd1 S3 2.826(4) 4_754 ?
Cd1 Cd1 3.03165(10) 4_754 ?
Cd1 Cd1 3.03165(11) 4_755 ?
S1 Ga1 2.234(2) . ?
S1 Ga2 2.267(13) . ?
S1 Ga2 2.267(13) 2_655 ?
S1 Ga2 2.267(13) 3_665 ?
S2 Ga2 2.187(12) 3_665 ?
S2 Ga2 2.222(12) . ?
S2 Ga1 2.2924(13) . ?
S3 Ga2 2.502(11) 6_545 ?
Ga2 Ga2 2.111(19) 3_665 ?
Ga2 Ga2 2.111(19) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 La1 S1 77.12(4) . 1_556 ?
S2 La1 S3 101.54(4) . . ?
S1 La1 S3 148.93(4) 1_556 . ?
S2 La1 S3 139.98(4) . 3_765 ?
S1 La1 S3 119.77(3) 1_556 3_765 ?
S3 La1 S3 81.49(5) . 3_765 ?
S2 La1 S2 77.47(5) . 2_655 ?
S1 La1 S2 75.48(4) 1_556 2_655 ?
S3 La1 S2 135.11(4) . 2_655 ?
S3 La1 S2 73.23(4) 3_765 2_655 ?
S2 La1 S3 142.31(4) . 5_665 ?
S1 La1 S3 84.42(5) 1_556 5_665 ?
S3 La1 S3 78.19(4) . 5_665 ?
S3 La1 S3 77.65(4) 3_765 5_665 ?
S2 La1 S3 129.15(3) 2_655 5_665 ?
S2 La1 S2 73.33(2) . 4_655 ?
S1 La1 S2 79.22(3) 1_556 4_655 ?
S3 La1 S2 70.89(4) . 4_655 ?
S3 La1 S2 141.60(4) 3_765 4_655 ?
S2 La1 S2 144.82(3) 2_655 4_655 ?
S3 La1 S2 71.09(3) 5_665 4_655 ?
S2 La1 Ga2 42.6(2) . . ?
S1 La1 Ga2 89.9(2) 1_556 . ?
S3 La1 Ga2 110.3(2) . . ?
S3 La1 Ga2 98.5(2) 3_765 . ?
S2 La1 Ga2 41.4(2) 2_655 . ?
S3 La1 Ga2 170.3(2) 5_665 . ?
S2 La1 Ga2 115.6(2) 4_655 . ?
S2 La1 Ga2 108.85(19) . 1_556 ?
S1 La1 Ga2 40.20(19) 1_556 1_556 ?
S3 La1 Ga2 116.28(19) . 1_556 ?
S3 La1 Ga2 105.02(19) 3_765 1_556 ?
S2 La1 Ga2 105.91(18) 2_655 1_556 ?
S3 La1 Ga2 44.44(19) 5_665 1_556 ?
S2 La1 Ga2 66.68(18) 4_655 1_556 ?
S2 La1 Cd1 113.59(8) . . ?
S1 La1 Cd1 163.660(19) 1_556 . ?
S3 La1 Cd1 44.18(4) . . ?
S3 La1 Cd1 44.09(4) 3_765 . ?
S2 La1 Cd1 94.32(6) 2_655 . ?
S3 La1 Cd1 92.64(9) 5_665 . ?
S2 La1 Cd1 115.06(4) 4_655 . ?
Ga2 La1 Cd1 90.6(2) . . ?
Ga2 La1 Cd1 136.0(2) 1_556 . ?
S3 Cd1 S3 97.24(16) . 3_765 ?
S3 Cd1 S3 97.24(16) . 2_645 ?
S3 Cd1 S3 97.24(16) 3_765 2_645 ?
S3 Cd1 S3 88.31(3) . 6_544 ?
S3 Cd1 S3 171.6(2) 3_765 6_544 ?
S3 Cd1 S3 88.31(3) 2_645 6_544 ?
S3 Cd1 S3 88.31(3) . 5_664 ?
S3 Cd1 S3 88.31(3) 3_765 5_664 ?
S3 Cd1 S3 171.6(2) 2_645 5_664 ?
S3 Cd1 S3 85.51(14) 6_544 5_664 ?
S3 Cd1 S3 171.6(2) . 4_754 ?
S3 Cd1 S3 88.31(3) 3_765 4_754 ?
S3 Cd1 S3 88.31(3) 2_645 4_754 ?
S3 Cd1 S3 85.51(14) 6_544 4_754 ?
S3 Cd1 S3 85.51(14) 5_664 4_754 ?
S3 Cd1 Cd1 119.95(12) . 4_754 ?
S3 Cd1 Cd1 119.95(12) 3_765 4_754 ?
S3 Cd1 Cd1 119.95(12) 2_645 4_754 ?
S3 Cd1 Cd1 51.62(10) 6_544 4_754 ?
S3 Cd1 Cd1 51.62(10) 5_664 4_754 ?
S3 Cd1 Cd1 51.62(10) 4_754 4_754 ?
S3 Cd1 Cd1 60.05(12) . 4_755 ?
S3 Cd1 Cd1 60.05(12) 3_765 4_755 ?
S3 Cd1 Cd1 60.05(12) 2_645 4_755 ?
S3 Cd1 Cd1 128.38(10) 6_544 4_755 ?
S3 Cd1 Cd1 128.38(10) 5_664 4_755 ?
S3 Cd1 Cd1 128.38(10) 4_754 4_755 ?
Cd1 Cd1 Cd1 180.0 4_754 4_755 ?
S3 Cd1 La1 125.9(2) . 3_765 ?
S3 Cd1 La1 52.77(5) 3_765 3_765 ?
S3 Cd1 La1 53.58(6) 2_645 3_765 ?
S3 Cd1 La1 128.05(5) 6_544 3_765 ?
S3 Cd1 La1 127.32(5) 5_664 3_765 ?
S3 Cd1 La1 62.49(3) 4_754 3_765 ?
Cd1 Cd1 La1 114.11(8) 4_754 3_765 ?
Cd1 Cd1 La1 65.89(8) 4_755 3_765 ?
S3 Cd1 La1 53.58(6) . 2_645 ?
S3 Cd1 La1 125.9(2) 3_765 2_645 ?
S3 Cd1 La1 52.77(5) 2_645 2_645 ?
S3 Cd1 La1 62.49(3) 6_544 2_645 ?
S3 Cd1 La1 128.05(5) 5_664 2_645 ?
S3 Cd1 La1 127.32(5) 4_754 2_645 ?
Cd1 Cd1 La1 114.11(8) 4_754 2_645 ?
Cd1 Cd1 La1 65.89(8) 4_755 2_645 ?
La1 Cd1 La1 104.46(10) 3_765 2_645 ?
S3 Cd1 La1 52.77(5) . . ?
S3 Cd1 La1 53.58(5) 3_765 . ?
S3 Cd1 La1 125.9(2) 2_645 . ?
S3 Cd1 La1 127.32(5) 6_544 . ?
S3 Cd1 La1 62.49(3) 5_664 . ?
S3 Cd1 La1 128.05(5) 4_754 . ?
Cd1 Cd1 La1 114.11(8) 4_754 . ?
Cd1 Cd1 La1 65.89(8) 4_755 . ?
La1 Cd1 La1 104.46(10) 3_765 . ?
La1 Cd1 La1 104.46(10) 2_645 . ?
Ga1 S1 Ga2 32.5(3) . 2_655 ?
Ga2 S1 Ga2 55.5(5) . 2_655 ?
Ga1 S1 Ga2 32.5(3) . 3_665 ?
Ga2 S1 Ga2 55.5(5) . 3_665 ?
Ga2 S1 Ga2 55.5(5) 2_655 3_665 ?
Ga1 S1 La1 116.04(4) . 1_554 ?
Ga1 S1 La1 116.04(4) . 3_664 ?
Ga2 S1 La1 129.2(3) . 3_664 ?
Ga2 S1 La1 126.2(3) 2_655 3_664 ?
Ga2 S1 La1 83.6(3) 3_665 3_664 ?
La1 S1 La1 102.18(4) 1_554 3_664 ?
Ga1 S1 La1 116.04(4) . 2_654 ?
La1 S1 La1 102.18(4) 1_554 2_654 ?
La1 S1 La1 102.18(4) 3_664 2_654 ?
Ga2 S2 Ga2 57.2(6) 3_665 . ?
Ga2 S2 La1 121.6(3) 3_665 . ?
Ga2 S2 La1 76.8(3) . . ?
Ga1 S2 La1 89.73(4) . . ?
Ga2 S2 La1 74.9(3) 3_665 3_665 ?
Ga2 S2 La1 118.7(3) . 3_665 ?
Ga1 S2 La1 87.12(4) . 3_665 ?
La1 S2 La1 102.47(4) . 3_665 ?
Ga1 S2 La1 121.42(5) . 4_654 ?
La1 S2 La1 144.15(4) . 4_654 ?
La1 S2 La1 96.85(3) 3_665 4_654 ?
Ga2 S3 Cd1 156.4(3) 6_545 . ?
Cd1 S3 Cd1 68.34(4) . 4_755 ?
Ga2 S3 La1 89.3(3) 6_545 . ?
Cd1 S3 La1 83.05(4) . . ?
Cd1 S3 La1 79.23(3) 4_755 . ?
Ga2 S3 La1 110.8(3) 6_545 2_645 ?
Cd1 S3 La1 82.34(4) . 2_645 ?
Cd1 S3 La1 78.63(3) 4_755 2_645 ?
La1 S3 La1 156.76(5) . 2_645 ?
Cd1 S3 La1 81.51(12) . 6_544 ?
Cd1 S3 La1 149.85(11) 4_755 6_544 ?
La1 S3 La1 98.18(4) . 6_544 ?
La1 S3 La1 97.41(4) 2_645 6_544 ?
S1 Ga1 S2 113.27(4) . 2_655 ?
S1 Ga1 S2 113.27(4) . 3_665 ?
S2 Ga1 S2 105.42(4) 2_655 3_665 ?
S1 Ga1 S2 113.27(4) . . ?
S2 Ga1 S2 105.42(4) 2_655 . ?
S2 Ga1 S2 105.42(4) 3_665 . ?
Ga2 Ga2 Ga2 59.999(2) 3_665 2_655 ?
Ga2 Ga2 S2 111.1(4) 3_665 2_655 ?
Ga2 Ga2 S2 62.2(5) 2_655 2_655 ?
Ga2 Ga2 S2 60.6(5) 3_665 . ?
Ga2 Ga2 S2 109.7(5) 2_655 . ?
S2 Ga2 S2 111.6(6) 2_655 . ?
Ga2 Ga2 S1 62.3(2) 3_665 . ?
Ga2 Ga2 S1 62.3(2) 2_655 . ?
S2 Ga2 S1 116.1(5) 2_655 . ?
S2 Ga2 S1 114.7(5) . . ?
S2 Ga2 S3 94.9(4) 2_655 5_664 ?
S2 Ga2 S3 103.2(4) . 5_664 ?
S1 Ga2 S3 113.9(5) . 5_664 ?
Ga2 Ga2 La1 111.1(3) 3_665 . ?
Ga2 Ga2 La1 113.6(3) 2_655 . ?
S2 Ga2 La1 63.7(3) 2_655 . ?
S2 Ga2 La1 60.6(3) . . ?
S1 Ga2 La1 173.1(5) . . ?
S3 Ga2 La1 72.8(3) 5_664 . ?
S2 Ga2 La1 124.7(4) 2_655 1_554 ?
S2 Ga2 La1 120.7(4) . 1_554 ?
S1 Ga2 La1 56.2(3) . 1_554 ?
S3 Ga2 La1 58.0(3) 5_664 1_554 ?
La1 Ga2 La1 130.1(3) . 1_554 ?

_refine_diff_density_max         0.945
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.142



