# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_GA1348_La6TiSi2S14
_database_code_depnum_ccdc_archive 'CCDC 2089782'
loop_
_audit_author_name
_audit_author_address
'Kirill Kovnir'
;Iowa State University
United States of America
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2021-10-18 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            'La6 S14 Si2 Ti0.62'
_chemical_formula_weight         1368.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Ti Ti 0.2776 0.4457 '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                   10.297(5)
_cell_length_b                   10.297(5)
_cell_length_c                   5.772(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     529.9(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9417
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      32.99

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.287
_exptl_crystal_F_000             608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    13.515
_shelx_estimated_absorpt_T_min   0.614
_shelx_estimated_absorpt_T_max   0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX III CMOS area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12316
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.958
_diffrn_reflns_theta_max         32.990
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1339
_reflns_number_gt                1271
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_max     1.000
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_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          
;
 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)+(0.0103P)²+0.2721P] 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       0.0026(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   0.03(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1339
_refine_ls_number_parameters     43
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0153
_refine_ls_wR_factor_ref         0.0283
_refine_ls_wR_factor_gt          0.0278
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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 0.64300(2) 0.76706(2) 0.2345(10) 0.00748(6) Uani 1 1 d . . . . .
Ti1 Ti 0.000000 0.000000 0.000000 0.0035(9) Uani 0.312(5) 3 d S T P . .
Si1 Si 0.333333 0.666667 0.6519(11) 0.0017(3) Uani 1 3 d S T P . .
S1 S 0.41053(10) 0.52387(10) 0.5108(11) 0.00657(16) Uani 1 1 d . . . . .
S2 S 0.333333 0.666667 1.0176(11) 0.0082(3) Uani 1 3 d S T P . .
S3 S 0.8464(9) 1.0805(3) 0.2489(17) 0.0065(3) Uani 0.64(3) 1 d . . P . .
S33 S 0.0915(9) 0.2663(15) 0.744(3) 0.0065(3) Uani 0.36(3) 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 S3 2.837(2) . ?
La1 S3 2.854(4) 2_765 ?
La1 S33 2.901(8) 6_664 ?
La1 S33 2.922(4) 4_664 ?
La1 S1 2.9241(14) . ?
La1 S33 2.947(14) 2_664 ?
La1 S3 3.015(7) 6_654 ?
La1 S1 3.0214(14) 2_665 ?
La1 S1 3.0483(14) 4_664 ?
La1 S33 3.053(14) 2_665 ?
La1 S2 3.0832(14) 1_554 ?
La1 S3 3.170(8) 6_655 ?
Ti1 S3 2.562(9) 2_655 ?
Ti1 S3 2.562(9) 3_565 ?
Ti1 S3 2.562(9) 1_445 ?
Ti1 S3 2.569(10) 5_454 ?
Ti1 S3 2.569(10) 6_544 ?
Ti1 S3 2.570(10) 4_664 ?
Ti1 S33 2.794(14) 5_554 ?
Ti1 S33 2.794(14) 4_554 ?
Ti1 S33 2.794(14) 6_554 ?
Ti1 S33 2.830(13) 2_554 ?
Ti1 S33 2.830(13) 1_554 ?
Ti1 S33 2.830(13) 3_554 ?
Si1 S2 2.111(2) . ?
Si1 S1 2.1506(14) 3_565 ?
Si1 S1 2.1506(14) 2_665 ?
Si1 S1 2.1506(14) . ?
S3 S33 0.293(5) 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
S3 La1 S3 80.4(4) . 2_765 ?
S3 La1 S33 5.72(9) . 6_664 ?
S3 La1 S33 86.1(4) 2_765 6_664 ?
S3 La1 S33 86.1(5) . 4_664 ?
S3 La1 S33 5.66(11) 2_765 4_664 ?
S33 La1 S33 91.8(5) 6_664 4_664 ?
S3 La1 S1 141.33(15) . . ?
S3 La1 S1 111.81(16) 2_765 . ?
S33 La1 S1 139.2(3) 6_664 . ?
S33 La1 S1 107.6(3) 4_664 . ?
S3 La1 S33 79.5(3) . 2_664 ?
S3 La1 S33 79.2(3) 2_765 2_664 ?
S33 La1 S33 80.1(3) 6_664 2_664 ?
S33 La1 S33 79.7(4) 4_664 2_664 ?
S1 La1 S33 137.6(2) . 2_664 ?
S3 La1 S3 75.4(2) . 6_654 ?
S3 La1 S3 75.16(17) 2_765 6_654 ?
S33 La1 S3 76.3(4) 6_664 6_654 ?
S33 La1 S3 76.0(3) 4_664 6_654 ?
S1 La1 S3 142.37(19) . 6_654 ?
S33 La1 S3 5.48(15) 2_664 6_654 ?
S3 La1 S1 76.56(18) . 2_665 ?
S3 La1 S1 139.30(18) 2_765 2_665 ?
S33 La1 S1 72.1(2) 6_664 2_665 ?
S33 La1 S1 142.6(3) 4_664 2_665 ?
S1 La1 S1 70.87(4) . 2_665 ?
S33 La1 S1 127.69(15) 2_664 2_665 ?
S3 La1 S1 128.86(4) 6_654 2_665 ?
S3 La1 S1 142.96(17) . 4_664 ?
S3 La1 S1 72.46(19) 2_765 4_664 ?
S33 La1 S1 146.6(3) 6_664 4_664 ?
S33 La1 S1 67.2(3) 4_664 4_664 ?
S1 La1 S1 73.80(3) . 4_664 ?
S33 La1 S1 71.09(10) 2_664 4_664 ?
S3 La1 S1 73.61(13) 6_654 4_664 ?
S1 La1 S1 139.80(2) 2_665 4_664 ?
S3 La1 S33 76.7(3) . 2_665 ?
S3 La1 S33 76.4(4) 2_765 2_665 ?
S33 La1 S33 78.3(3) 6_664 2_665 ?
S33 La1 S33 78.0(3) 4_664 2_665 ?
S1 La1 S33 71.4(2) . 2_665 ?
S33 La1 S33 148.3(5) 2_664 2_665 ?
S3 La1 S33 142.8(4) 6_654 2_665 ?
S1 La1 S33 65.9(2) 2_665 2_665 ?
S1 La1 S33 119.19(8) 4_664 2_665 ?
S3 La1 S2 116.4(2) . 1_554 ?
S3 La1 S2 151.26(18) 2_765 1_554 ?
S33 La1 S2 111.0(2) 6_664 1_554 ?
S33 La1 S2 147.1(3) 4_664 1_554 ?
S1 La1 S2 70.60(4) . 1_554 ?
S33 La1 S2 81.2(3) 2_664 1_554 ?
S3 La1 S2 86.38(17) 6_654 1_554 ?
S1 La1 S2 69.36(4) 2_665 1_554 ?
S1 La1 S2 81.38(2) 4_664 1_554 ?
S33 La1 S2 128.4(3) 2_665 1_554 ?
S3 La1 S3 73.0(2) . 6_655 ?
S3 La1 S3 72.75(19) 2_765 6_655 ?
S33 La1 S3 75.0(3) 6_664 6_655 ?
S33 La1 S3 74.7(3) 4_664 6_655 ?
S1 La1 S3 76.12(17) . 6_655 ?
S33 La1 S3 143.3(4) 2_664 6_655 ?
S3 La1 S3 137.9(3) 6_654 6_655 ?
S1 La1 S3 68.63(8) 2_665 6_655 ?
S1 La1 S3 120.17(7) 4_664 6_655 ?
S33 La1 S3 4.95(16) 2_665 6_655 ?
S2 La1 S3 132.78(14) 1_554 6_655 ?
S3 Ti1 S3 91.6(3) 2_655 3_565 ?
S3 Ti1 S3 91.6(3) 2_655 1_445 ?
S3 Ti1 S3 91.6(3) 3_565 1_445 ?
S3 Ti1 S3 179.8(4) 2_655 5_454 ?
S3 Ti1 S3 88.53(18) 3_565 5_454 ?
S3 Ti1 S3 88.53(18) 1_445 5_454 ?
S3 Ti1 S3 88.53(18) 2_655 6_544 ?
S3 Ti1 S3 179.8(4) 3_565 6_544 ?
S3 Ti1 S3 88.53(18) 1_445 6_544 ?
S3 Ti1 S3 91.3(3) 5_454 6_544 ?
S3 Ti1 S3 88.53(18) 2_655 4_664 ?
S3 Ti1 S3 88.53(18) 3_565 4_664 ?
S3 Ti1 S3 179.8(4) 1_445 4_664 ?
S3 Ti1 S3 91.3(3) 5_454 4_664 ?
S3 Ti1 S3 91.3(3) 6_544 4_664 ?
S3 Ti1 S33 94.3(2) 2_655 5_554 ?
S3 Ti1 S33 3.8(4) 3_565 5_554 ?
S3 Ti1 S33 94.3(3) 1_445 5_554 ?
S3 Ti1 S33 85.8(3) 5_454 5_554 ?
S3 Ti1 S33 175.9(3) 6_544 5_554 ?
S3 Ti1 S33 85.9(3) 4_664 5_554 ?
S3 Ti1 S33 3.8(4) 2_655 4_554 ?
S3 Ti1 S33 94.3(3) 3_565 4_554 ?
S3 Ti1 S33 94.3(2) 1_445 4_554 ?
S3 Ti1 S33 175.9(2) 5_454 4_554 ?
S3 Ti1 S33 85.9(3) 6_544 4_554 ?
S3 Ti1 S33 85.8(3) 4_664 4_554 ?
S33 Ti1 S33 96.8(4) 5_554 4_554 ?
S3 Ti1 S33 94.3(3) 2_655 6_554 ?
S3 Ti1 S33 94.3(2) 3_565 6_554 ?
S3 Ti1 S33 3.8(4) 1_445 6_554 ?
S3 Ti1 S33 85.9(3) 5_454 6_554 ?
S3 Ti1 S33 85.8(3) 6_544 6_554 ?
S3 Ti1 S33 175.9(3) 4_664 6_554 ?
S33 Ti1 S33 96.8(4) 5_554 6_554 ?
S33 Ti1 S33 96.8(4) 4_554 6_554 ?
S3 Ti1 S33 86.5(3) 2_655 2_554 ?
S3 Ti1 S33 177.4(3) 3_565 2_554 ?
S3 Ti1 S33 86.6(4) 1_445 2_554 ?
S3 Ti1 S33 93.3(2) 5_454 2_554 ?
S3 Ti1 S33 2.9(4) 6_544 2_554 ?
S3 Ti1 S33 93.3(3) 4_664 2_554 ?
S33 Ti1 S33 178.8(5) 5_554 2_554 ?
S33 Ti1 S33 83.97(18) 4_554 2_554 ?
S33 Ti1 S33 83.97(18) 6_554 2_554 ?
S3 Ti1 S33 177.4(3) 2_655 1_554 ?
S3 Ti1 S33 86.6(4) 3_565 1_554 ?
S3 Ti1 S33 86.5(3) 1_445 1_554 ?
S3 Ti1 S33 2.9(4) 5_454 1_554 ?
S3 Ti1 S33 93.3(3) 6_544 1_554 ?
S3 Ti1 S33 93.3(2) 4_664 1_554 ?
S33 Ti1 S33 83.97(18) 5_554 1_554 ?
S33 Ti1 S33 178.8(5) 4_554 1_554 ?
S33 Ti1 S33 83.97(18) 6_554 1_554 ?
S33 Ti1 S33 95.2(4) 2_554 1_554 ?
S3 Ti1 S33 86.6(4) 2_655 3_554 ?
S3 Ti1 S33 86.5(3) 3_565 3_554 ?
S3 Ti1 S33 177.4(3) 1_445 3_554 ?
S3 Ti1 S33 93.3(3) 5_454 3_554 ?
S3 Ti1 S33 93.3(2) 6_544 3_554 ?
S3 Ti1 S33 2.9(4) 4_664 3_554 ?
S33 Ti1 S33 83.97(18) 5_554 3_554 ?
S33 Ti1 S33 83.97(18) 4_554 3_554 ?
S33 Ti1 S33 178.8(5) 6_554 3_554 ?
S33 Ti1 S33 95.2(4) 2_554 3_554 ?
S33 Ti1 S33 95.2(4) 1_554 3_554 ?
S2 Si1 S1 112.24(5) . 3_565 ?
S2 Si1 S1 112.24(5) . 2_665 ?
S1 Si1 S1 106.57(5) 3_565 2_665 ?
S2 Si1 S1 112.24(5) . . ?
S1 Si1 S1 106.57(5) 3_565 . ?
S1 Si1 S1 106.57(5) 2_665 . ?
Si1 S1 La1 92.58(4) . . ?
Si1 S1 La1 89.95(4) . 3_565 ?
La1 S1 La1 110.33(4) . 3_565 ?
Si1 S1 La1 124.37(5) . 4_665 ?
La1 S1 La1 137.81(3) . 4_665 ?
La1 S1 La1 91.11(3) 3_565 4_665 ?
Si1 S2 La1 113.96(3) . 2_666 ?
Si1 S2 La1 113.95(3) . 3_566 ?
La1 S2 La1 104.64(4) 2_666 3_566 ?
Si1 S2 La1 113.95(3) . 1_556 ?
La1 S2 La1 104.64(4) 2_666 1_556 ?
La1 S2 La1 104.64(4) 3_566 1_556 ?
S33 S3 Ti1 140(4) 6_664 1_665 ?
S33 S3 Ti1 151(4) 6_664 4_665 ?
Ti1 S3 Ti1 68.4(3) 1_665 4_665 ?
S33 S3 La1 99.6(17) 6_664 . ?
Ti1 S3 La1 80.76(15) 1_665 . ?
Ti1 S3 La1 82.69(17) 4_665 . ?
S33 S3 La1 100.5(13) 6_664 3_675 ?
Ti1 S3 La1 80.4(2) 1_665 3_675 ?
Ti1 S3 La1 82.4(2) 4_665 3_675 ?
La1 S3 La1 159.3(4) . 3_675 ?
S33 S3 La1 74(4) 6_664 5_565 ?
Ti1 S3 La1 145.7(4) 1_665 5_565 ?
Ti1 S3 La1 77.3(2) 4_665 5_565 ?
La1 S3 La1 95.48(15) . 5_565 ?
La1 S3 La1 95.13(16) 3_675 5_565 ?
S33 S3 La1 64(4) 6_664 5_564 ?
Ti1 S3 La1 76.4(2) 1_665 5_564 ?
Ti1 S3 La1 144.9(3) 4_665 5_564 ?
La1 S3 La1 92.16(19) . 5_564 ?
La1 S3 La1 91.85(14) 3_675 5_564 ?
La1 S3 La1 137.9(3) 5_565 5_564 ?
Ti1 S33 Ti1 61.7(3) 4 1_556 ?
Ti1 S33 La1 75.9(3) 4 5_455 ?
Ti1 S33 La1 77.2(3) 1_556 5_455 ?
Ti1 S33 La1 75.6(2) 4 4_665 ?
Ti1 S33 La1 76.9(2) 1_556 4_665 ?
La1 S33 La1 148.1(5) 5_455 4_665 ?
Ti1 S33 La1 136.4(5) 4 3_566 ?
Ti1 S33 La1 74.7(3) 1_556 3_566 ?
La1 S33 La1 95.6(3) 5_455 3_566 ?
La1 S33 La1 95.2(3) 4_665 3_566 ?
Ti1 S33 La1 75.3(3) 4 3_565 ?
Ti1 S33 La1 137.0(5) 1_556 3_565 ?
La1 S33 La1 93.4(3) 5_455 3_565 ?
La1 S33 La1 93.0(3) 4_665 3_565 ?
La1 S33 La1 148.3(5) 3_566 3_565 ?

_refine_diff_density_max         0.930
_refine_diff_density_min         -1.291
_refine_diff_density_rms         0.147

####################################################################### 
# 
# 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_GA1580_La6CoSi2S14
_database_code_depnum_ccdc_archive 'CCDC 2089784'
loop_
_audit_author_name
_audit_author_address
'Kirill Kovnir'
;Iowa State University
United States of America
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2021-10-18 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            'Co La6 S14 Si2'
_chemical_formula_weight         1397.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 '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           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                   10.3141(11)
_cell_length_b                   10.3141(11)
_cell_length_c                   5.7313(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     528.02(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      33.07

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.395
_exptl_crystal_F_000             621
_exptl_transmission_factor_min   0.619
_exptl_transmission_factor_max   0.747
_exptl_crystal_size_max          0.077
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    14.105
_shelx_estimated_absorpt_T_min   0.410
_shelx_estimated_absorpt_T_max   0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX III CMOS area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14473
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.280
_diffrn_reflns_theta_max         33.031
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1337
_reflns_number_gt                1304
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.842
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.997

_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 2018/2 (Sheldrick, 2018)'
_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)+(0.0075P)²+0.0948P] 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       0.0037(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 570 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1337
_refine_ls_number_parameters     38
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0124
_refine_ls_R_factor_gt           0.0113
_refine_ls_wR_factor_ref         0.0245
_refine_ls_wR_factor_gt          0.0243
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_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 0.23316(2) 0.35681(2) 0.2598(5) 0.00393(4) Uani 1 1 d . . . . .
Si1 Si 0.333333 0.666667 -0.1566(6) 0.0030(2) Uani 1 3 d S T P . .
Co1 Co 0.000000 0.000000 0.000000 0.0073(3) Uani 0.504(3) 3 d S T P . .
S1 S 0.47538(8) 0.58966(8) -0.0182(5) 0.00422(12) Uani 1 1 d . . . . .
S2 S 0.333333 0.666667 -0.5221(6) 0.0046(2) Uani 1 3 d S T P . .
S3 S -0.08280(7) 0.15896(7) 0.2477(5) 0.00715(11) 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
La1 S3 2.8528(7) . ?
La1 S3 2.8725(7) 3 ?
La1 S1 2.9235(8) . ?
La1 S3 2.9842(12) 5 ?
La1 S1 3.0262(8) 3_565 ?
La1 S1 3.0499(8) 4_665 ?
La1 S2 3.0891(6) 1_556 ?
La1 S3 3.1145(12) 5_554 ?
La1 Co1 3.5174(12) 4 ?
La1 Co1 3.5628(13) . ?
Si1 S2 2.0943(18) . ?
Si1 S1 2.1380(9) 2_665 ?
Si1 S1 2.1380(9) 3_565 ?
Si1 S1 2.1380(9) . ?
Co1 S3 2.6139(18) 3 ?
Co1 S3 2.6139(18) 2 ?
Co1 S3 2.6139(18) . ?
Co1 S3 2.6284(18) 6_554 ?
Co1 S3 2.6284(18) 4_554 ?
Co1 S3 2.6284(18) 5_554 ?
Co1 Co1 2.8656(5) 4 ?
Co1 Co1 2.8656(5) 4_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 La1 S3 83.21(3) . 3 ?
S3 La1 S1 140.87(3) . . ?
S3 La1 S1 111.16(2) 3 . ?
S3 La1 S3 76.36(2) . 5 ?
S3 La1 S3 76.07(2) 3 5 ?
S1 La1 S3 141.37(2) . 5 ?
S3 La1 S1 75.63(2) . 3_565 ?
S3 La1 S1 140.41(3) 3 3_565 ?
S1 La1 S1 70.58(3) . 3_565 ?
S3 La1 S1 128.61(2) 5 3_565 ?
S3 La1 S1 144.06(2) . 4_665 ?
S3 La1 S1 71.07(2) 3 4_665 ?
S1 La1 S1 73.654(15) . 4_665 ?
S3 La1 S1 73.41(2) 5 4_665 ?
S1 La1 S1 139.522(18) 3_565 4_665 ?
S3 La1 S2 114.926(17) . 1_556 ?
S3 La1 S2 150.32(3) 3 1_556 ?
S1 La1 S2 70.38(2) . 1_556 ?
S3 La1 S2 85.34(3) 5 1_556 ?
S1 La1 S2 69.08(2) 3_565 1_556 ?
S1 La1 S2 81.619(17) 4_665 1_556 ?
S3 La1 S3 74.30(2) . 5_554 ?
S3 La1 S3 74.03(2) 3 5_554 ?
S1 La1 S3 75.27(2) . 5_554 ?
S3 La1 S3 140.02(3) 5 5_554 ?
S1 La1 S3 68.24(2) 3_565 5_554 ?
S1 La1 S3 119.630(19) 4_665 5_554 ?
S2 La1 S3 131.84(3) 1_556 5_554 ?
S3 La1 Co1 47.33(2) . 4 ?
S3 La1 Co1 47.26(2) 3 4 ?
S1 La1 Co1 158.30(3) . 4 ?
S3 La1 Co1 46.52(5) 5 4 ?
S1 La1 Co1 122.95(2) 3_565 4 ?
S1 La1 Co1 97.03(3) 4_665 4 ?
S2 La1 Co1 128.61(5) 1_556 4 ?
S3 La1 Co1 93.50(5) 5_554 4 ?
S3 La1 Co1 46.47(2) . . ?
S3 La1 Co1 46.41(2) 3 . ?
S1 La1 Co1 118.63(4) . . ?
S3 La1 Co1 94.26(4) 5 . ?
S1 La1 Co1 96.52(3) 3_565 . ?
S1 La1 Co1 117.162(19) 4_665 . ?
S2 La1 Co1 160.335(6) 1_556 . ?
S3 La1 Co1 45.75(4) 5_554 . ?
Co1 La1 Co1 47.744(9) 4 . ?
S2 Si1 S1 111.79(4) . 2_665 ?
S2 Si1 S1 111.79(4) . 3_565 ?
S1 Si1 S1 107.06(4) 2_665 3_565 ?
S2 Si1 S1 111.79(4) . . ?
S1 Si1 S1 107.05(4) 2_665 . ?
S1 Si1 S1 107.05(4) 3_565 . ?
S3 Co1 S3 93.30(8) 3 2 ?
S3 Co1 S3 93.30(8) 3 . ?
S3 Co1 S3 93.30(8) 2 . ?
S3 Co1 S3 179.51(11) 3 6_554 ?
S3 Co1 S3 87.031(13) 2 6_554 ?
S3 Co1 S3 87.031(13) . 6_554 ?
S3 Co1 S3 87.031(13) 3 4_554 ?
S3 Co1 S3 87.031(14) 2 4_554 ?
S3 Co1 S3 179.51(11) . 4_554 ?
S3 Co1 S3 92.63(8) 6_554 4_554 ?
S3 Co1 S3 87.031(13) 3 5_554 ?
S3 Co1 S3 179.51(11) 2 5_554 ?
S3 Co1 S3 87.032(13) . 5_554 ?
S3 Co1 S3 92.63(8) 6_554 5_554 ?
S3 Co1 S3 92.63(8) 4_554 5_554 ?
S3 Co1 Co1 57.11(6) 3 4 ?
S3 Co1 Co1 57.11(6) 2 4 ?
S3 Co1 Co1 57.11(6) . 4 ?
S3 Co1 Co1 123.38(6) 6_554 4 ?
S3 Co1 Co1 123.38(6) 4_554 4 ?
S3 Co1 Co1 123.38(6) 5_554 4 ?
S3 Co1 Co1 122.89(6) 3 4_554 ?
S3 Co1 Co1 122.89(6) 2 4_554 ?
S3 Co1 Co1 122.89(6) . 4_554 ?
S3 Co1 Co1 56.62(6) 6_554 4_554 ?
S3 Co1 Co1 56.62(6) 4_554 4_554 ?
S3 Co1 Co1 56.62(6) 5_554 4_554 ?
Co1 Co1 Co1 180.0 4 4_554 ?
S3 Co1 La1 126.574(19) 3 4_554 ?
S3 Co1 La1 55.94(3) 2 4_554 ?
S3 Co1 La1 127.01(2) . 4_554 ?
S3 Co1 La1 53.38(3) 6_554 4_554 ?
S3 Co1 La1 52.94(3) 4_554 4_554 ?
S3 Co1 La1 123.58(10) 5_554 4_554 ?
Co1 Co1 La1 113.04(4) 4 4_554 ?
Co1 Co1 La1 66.96(4) 4_554 4_554 ?
S3 Co1 La1 55.94(3) 3 5_554 ?
S3 Co1 La1 127.01(2) 2 5_554 ?
S3 Co1 La1 126.574(19) . 5_554 ?
S3 Co1 La1 123.58(10) 6_554 5_554 ?
S3 Co1 La1 53.38(3) 4_554 5_554 ?
S3 Co1 La1 52.94(3) 5_554 5_554 ?
Co1 Co1 La1 113.04(4) 4 5_554 ?
Co1 Co1 La1 66.96(4) 4_554 5_554 ?
La1 Co1 La1 105.67(5) 4_554 5_554 ?
S3 Co1 La1 127.01(2) 3 6_554 ?
S3 Co1 La1 126.573(19) 2 6_554 ?
S3 Co1 La1 55.94(3) . 6_554 ?
S3 Co1 La1 52.94(3) 6_554 6_554 ?
S3 Co1 La1 123.58(10) 4_554 6_554 ?
S3 Co1 La1 53.38(3) 5_554 6_554 ?
Co1 Co1 La1 113.04(4) 4 6_554 ?
Co1 Co1 La1 66.96(4) 4_554 6_554 ?
La1 Co1 La1 105.67(5) 4_554 6_554 ?
La1 Co1 La1 105.67(5) 5_554 6_554 ?
S3 Co1 La1 122.40(10) 3 2 ?
S3 Co1 La1 52.31(3) 2 2 ?
S3 Co1 La1 52.75(3) . 2 ?
S3 Co1 La1 58.08(3) 6_554 2 ?
S3 Co1 La1 127.317(19) 4_554 2 ?
S3 Co1 La1 127.751(18) 5_554 2 ?
Co1 Co1 La1 65.30(4) 4 2 ?
Co1 Co1 La1 114.70(4) 4_554 2 ?
La1 Co1 La1 75.260(5) 4_554 2 ?
La1 Co1 La1 178.34(9) 5_554 2 ?
La1 Co1 La1 75.260(5) 6_554 2 ?
Si1 S1 La1 92.55(3) . . ?
Si1 S1 La1 89.76(3) . 2_665 ?
La1 S1 La1 110.62(3) . 2_665 ?
Si1 S1 La1 125.05(4) . 4_664 ?
La1 S1 La1 137.41(3) . 4_664 ?
La1 S1 La1 90.71(2) 2_665 4_664 ?
Si1 S2 La1 113.88(2) . 3_564 ?
Si1 S2 La1 113.88(2) . 1_554 ?
La1 S2 La1 104.73(3) 3_564 1_554 ?
Si1 S2 La1 113.88(2) . 2_664 ?
La1 S2 La1 104.73(3) 3_564 2_664 ?
La1 S2 La1 104.73(3) 1_554 2_664 ?
Co1 S3 Co1 66.27(2) . 4 ?
Co1 S3 La1 81.22(2) . . ?
Co1 S3 La1 79.73(2) 4 . ?
Co1 S3 La1 80.84(2) . 2 ?
Co1 S3 La1 79.36(2) 4 2 ?
La1 S3 La1 156.60(3) . 2 ?
Co1 S3 La1 77.54(6) . 6_554 ?
Co1 S3 La1 143.81(6) 4 6_554 ?
La1 S3 La1 95.54(3) . 6_554 ?
La1 S3 La1 95.13(3) 2 6_554 ?
Co1 S3 La1 142.44(6) . 6 ?
Co1 S3 La1 76.17(6) 4 6 ?
La1 S3 La1 92.74(3) . 6 ?
La1 S3 La1 92.36(3) 2 6 ?
La1 S3 La1 140.02(3) 6_554 6 ?

_refine_diff_density_max         0.711
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.116

####################################################################### 
# 
# 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_GA1624_La6Au2Sn2S14
_database_code_depnum_ccdc_archive 'CCDC 2089785'
loop_
_audit_author_name
_audit_author_address
'Kirill Kovnir'
;Iowa State University
United States of America
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2021-10-18 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            'Au0.97 La3 S7 Sn'
_chemical_formula_weight         949.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Au Au -2.0133 8.8022 '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'
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           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                   10.4001(19)
_cell_length_b                   10.4001(19)
_cell_length_c                   6.0178(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     563.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      33.25

_exptl_crystal_description       block
_exptl_crystal_colour            gold
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.597
_exptl_crystal_F_000             818
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    27.056
_shelx_estimated_absorpt_T_min   0.243
_shelx_estimated_absorpt_T_max   0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX III CMOS area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13175
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.919
_diffrn_reflns_theta_max         33.157
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             1436
_reflns_number_gt                1392
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.841
_reflns_Friedel_fraction_max     0.985
_reflns_Friedel_fraction_full    0.977

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_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          
;
 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)] 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       0.00063(9)
_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   0.020(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1436
_refine_ls_number_parameters     39
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0161
_refine_ls_wR_factor_ref         0.0246
_refine_ls_wR_factor_gt          0.0244
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
Au1 Au 0.000000 0.000000 0.000000 0.00432(8) Uani 0.9639(14) 3 d S T P . .
La1 La 0.64230(2) 0.77331(2) 0.03088(7) 0.00367(6) Uani 1 1 d . . . . .
Sn1 Sn 0.333333 0.666667 -0.39104(11) 0.00397(10) Uani 1 3 d S T P . .
S1 S 0.42292(14) 0.51641(13) -0.22529(18) 0.0048(2) Uani 1 1 d . . . . .
S2 S 0.333333 0.666667 -0.7806(3) 0.0054(4) Uani 1 3 d S T P . .
S3 S 0.90072(10) 0.73326(11) 0.0136(2) 0.00518(18) 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
Au1 S3 2.4298(11) 2_655 ?
Au1 S3 2.4298(11) 1_445 ?
Au1 S3 2.4298(11) 3_565 ?
Au1 Au1 3.0089(7) 4_554 ?
Au1 Au1 3.0089(7) 4 ?
Au1 La1 3.2652(6) 1_445 ?
Au1 La1 3.2652(6) 3_565 ?
Au1 La1 3.2652(6) 2_655 ?
La1 S3 2.9201(11) . ?
La1 S1 2.9367(13) . ?
La1 S3 2.9514(11) 3_675 ?
La1 S3 3.0215(14) 5_565 ?
La1 S2 3.0461(9) 1_556 ?
La1 S1 3.0507(13) 2_665 ?
La1 S1 3.1062(13) 4_665 ?
La1 S3 3.2222(14) 5_564 ?
Sn1 S2 2.344(2) . ?
Sn1 S1 2.4002(13) 2_665 ?
Sn1 S1 2.4002(13) 3_565 ?
Sn1 S1 2.4002(13) . ?

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 Au1 S3 119.888(4) 2_655 1_445 ?
S3 Au1 S3 119.888(3) 2_655 3_565 ?
S3 Au1 S3 119.888(4) 1_445 3_565 ?
S3 Au1 Au1 91.93(3) 2_655 4_554 ?
S3 Au1 Au1 91.93(3) 1_445 4_554 ?
S3 Au1 Au1 91.93(3) 3_565 4_554 ?
S3 Au1 Au1 88.07(3) 2_655 4 ?
S3 Au1 Au1 88.07(3) 1_445 4 ?
S3 Au1 Au1 88.07(3) 3_565 4 ?
Au1 Au1 Au1 180.0 4_554 4 ?
S3 Au1 La1 174.80(3) 2_655 1_445 ?
S3 Au1 La1 59.56(2) 1_445 1_445 ?
S3 Au1 La1 60.33(2) 3_565 1_445 ?
Au1 Au1 La1 93.263(8) 4_554 1_445 ?
Au1 Au1 La1 86.737(8) 4 1_445 ?
S3 Au1 La1 60.33(2) 2_655 3_565 ?
S3 Au1 La1 174.80(3) 1_445 3_565 ?
S3 Au1 La1 59.56(2) 3_565 3_565 ?
Au1 Au1 La1 93.263(8) 4_554 3_565 ?
Au1 Au1 La1 86.737(8) 4 3_565 ?
La1 Au1 La1 119.679(2) 1_445 3_565 ?
S3 Au1 La1 59.56(2) 2_655 2_655 ?
S3 Au1 La1 60.33(2) 1_445 2_655 ?
S3 Au1 La1 174.80(3) 3_565 2_655 ?
Au1 Au1 La1 93.263(8) 4_554 2_655 ?
Au1 Au1 La1 86.737(8) 4 2_655 ?
La1 Au1 La1 119.679(2) 1_445 2_655 ?
La1 Au1 La1 119.679(2) 3_565 2_655 ?
S3 La1 S1 101.73(3) . . ?
S3 La1 S3 91.51(4) . 3_675 ?
S1 La1 S3 142.76(3) . 3_675 ?
S3 La1 S3 81.18(3) . 5_565 ?
S1 La1 S3 135.38(3) . 5_565 ?
S3 La1 S3 80.68(3) 3_675 5_565 ?
S3 La1 S2 147.13(3) . 1_556 ?
S1 La1 S2 70.49(4) . 1_556 ?
S3 La1 S2 114.25(2) 3_675 1_556 ?
S3 La1 S2 83.21(4) 5_565 1_556 ?
S3 La1 S1 142.40(3) . 2_665 ?
S1 La1 S1 78.30(5) . 2_665 ?
S3 La1 S1 70.41(3) 3_675 2_665 ?
S3 La1 S1 125.35(3) 5_565 2_665 ?
S2 La1 S1 69.01(3) 1_556 2_665 ?
S3 La1 S1 69.43(3) . 4_665 ?
S1 La1 S1 70.85(2) . 4_665 ?
S3 La1 S1 145.76(3) 3_675 4_665 ?
S3 La1 S1 68.77(3) 5_565 4_665 ?
S2 La1 S1 77.99(3) 1_556 4_665 ?
S1 La1 S1 140.71(3) 2_665 4_665 ?
S3 La1 S3 77.86(3) . 5_564 ?
S1 La1 S3 71.76(3) . 5_564 ?
S3 La1 S3 77.42(3) 3_675 5_564 ?
S3 La1 S3 149.07(4) 5_565 5_564 ?
S2 La1 S3 125.80(4) 1_556 5_564 ?
S1 La1 S3 66.35(3) 2_665 5_564 ?
S1 La1 S3 122.87(3) 4_665 5_564 ?
S3 La1 Au1 45.84(2) . 1_665 ?
S1 La1 Au1 135.51(3) . 1_665 ?
S3 La1 Au1 45.67(2) 3_675 1_665 ?
S3 La1 Au1 77.29(2) 5_565 1_665 ?
S2 La1 Au1 153.86(2) 1_556 1_665 ?
S1 La1 Au1 108.85(2) 2_665 1_665 ?
S1 La1 Au1 110.16(2) 4_665 1_665 ?
S3 La1 Au1 71.78(2) 5_564 1_665 ?
S2 Sn1 S1 114.56(3) . 2_665 ?
S2 Sn1 S1 114.56(3) . 3_565 ?
S1 Sn1 S1 103.94(3) 2_665 3_565 ?
S2 Sn1 S1 114.56(3) . . ?
S1 Sn1 S1 103.94(3) 2_665 . ?
S1 Sn1 S1 103.94(3) 3_565 . ?
Sn1 S1 La1 90.21(4) . . ?
Sn1 S1 La1 87.54(4) . 3_565 ?
La1 S1 La1 109.71(4) . 3_565 ?
Sn1 S1 La1 117.88(4) . 4_664 ?
La1 S1 La1 145.49(5) . 4_664 ?
La1 S1 La1 92.20(3) 3_565 4_664 ?
Sn1 S2 La1 111.87(4) . 2_664 ?
Sn1 S2 La1 111.87(4) . 3_564 ?
La1 S2 La1 106.97(4) 2_664 3_564 ?
Sn1 S2 La1 111.87(4) . 1_554 ?
La1 S2 La1 106.97(4) 2_664 1_554 ?
La1 S2 La1 106.97(4) 3_564 1_554 ?
Au1 S3 La1 74.60(3) 1_665 . ?
Au1 S3 La1 74.00(3) 1_665 2_765 ?
La1 S3 La1 148.16(4) . 2_765 ?
Au1 S3 La1 104.05(4) 1_665 6_654 ?
La1 S3 La1 96.59(3) . 6_654 ?
La1 S3 La1 95.92(3) 2_765 6_654 ?
Au1 S3 La1 106.88(4) 1_665 6_655 ?
La1 S3 La1 92.35(3) . 6_655 ?
La1 S3 La1 91.77(3) 2_765 6_655 ?
La1 S3 La1 149.06(4) 6_654 6_655 ?

_refine_diff_density_max         2.121
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.218

####################################################################### 
# 
# 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_GA1349_La6CrSi2S14
_database_code_depnum_ccdc_archive 'CCDC 2089783'
loop_
_audit_author_name
_audit_author_address
'Kirill Kovnir'
;Iowa State University
United States of America
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2021-10-18 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            'Cr0.66 La6 S14 Si2'
_chemical_formula_weight         1372.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cr Cr 0.3209 0.6236 '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           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                   10.2888(12)
_cell_length_b                   10.2888(12)
_cell_length_c                   5.7503(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     527.17(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8733
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      33.05

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.324
_exptl_crystal_F_000             610
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.058
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.029
_exptl_absorpt_coefficient_mu    13.690
_shelx_estimated_absorpt_T_min   0.504
_shelx_estimated_absorpt_T_max   0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX III CMOS area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15142
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.286
_diffrn_reflns_theta_max         33.053
_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 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1340
_reflns_number_gt                1197
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_max     1.000
_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       ?
_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)+(0.0093P)²+0.1923P] 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       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 502 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1340
_refine_ls_number_parameters     42
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0344
_refine_ls_wR_factor_gt          0.0336
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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 0.76766(3) 0.64333(3) -0.2646(13) 0.00728(7) Uani 1 1 d . . . . .
Cr1 Cr 0.000000 0.000000 0.000000 0.0016(9) Uani 0.330(4) 3 d S T P . .
Si1 Si 0.666667 0.333333 0.1526(13) 0.0041(5) Uani 1 3 d S T P . .
S1 S 0.52481(14) 0.41040(14) 0.0135(13) 0.0063(2) Uani 1 1 d . . . . .
S2 S 0.666667 0.333333 0.5169(13) 0.0090(4) Uani 1 3 d S T P . .
S3 S 1.0804(3) 0.8488(11) -0.2486(18) 0.0071(4) Uani 0.65(4) 1 d . . P . .
S33 S 0.734(2) 0.9099(11) -0.256(2) 0.0071(4) Uani 0.35(4) 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 S3 2.834(3) . ?
La1 S3 2.840(5) 3_675 ?
La1 S33 2.881(9) 2_765 ?
La1 S1 2.9249(13) . ?
La1 S33 2.932(5) . ?
La1 S33 2.941(13) 6_654 ?
La1 S3 3.004(6) 5_564 ?
La1 S1 3.0201(13) 3_665 ?
La1 S33 3.036(13) 6_655 ?
La1 S1 3.0537(13) 4_664 ?
La1 S2 3.0850(10) 1_554 ?
La1 S3 3.175(8) 5_565 ?
Cr1 S3 2.537(11) 3_565 ?
Cr1 S3 2.537(11) 1_445 ?
Cr1 S3 2.537(11) 2_655 ?
Cr1 S3 2.546(10) 6_545 ?
Cr1 S3 2.546(10) 4_665 ?
Cr1 S3 2.546(10) 5_455 ?
Cr1 Cr1 2.8751(5) 4 ?
Cr1 Cr1 2.8751(5) 4_554 ?
Si1 S2 2.095(3) . ?
Si1 S1 2.1346(15) . ?
Si1 S1 2.1346(15) 2_655 ?
Si1 S1 2.1346(15) 3_665 ?
S3 S33 0.321(8) 2_765 ?

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 La1 S3 79.5(4) . 3_675 ?
S3 La1 S33 6.36(13) . 2_765 ?
S3 La1 S33 85.9(5) 3_675 2_765 ?
S3 La1 S1 141.24(13) . . ?
S3 La1 S1 112.09(17) 3_675 . ?
S33 La1 S1 139.1(3) 2_765 . ?
S3 La1 S33 85.6(6) . . ?
S3 La1 S33 6.10(17) 3_675 . ?
S33 La1 S33 91.9(7) 2_765 . ?
S1 La1 S33 107.7(3) . . ?
S3 La1 S33 79.9(3) . 6_654 ?
S3 La1 S33 79.2(3) 3_675 6_654 ?
S33 La1 S33 80.3(3) 2_765 6_654 ?
S1 La1 S33 137.5(3) . 6_654 ?
S33 La1 S33 79.4(4) . 6_654 ?
S3 La1 S3 75.0(2) . 5_564 ?
S3 La1 S3 74.94(16) 3_675 5_564 ?
S33 La1 S3 75.9(4) 2_765 5_564 ?
S1 La1 S3 142.9(2) . 5_564 ?
S33 La1 S3 75.7(3) . 5_564 ?
S33 La1 S3 6.06(18) 6_654 5_564 ?
S3 La1 S1 77.21(19) . 3_665 ?
S3 La1 S1 139.06(18) 3_675 3_665 ?
S33 La1 S1 72.4(3) 2_765 3_665 ?
S1 La1 S1 70.40(5) . 3_665 ?
S33 La1 S1 142.8(3) . 3_665 ?
S33 La1 S1 128.17(17) 6_654 3_665 ?
S3 La1 S1 129.10(6) 5_564 3_665 ?
S3 La1 S33 76.6(3) . 6_655 ?
S3 La1 S33 76.0(4) 3_675 6_655 ?
S33 La1 S33 78.7(3) 2_765 6_655 ?
S1 La1 S33 71.2(3) . 6_655 ?
S33 La1 S33 77.9(4) . 6_655 ?
S33 La1 S33 148.4(6) 6_654 6_655 ?
S3 La1 S33 142.3(5) 5_564 6_655 ?
S1 La1 S33 66.2(2) 3_665 6_655 ?
S3 La1 S1 142.86(18) . 4_664 ?
S3 La1 S1 72.8(2) 3_675 4_664 ?
S33 La1 S1 146.8(3) 2_765 4_664 ?
S1 La1 S1 73.70(2) . 4_664 ?
S33 La1 S1 67.0(3) . 4_664 ?
S33 La1 S1 71.10(14) 6_654 4_664 ?
S3 La1 S1 74.22(15) 5_564 4_664 ?
S1 La1 S1 139.40(3) 3_665 4_664 ?
S33 La1 S1 118.54(10) 6_655 4_664 ?
S3 La1 S2 117.0(2) . 1_554 ?
S3 La1 S2 151.50(19) 3_675 1_554 ?
S33 La1 S2 111.0(3) 2_765 1_554 ?
S1 La1 S2 70.57(4) . 1_554 ?
S33 La1 S2 146.9(3) . 1_554 ?
S33 La1 S2 81.2(3) 6_654 1_554 ?
S3 La1 S2 86.75(19) 5_564 1_554 ?
S1 La1 S2 69.36(4) 3_665 1_554 ?
S33 La1 S2 128.6(3) 6_655 1_554 ?
S1 La1 S2 81.41(3) 4_664 1_554 ?
S3 La1 S3 72.4(3) . 5_565 ?
S3 La1 S3 72.3(2) 3_675 5_565 ?
S33 La1 S3 74.8(4) 2_765 5_565 ?
S1 La1 S3 76.41(19) . 5_565 ?
S33 La1 S3 74.7(3) . 5_565 ?
S33 La1 S3 143.1(5) 6_654 5_565 ?
S3 La1 S3 137.0(4) 5_564 5_565 ?
S1 La1 S3 68.77(8) 3_665 5_565 ?
S33 La1 S3 5.33(18) 6_655 5_565 ?
S1 La1 S3 119.97(10) 4_664 5_565 ?
S2 La1 S3 133.16(14) 1_554 5_565 ?
S3 Cr1 S3 91.3(3) 3_565 1_445 ?
S3 Cr1 S3 91.3(3) 3_565 2_655 ?
S3 Cr1 S3 91.3(3) 1_445 2_655 ?
S3 Cr1 S3 179.7(4) 3_565 6_545 ?
S3 Cr1 S3 88.9(2) 1_445 6_545 ?
S3 Cr1 S3 88.9(2) 2_655 6_545 ?
S3 Cr1 S3 88.9(2) 3_565 4_665 ?
S3 Cr1 S3 179.7(4) 1_445 4_665 ?
S3 Cr1 S3 88.9(2) 2_655 4_665 ?
S3 Cr1 S3 90.9(3) 6_545 4_665 ?
S3 Cr1 S3 88.9(2) 3_565 5_455 ?
S3 Cr1 S3 88.9(2) 1_445 5_455 ?
S3 Cr1 S3 179.7(4) 2_655 5_455 ?
S3 Cr1 S3 90.9(3) 6_545 5_455 ?
S3 Cr1 S3 90.9(3) 4_665 5_455 ?
S3 Cr1 Cr1 124.3(2) 3_565 4 ?
S3 Cr1 Cr1 124.3(2) 1_445 4 ?
S3 Cr1 Cr1 124.3(2) 2_655 4 ?
S3 Cr1 Cr1 55.4(2) 6_545 4 ?
S3 Cr1 Cr1 55.4(2) 4_665 4 ?
S3 Cr1 Cr1 55.4(2) 5_455 4 ?
S3 Cr1 Cr1 55.7(2) 3_565 4_554 ?
S3 Cr1 Cr1 55.7(2) 1_445 4_554 ?
S3 Cr1 Cr1 55.7(2) 2_655 4_554 ?
S3 Cr1 Cr1 124.6(2) 6_545 4_554 ?
S3 Cr1 Cr1 124.6(2) 4_665 4_554 ?
S3 Cr1 Cr1 124.6(2) 5_455 4_554 ?
Cr1 Cr1 Cr1 180.0 4 4_554 ?
S3 Cr1 La1 126.72(10) 3_565 4_665 ?
S3 Cr1 La1 126.87(9) 1_445 4_665 ?
S3 Cr1 La1 57.07(16) 2_655 4_665 ?
S3 Cr1 La1 53.26(11) 6_545 4_665 ?
S3 Cr1 La1 53.11(10) 4_665 4_665 ?
S3 Cr1 La1 122.6(3) 5_455 4_665 ?
Cr1 Cr1 La1 67.24(11) 4 4_665 ?
Cr1 Cr1 La1 112.76(11) 4_554 4_665 ?
S3 Cr1 La1 57.07(16) 3_565 5_455 ?
S3 Cr1 La1 126.72(10) 1_445 5_455 ?
S3 Cr1 La1 126.87(9) 2_655 5_455 ?
S3 Cr1 La1 122.6(3) 6_545 5_455 ?
S3 Cr1 La1 53.26(11) 4_665 5_455 ?
S3 Cr1 La1 53.11(10) 5_455 5_455 ?
Cr1 Cr1 La1 67.24(11) 4 5_455 ?
Cr1 Cr1 La1 112.76(11) 4_554 5_455 ?
La1 Cr1 La1 105.99(12) 4_665 5_455 ?
S3 Cr1 La1 126.87(9) 3_565 6_545 ?
S3 Cr1 La1 57.07(16) 1_445 6_545 ?
S3 Cr1 La1 126.72(10) 2_655 6_545 ?
S3 Cr1 La1 53.11(10) 6_545 6_545 ?
S3 Cr1 La1 122.6(3) 4_665 6_545 ?
S3 Cr1 La1 53.26(11) 5_455 6_545 ?
Cr1 Cr1 La1 67.24(11) 4 6_545 ?
Cr1 Cr1 La1 112.76(11) 4_554 6_545 ?
La1 Cr1 La1 105.99(12) 4_665 6_545 ?
La1 Cr1 La1 105.99(12) 5_455 6_545 ?
S3 Cr1 La1 52.20(12) 3_565 1_445 ?
S3 Cr1 La1 52.05(10) 1_445 1_445 ?
S3 Cr1 La1 120.4(3) 2_655 1_445 ?
S3 Cr1 La1 127.84(11) 6_545 1_445 ?
S3 Cr1 La1 127.99(8) 4_665 1_445 ?
S3 Cr1 La1 59.8(2) 5_455 1_445 ?
Cr1 Cr1 La1 115.25(11) 4 1_445 ?
Cr1 Cr1 La1 64.75(11) 4_554 1_445 ?
La1 Cr1 La1 177.5(2) 4_665 1_445 ?
La1 Cr1 La1 75.405(7) 5_455 1_445 ?
La1 Cr1 La1 75.405(7) 6_545 1_445 ?
S2 Si1 S1 112.01(6) . . ?
S2 Si1 S1 112.01(6) . 2_655 ?
S1 Si1 S1 106.81(7) . 2_655 ?
S2 Si1 S1 112.01(6) . 3_665 ?
S1 Si1 S1 106.81(7) . 3_665 ?
S1 Si1 S1 106.81(7) 2_655 3_665 ?
Si1 S1 La1 92.67(5) . . ?
Si1 S1 La1 90.07(5) . 2_655 ?
La1 S1 La1 110.34(4) . 2_655 ?
Si1 S1 La1 124.82(7) . 4_665 ?
La1 S1 La1 137.52(5) . 4_665 ?
La1 S1 La1 90.71(3) 2_655 4_665 ?
Si1 S2 La1 114.03(4) . 3_666 ?
Si1 S2 La1 114.03(4) . 2_656 ?
La1 S2 La1 104.55(5) 3_666 2_656 ?
Si1 S2 La1 114.03(4) . 1_556 ?
La1 S2 La1 104.55(5) 3_666 1_556 ?
La1 S2 La1 104.55(5) 2_656 1_556 ?
S33 S3 Cr1 153(3) 2_765 1_665 ?
S33 S3 Cr1 138(3) 2_765 4_664 ?
Cr1 S3 Cr1 68.9(3) 1_665 4_664 ?
S33 S3 La1 95.3(18) 2_765 . ?
Cr1 S3 La1 83.04(17) 1_665 . ?
Cr1 S3 La1 80.95(14) 4_664 . ?
S33 S3 La1 103.6(16) 2_765 2_765 ?
Cr1 S3 La1 82.9(3) 1_665 2_765 ?
Cr1 S3 La1 80.8(2) 4_664 2_765 ?
La1 S3 La1 160.1(4) . 2_765 ?
S33 S3 La1 76(3) 2_765 6_655 ?
Cr1 S3 La1 77.8(2) 1_665 6_655 ?
Cr1 S3 La1 146.7(4) 4_664 6_655 ?
La1 S3 La1 95.46(16) . 6_655 ?
La1 S3 La1 95.32(13) 2_765 6_655 ?
S33 S3 La1 62(3) 2_765 6_654 ?
Cr1 S3 La1 145.2(4) 1_665 6_654 ?
Cr1 S3 La1 76.3(2) 4_664 6_654 ?
La1 S3 La1 91.80(18) . 6_654 ?
La1 S3 La1 91.68(13) 2_765 6_654 ?
La1 S3 La1 137.0(4) 6_655 6_654 ?
S3 S33 La1 78.3(19) 3_675 3_675 ?
S3 S33 La1 70.3(15) 3_675 . ?
La1 S33 La1 148.0(7) 3_675 . ?
S3 S33 La1 98(3) 3_675 5_565 ?
La1 S33 La1 95.8(3) 3_675 5_565 ?
La1 S33 La1 94.8(3) . 5_565 ?
S3 S33 La1 113(3) 3_675 5_564 ?
La1 S33 La1 93.8(3) 3_675 5_564 ?
La1 S33 La1 92.8(3) . 5_564 ?
La1 S33 La1 148.4(6) 5_565 5_564 ?

_refine_diff_density_max         1.763
_refine_diff_density_min         -2.069
_refine_diff_density_rms         0.203

####################################################################### 
# 
# 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_GA1715_La6ZrSi2S14
_database_code_depnum_ccdc_archive 'CCDC 2089787'
loop_
_audit_author_name
_audit_author_address
'Kirill Kovnir'
;Iowa State University
United States of America
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2021-10-18 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            'La6 S14 Si2 Zr0.52'
_chemical_formula_weight         1385.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Zr Zr -2.9673 0.5597 '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                   10.3189(6)
_cell_length_b                   10.3189(6)
_cell_length_c                   5.7543(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     530.63(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8393
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      32.78

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.337
_exptl_crystal_F_000             615
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.052
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    13.522
_shelx_estimated_absorpt_T_min   0.540
_shelx_estimated_absorpt_T_max   0.671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX III CMOS area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21570
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.279
_diffrn_reflns_theta_max         31.465
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1189
_reflns_number_gt                1063
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.835
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.997

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0089P)²+0.6172P] 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       0.0012(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   0.03(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1189
_refine_ls_number_parameters     42
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0361
_refine_ls_wR_factor_gt          0.0344
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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 0.12247(3) 0.35753(3) 0.2352(14) 0.00900(9) Uani 1 1 d . . . . .
Zr1 Zr 0.000000 0.000000 0.000000 0.0020(9) Uani 0.259(3) 3 d S T P . .
Si1 Si 0.333333 0.666667 0.6502(15) 0.0042(6) Uani 1 3 d S T P . .
S1 S 0.11601(16) 0.59186(16) 0.5105(14) 0.0050(3) Uani 1 1 d . . . . .
S2 S 0.333333 0.666667 1.0149(15) 0.0068(5) Uani 1 3 d S T P . .
S3 S 0.2444(12) 0.1621(17) 0.247(7) 0.0075(11) Uani 0.741(3) 1 d . . P . .
S33 S 0.263(4) 0.175(5) 0.252(19) 0.0075(11) Uani 0.259(3) 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 S3 2.863(19) . ?
La1 S3 2.890(19) 2 ?
La1 S33 2.90(6) . ?
La1 S33 2.91(10) 6_554 ?
La1 S1 2.9191(15) . ?
La1 S33 2.93(6) 2 ?
La1 S3 2.99(3) 6_554 ?
La1 S1 3.0144(15) 2_665 ?
La1 S1 3.0473(15) 4_564 ?
La1 S33 3.09(11) 6 ?
La1 S2 3.0946(12) 1_554 ?
La1 S3 3.12(4) 6 ?
Zr1 S3 2.64(2) . ?
Zr1 S3 2.64(2) 3 ?
Zr1 S3 2.64(2) 2 ?
Zr1 S3 2.66(2) 4_554 ?
Zr1 S3 2.66(2) 5_554 ?
Zr1 S3 2.66(2) 6_554 ?
Zr1 S33 2.79(7) 4_554 ?
Zr1 S33 2.79(7) 6_554 ?
Zr1 S33 2.79(7) 5_554 ?
Zr1 S33 2.80(6) . ?
Zr1 S33 2.80(6) 3 ?
Zr1 S33 2.80(6) 2 ?
Si1 S2 2.098(4) . ?
Si1 S1 2.1309(18) 3_565 ?
Si1 S1 2.1309(18) 2_665 ?
Si1 S1 2.1309(18) . ?

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 La1 S3 84.0(4) . 2 ?
S3 La1 S33 3.4(10) . . ?
S3 La1 S33 87.3(6) 2 . ?
S3 La1 S33 79.0(15) . 6_554 ?
S3 La1 S33 78.5(15) 2 6_554 ?
S33 La1 S33 80.2(19) . 6_554 ?
S3 La1 S1 140.5(6) . . ?
S3 La1 S1 111.6(5) 2 . ?
S33 La1 S1 138.3(19) . . ?
S33 La1 S1 138.3(10) 6_554 . ?
S3 La1 S33 87.3(6) . 2 ?
S3 La1 S33 3.3(10) 2 2 ?
S33 La1 S33 90.6(13) . 2 ?
S33 La1 S33 80(2) 6_554 2 ?
S1 La1 S33 108.7(14) . 2 ?
S3 La1 S3 76.7(6) . 6_554 ?
S3 La1 S3 76.3(6) 2 6_554 ?
S33 La1 S3 78(2) . 6_554 ?
S33 La1 S3 3.0(13) 6_554 6_554 ?
S1 La1 S3 141.0(3) . 6_554 ?
S33 La1 S3 78(2) 2 6_554 ?
S3 La1 S1 75.0(4) . 2_665 ?
S3 La1 S1 140.5(7) 2 2_665 ?
S33 La1 S1 71.9(13) . 2_665 ?
S33 La1 S1 127.8(11) 6_554 2_665 ?
S1 La1 S1 70.32(6) . 2_665 ?
S33 La1 S1 142(2) 2 2_665 ?
S3 La1 S1 128.4(4) 6_554 2_665 ?
S3 La1 S1 143.9(5) . 4_564 ?
S3 La1 S1 70.6(4) 2 4_564 ?
S33 La1 S1 146.6(16) . 4_564 ?
S33 La1 S1 71.3(11) 6_554 4_564 ?
S1 La1 S1 74.54(3) . 4_564 ?
S33 La1 S1 67.9(12) 2 4_564 ?
S3 La1 S1 72.7(4) 6_554 4_564 ?
S1 La1 S1 140.22(4) 2_665 4_564 ?
S3 La1 S33 77.1(13) . 6 ?
S3 La1 S33 76.7(14) 2 6 ?
S33 La1 S33 77(2) . 6 ?
S33 La1 S33 146.9(13) 6_554 6 ?
S1 La1 S33 72.1(8) . 6 ?
S33 La1 S33 77(2) 2 6 ?
S3 La1 S33 144.0(9) 6_554 6 ?
S1 La1 S33 66.3(10) 2_665 6 ?
S1 La1 S33 119.2(10) 4_564 6 ?
S3 La1 S2 113.9(4) . 1_554 ?
S3 La1 S2 150.2(6) 2 1_554 ?
S33 La1 S2 111.2(12) . 1_554 ?
S33 La1 S2 81.8(10) 6_554 1_554 ?
S1 La1 S2 70.37(5) . 1_554 ?
S33 La1 S2 148.4(17) 2 1_554 ?
S3 La1 S2 84.6(3) 6_554 1_554 ?
S1 La1 S2 69.16(5) 2_665 1_554 ?
S1 La1 S2 82.03(4) 4_564 1_554 ?
S33 La1 S2 128.9(9) 6 1_554 ?
S3 La1 S3 74.8(7) . 6 ?
S3 La1 S3 74.4(7) 2 6 ?
S33 La1 S3 75(2) . 6 ?
S33 La1 S3 143.8(10) 6_554 6 ?
S1 La1 S3 75.2(3) . 6 ?
S33 La1 S3 75(2) 2 6 ?
S3 La1 S3 140.8(4) 6_554 6 ?
S1 La1 S3 68.0(3) 2_665 6 ?
S1 La1 S3 119.8(3) 4_564 6 ?
S33 La1 S3 3.2(11) 6 6 ?
S2 La1 S3 131.8(3) 1_554 6 ?
S3 Zr1 S3 93.7(10) . 3 ?
S3 Zr1 S3 93.7(10) . 2 ?
S3 Zr1 S3 93.7(10) 3 2 ?
S3 Zr1 S3 179.3(14) . 4_554 ?
S3 Zr1 S3 86.72(17) 3 4_554 ?
S3 Zr1 S3 86.72(17) 2 4_554 ?
S3 Zr1 S3 86.72(17) . 5_554 ?
S3 Zr1 S3 86.72(17) 3 5_554 ?
S3 Zr1 S3 179.3(14) 2 5_554 ?
S3 Zr1 S3 92.8(9) 4_554 5_554 ?
S3 Zr1 S3 86.72(17) . 6_554 ?
S3 Zr1 S3 179.3(14) 3 6_554 ?
S3 Zr1 S3 86.72(17) 2 6_554 ?
S3 Zr1 S3 92.8(9) 4_554 6_554 ?
S3 Zr1 S3 92.8(9) 5_554 6_554 ?
S3 Zr1 S33 178.3(13) . 4_554 ?
S3 Zr1 S33 85(2) 3 4_554 ?
S3 Zr1 S33 85(2) 2 4_554 ?
S3 Zr1 S33 2(3) 4_554 4_554 ?
S3 Zr1 S33 94.5(15) 5_554 4_554 ?
S3 Zr1 S33 94.5(15) 6_554 4_554 ?
S3 Zr1 S33 85(2) . 6_554 ?
S3 Zr1 S33 178.3(13) 3 6_554 ?
S3 Zr1 S33 85(2) 2 6_554 ?
S3 Zr1 S33 94.5(15) 4_554 6_554 ?
S3 Zr1 S33 94.5(15) 5_554 6_554 ?
S3 Zr1 S33 2(3) 6_554 6_554 ?
S33 Zr1 S33 96(3) 4_554 6_554 ?
S3 Zr1 S33 85(2) . 5_554 ?
S3 Zr1 S33 85(2) 3 5_554 ?
S3 Zr1 S33 178.3(13) 2 5_554 ?
S3 Zr1 S33 94.5(15) 4_554 5_554 ?
S3 Zr1 S33 2(3) 5_554 5_554 ?
S3 Zr1 S33 94.5(15) 6_554 5_554 ?
S33 Zr1 S33 96(3) 4_554 5_554 ?
S33 Zr1 S33 96(3) 6_554 5_554 ?
S3 Zr1 S33 1(3) . . ?
S3 Zr1 S33 94.7(15) 3 . ?
S3 Zr1 S33 94.7(15) 2 . ?
S3 Zr1 S33 177.9(14) 4_554 . ?
S3 Zr1 S33 86(2) 5_554 . ?
S3 Zr1 S33 86(2) 6_554 . ?
S33 Zr1 S33 180(4) 4_554 . ?
S33 Zr1 S33 84.1(5) 6_554 . ?
S33 Zr1 S33 84.1(5) 5_554 . ?
S3 Zr1 S33 94.7(15) . 3 ?
S3 Zr1 S33 1(3) 3 3 ?
S3 Zr1 S33 94.7(15) 2 3 ?
S3 Zr1 S33 86(2) 4_554 3 ?
S3 Zr1 S33 86(2) 5_554 3 ?
S3 Zr1 S33 177.9(14) 6_554 3 ?
S33 Zr1 S33 84.1(5) 4_554 3 ?
S33 Zr1 S33 180(4) 6_554 3 ?
S33 Zr1 S33 84.1(5) 5_554 3 ?
S33 Zr1 S33 96(3) . 3 ?
S3 Zr1 S33 94.7(15) . 2 ?
S3 Zr1 S33 94.7(15) 3 2 ?
S3 Zr1 S33 1(3) 2 2 ?
S3 Zr1 S33 86(2) 4_554 2 ?
S3 Zr1 S33 177.9(14) 5_554 2 ?
S3 Zr1 S33 86(2) 6_554 2 ?
S33 Zr1 S33 84.1(5) 4_554 2 ?
S33 Zr1 S33 84.1(5) 6_554 2 ?
S33 Zr1 S33 180(4) 5_554 2 ?
S33 Zr1 S33 96(3) . 2 ?
S33 Zr1 S33 96(3) 3 2 ?
S2 Si1 S1 112.18(8) . 3_565 ?
S2 Si1 S1 112.18(8) . 2_665 ?
S1 Si1 S1 106.64(9) 3_565 2_665 ?
S2 Si1 S1 112.18(8) . . ?
S1 Si1 S1 106.64(8) 3_565 . ?
S1 Si1 S1 106.64(9) 2_665 . ?
Si1 S1 La1 92.82(6) . . ?
Si1 S1 La1 90.20(6) . 3_565 ?
La1 S1 La1 110.98(5) . 3_565 ?
Si1 S1 La1 124.86(8) . 4_565 ?
La1 S1 La1 136.64(5) . 4_565 ?
La1 S1 La1 91.41(4) 3_565 4_565 ?
Si1 S2 La1 114.19(5) . 3_566 ?
Si1 S2 La1 114.19(5) . 1_556 ?
La1 S2 La1 104.37(6) 3_566 1_556 ?
Si1 S2 La1 114.19(5) . 2_666 ?
La1 S2 La1 104.37(6) 3_566 2_666 ?
La1 S2 La1 104.37(6) 1_556 2_666 ?
Zr1 S3 Zr1 65.8(2) . 4 ?
Zr1 S3 La1 79.4(5) . . ?
Zr1 S3 La1 81.0(5) 4 . ?
Zr1 S3 La1 78.9(5) . 3 ?
Zr1 S3 La1 80.5(5) 4 3 ?
La1 S3 La1 155.8(4) . 3 ?
Zr1 S3 La1 142.6(10) . 5 ?
Zr1 S3 La1 76.8(9) 4 5 ?
La1 S3 La1 95.6(8) . 5 ?
La1 S3 La1 95.1(8) 3 5 ?
Zr1 S3 La1 76.6(9) . 5_554 ?
Zr1 S3 La1 142.4(9) 4 5_554 ?
La1 S3 La1 92.9(8) . 5_554 ?
La1 S3 La1 92.4(8) 3 5_554 ?
La1 S3 La1 140.8(4) 5 5_554 ?
Zr1 S33 Zr1 62.0(7) 4 . ?
Zr1 S33 La1 78.1(14) 4 . ?
Zr1 S33 La1 76.2(14) . . ?
Zr1 S33 La1 76(3) 4 5 ?
Zr1 S33 La1 138(3) . 5 ?
La1 S33 La1 97(3) . 5 ?
Zr1 S33 La1 77.6(14) 4 3 ?
Zr1 S33 La1 75.7(13) . 3 ?
La1 S33 La1 149.1(13) . 3 ?
La1 S33 La1 96(3) 5 3 ?
Zr1 S33 La1 137(3) 4 5_554 ?
Zr1 S33 La1 75(2) . 5_554 ?
La1 S33 La1 93(3) . 5_554 ?
La1 S33 La1 146.9(13) 5 5_554 ?
La1 S33 La1 92(2) 3 5_554 ?

_refine_diff_density_max         0.970
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.204

####################################################################### 
# 
# 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_GA1728_La6FeSi2S14
_database_code_depnum_ccdc_archive 'CCDC 2089796'
loop_
_audit_author_name
_audit_author_address
'Kirill Kovnir'
;Iowa State University
United States of America
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2021-10-18 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            'Fe1.05 La6 S14 Si2'
_chemical_formula_weight         1397.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 '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           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                   10.2991(3)
_cell_length_b                   10.2991(3)
_cell_length_c                   5.7389(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     527.18(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      40.23

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.401
_exptl_crystal_F_000             621
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    14.062
_shelx_estimated_absorpt_T_min   0.486
_shelx_estimated_absorpt_T_max   0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX III CMOS area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17842
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.957
_diffrn_reflns_theta_max         36.985
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1787
_reflns_number_gt                1637
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.997

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0145P)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     none
_refine_ls_extinction_coef       .
_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         1787
_refine_ls_number_parameters     38
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0188
_refine_ls_wR_factor_ref         0.0364
_refine_ls_wR_factor_gt          0.0355
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_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 0.64223(2) 0.76650(2) -0.2598(7) 0.00345(4) Uani 1 1 d . . . . .
Fe1 Fe 0.000000 0.000000 0.000000 0.0062(4) Uani 0.524(4) 3 d S T P . .
Si1 Si 0.333333 0.666667 0.1566(8) 0.0012(3) Uani 1 3 d S T P . .
S1 S 0.41042(11) 0.52425(10) 0.0179(7) 0.00409(15) Uani 1 1 d . . . . .
S2 S 0.333333 0.666667 0.5222(8) 0.0043(3) Uani 1 3 d S T P . .
S3 S 0.84116(9) 1.08292(9) -0.2480(7) 0.00571(14) 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
La1 S3 2.8540(9) . ?
La1 S3 2.8749(9) 2_765 ?
La1 S1 2.9168(10) . ?
La1 S3 2.9917(16) 6_654 ?
La1 S1 3.0186(10) 2_665 ?
La1 S1 3.0438(10) 4_664 ?
La1 S2 3.0776(7) 1_554 ?
La1 S3 3.1188(15) 6_655 ?
La1 Fe1 3.5212(16) 4_664 ?
La1 Fe1 3.5668(17) 1_665 ?
Fe1 S3 2.613(2) 2_655 ?
Fe1 S3 2.613(2) 1_445 ?
Fe1 S3 2.613(2) 3_565 ?
Fe1 S3 2.626(2) 5_455 ?
Fe1 S3 2.626(2) 4_665 ?
Fe1 S3 2.626(2) 6_545 ?
Fe1 Fe1 2.86945(15) 4 ?
Fe1 Fe1 2.86945(15) 4_554 ?
Si1 S2 2.099(2) . ?
Si1 S1 2.1400(12) 3_565 ?
Si1 S1 2.1400(12) 2_665 ?
Si1 S1 2.1400(12) . ?

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 La1 S3 82.99(3) . 2_765 ?
S3 La1 S1 140.98(4) . . ?
S3 La1 S1 111.03(3) 2_765 . ?
S3 La1 S3 76.25(3) . 6_654 ?
S3 La1 S3 75.94(3) 2_765 6_654 ?
S1 La1 S3 141.49(3) . 6_654 ?
S3 La1 S1 75.60(3) . 2_665 ?
S3 La1 S1 140.20(4) 2_765 2_665 ?
S1 La1 S1 70.83(4) . 2_665 ?
S3 La1 S1 128.67(3) 6_654 2_665 ?
S3 La1 S1 143.74(3) . 4_664 ?
S3 La1 S1 71.01(3) 2_765 4_664 ?
S1 La1 S1 73.771(18) . 4_664 ?
S3 La1 S1 73.27(3) 6_654 4_664 ?
S1 La1 S1 139.89(2) 2_665 4_664 ?
S3 La1 S2 115.03(2) . 1_554 ?
S3 La1 S2 150.26(3) 2_765 1_554 ?
S1 La1 S2 70.67(3) . 1_554 ?
S3 La1 S2 85.33(4) 6_654 1_554 ?
S1 La1 S2 69.37(3) 2_665 1_554 ?
S1 La1 S2 81.67(2) 4_664 1_554 ?
S3 La1 S3 74.24(3) . 6_655 ?
S3 La1 S3 73.96(3) 2_765 6_655 ?
S1 La1 S3 75.24(3) . 6_655 ?
S3 La1 S3 139.82(3) 6_654 6_655 ?
S1 La1 S3 68.16(3) 2_665 6_655 ?
S1 La1 S3 119.68(2) 4_664 6_655 ?
S2 La1 S3 132.04(3) 1_554 6_655 ?
S3 La1 Fe1 47.22(3) . 4_664 ?
S3 La1 Fe1 47.14(3) 2_765 4_664 ?
S1 La1 Fe1 158.05(4) . 4_664 ?
S3 La1 Fe1 46.43(6) 6_654 4_664 ?
S1 La1 Fe1 122.81(3) 2_665 4_664 ?
S1 La1 Fe1 96.82(4) 4_664 4_664 ?
S2 La1 Fe1 128.53(6) 1_554 4_664 ?
S3 La1 Fe1 93.39(6) 6_655 4_664 ?
S3 La1 Fe1 46.40(3) . 1_665 ?
S3 La1 Fe1 46.34(3) 2_765 1_665 ?
S1 La1 Fe1 118.43(6) . 1_665 ?
S3 La1 Fe1 94.19(6) 6_654 1_665 ?
S1 La1 Fe1 96.33(4) 2_665 1_665 ?
S1 La1 Fe1 117.02(3) 4_664 1_665 ?
S2 La1 Fe1 160.384(7) 1_554 1_665 ?
S3 La1 Fe1 45.64(6) 6_655 1_665 ?
Fe1 La1 Fe1 47.756(4) 4_664 1_665 ?
S3 Fe1 S3 93.15(11) 2_655 1_445 ?
S3 Fe1 S3 93.15(11) 2_655 3_565 ?
S3 Fe1 S3 93.15(11) 1_445 3_565 ?
S3 Fe1 S3 179.58(15) 2_655 5_455 ?
S3 Fe1 S3 87.136(14) 1_445 5_455 ?
S3 Fe1 S3 87.136(14) 3_565 5_455 ?
S3 Fe1 S3 87.136(14) 2_655 4_665 ?
S3 Fe1 S3 179.58(15) 1_445 4_665 ?
S3 Fe1 S3 87.136(14) 3_565 4_665 ?
S3 Fe1 S3 92.58(11) 5_455 4_665 ?
S3 Fe1 S3 87.136(14) 2_655 6_545 ?
S3 Fe1 S3 87.136(14) 1_445 6_545 ?
S3 Fe1 S3 179.58(15) 3_565 6_545 ?
S3 Fe1 S3 92.58(11) 5_455 6_545 ?
S3 Fe1 S3 92.58(11) 4_665 6_545 ?
S3 Fe1 Fe1 123.00(8) 2_655 4 ?
S3 Fe1 Fe1 123.00(8) 1_445 4 ?
S3 Fe1 Fe1 123.00(8) 3_565 4 ?
S3 Fe1 Fe1 56.58(8) 5_455 4 ?
S3 Fe1 Fe1 56.58(8) 4_665 4 ?
S3 Fe1 Fe1 56.58(8) 6_545 4 ?
S3 Fe1 Fe1 57.00(8) 2_655 4_554 ?
S3 Fe1 Fe1 57.00(8) 1_445 4_554 ?
S3 Fe1 Fe1 57.00(8) 3_565 4_554 ?
S3 Fe1 Fe1 123.42(8) 5_455 4_554 ?
S3 Fe1 Fe1 123.42(8) 4_665 4_554 ?
S3 Fe1 Fe1 123.42(8) 6_545 4_554 ?
Fe1 Fe1 Fe1 180.0 4 4_554 ?
S3 Fe1 La1 126.57(3) 2_655 4_665 ?
S3 Fe1 La1 127.04(3) 1_445 4_665 ?
S3 Fe1 La1 56.05(3) 3_565 4_665 ?
S3 Fe1 La1 53.39(4) 5_455 4_665 ?
S3 Fe1 La1 52.92(4) 4_665 4_665 ?
S3 Fe1 La1 123.53(13) 6_545 4_665 ?
Fe1 Fe1 La1 66.95(6) 4 4_665 ?
Fe1 Fe1 La1 113.05(6) 4_554 4_665 ?
S3 Fe1 La1 56.05(3) 2_655 6_545 ?
S3 Fe1 La1 126.57(3) 1_445 6_545 ?
S3 Fe1 La1 127.04(3) 3_565 6_545 ?
S3 Fe1 La1 123.53(13) 5_455 6_545 ?
S3 Fe1 La1 53.39(4) 4_665 6_545 ?
S3 Fe1 La1 52.92(4) 6_545 6_545 ?
Fe1 Fe1 La1 66.95(6) 4 6_545 ?
Fe1 Fe1 La1 113.05(6) 4_554 6_545 ?
La1 Fe1 La1 105.67(7) 4_665 6_545 ?
S3 Fe1 La1 127.04(3) 2_655 5_455 ?
S3 Fe1 La1 56.05(3) 1_445 5_455 ?
S3 Fe1 La1 126.57(3) 3_565 5_455 ?
S3 Fe1 La1 52.92(4) 5_455 5_455 ?
S3 Fe1 La1 123.53(13) 4_665 5_455 ?
S3 Fe1 La1 53.39(4) 6_545 5_455 ?
Fe1 Fe1 La1 66.95(6) 4 5_455 ?
Fe1 Fe1 La1 113.05(6) 4_554 5_455 ?
La1 Fe1 La1 105.67(7) 4_665 5_455 ?
La1 Fe1 La1 105.67(7) 6_545 5_455 ?
S3 Fe1 La1 52.74(4) 2_655 1_445 ?
S3 Fe1 La1 52.28(4) 1_445 1_445 ?
S3 Fe1 La1 122.29(13) 3_565 1_445 ?
S3 Fe1 La1 127.31(2) 5_455 1_445 ?
S3 Fe1 La1 127.77(2) 4_665 1_445 ?
S3 Fe1 La1 58.13(3) 6_545 1_445 ?
Fe1 Fe1 La1 114.71(6) 4 1_445 ?
Fe1 Fe1 La1 65.29(6) 4_554 1_445 ?
La1 Fe1 La1 178.34(12) 4_665 1_445 ?
La1 Fe1 La1 75.266(3) 6_545 1_445 ?
La1 Fe1 La1 75.266(3) 5_455 1_445 ?
S2 Si1 S1 111.83(5) . 3_565 ?
S2 Si1 S1 111.83(5) . 2_665 ?
S1 Si1 S1 107.01(5) 3_565 2_665 ?
S2 Si1 S1 111.83(5) . . ?
S1 Si1 S1 107.01(5) 3_565 . ?
S1 Si1 S1 107.01(6) 2_665 . ?
Si1 S1 La1 92.43(4) . . ?
Si1 S1 La1 89.67(4) . 3_565 ?
La1 S1 La1 110.28(3) . 3_565 ?
Si1 S1 La1 125.01(5) . 4_665 ?
La1 S1 La1 137.52(3) . 4_665 ?
La1 S1 La1 91.11(3) 3_565 4_665 ?
Si1 S2 La1 113.98(3) . 2_666 ?
Si1 S2 La1 113.98(3) . 3_566 ?
La1 S2 La1 104.61(3) 2_666 3_566 ?
Si1 S2 La1 113.98(3) . 1_556 ?
La1 S2 La1 104.61(3) 2_666 1_556 ?
La1 S2 La1 104.61(3) 3_566 1_556 ?
Fe1 S3 Fe1 66.42(2) 1_665 4_664 ?
Fe1 S3 La1 81.32(3) 1_665 . ?
Fe1 S3 La1 79.85(3) 4_664 . ?
Fe1 S3 La1 80.92(3) 1_665 3_675 ?
Fe1 S3 La1 79.47(3) 4_664 3_675 ?
La1 S3 La1 156.83(3) . 3_675 ?
Fe1 S3 La1 77.52(8) 1_665 5_565 ?
Fe1 S3 La1 143.94(8) 4_664 5_565 ?
La1 S3 La1 95.50(4) . 5_565 ?
La1 S3 La1 95.06(4) 3_675 5_565 ?
Fe1 S3 La1 142.65(8) 1_665 5_564 ?
Fe1 S3 La1 76.23(8) 4_664 5_564 ?
La1 S3 La1 92.77(4) . 5_564 ?
La1 S3 La1 92.37(4) 3_675 5_564 ?
La1 S3 La1 139.82(3) 5_565 5_564 ?

_refine_diff_density_max         0.834
_refine_diff_density_min         -1.516
_refine_diff_density_rms         0.227

####################################################################### 
# 
# 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_GA1525_La6NiSi2S14
_database_code_depnum_ccdc_archive 'CCDC 2089793'
loop_
_audit_author_name
_audit_author_address
'Kirill Kovnir'
;Iowa State University
United States of America
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2021-10-18 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            'La6 Ni S14 Si2'
_chemical_formula_weight         1397.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 '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'
Ni Ni 0.3393 1.1124 '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'

_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                   10.2725(6)
_cell_length_b                   10.2725(6)
_cell_length_c                   5.7287(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     523.53(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4387
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      32.95

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.432
_exptl_crystal_F_000             622
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.029
_exptl_absorpt_coefficient_mu    14.333
_shelx_estimated_absorpt_T_min   0.375
_shelx_estimated_absorpt_T_max   0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX III CMOS area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13276
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_av_R_equivalents  0.1343
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.289
_diffrn_reflns_theta_max         33.139
_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 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1340
_reflns_number_gt                1084
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_max     1.000
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0084P)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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 426 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1340
_refine_ls_number_parameters     38
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0465
_refine_ls_wR_factor_gt          0.0431
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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 0.76767(4) 0.12387(4) 0.2617(15) 0.00334(11) Uani 1 1 d . . . . .
Ni1 Ni 0.000000 0.000000 0.000000 0.0037(10) Uani 0.496(6) 3 d S T P . .
Si1 Si 0.666667 0.333333 -0.1558(16) 0.0047(9) Uani 1 3 d S T P . .
S1 S 0.5250(2) 0.1144(2) -0.0171(16) 0.0040(4) Uani 1 1 d . . . . .
S2 S 0.666667 0.333333 0.4795(16) 0.0048(7) Uani 1 3 d S T P . .
S3 S 1.0820(2) 0.2389(2) 0.2497(16) 0.0070(4) 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
La1 S3 2.831(2) . ?
La1 S3 2.8519(19) 2_645 ?
La1 S1 2.921(2) . ?
La1 S3 2.989(4) 6_545 ?
La1 S1 3.021(2) 2_655 ?
La1 S1 3.045(2) 4_655 ?
La1 S2 3.0815(16) . ?
La1 S3 3.118(4) 6_544 ?
La1 Ni1 3.495(3) 4_655 ?
La1 Ni1 3.549(4) 1_655 ?
Ni1 S3 2.591(5) 1_455 ?
Ni1 S3 2.591(5) 3_665 ?
Ni1 S3 2.591(5) 2_545 ?
Ni1 S3 2.593(5) 4_654 ?
Ni1 S3 2.593(5) 6_444 ?
Ni1 S3 2.593(5) 5_564 ?
Ni1 Ni1 2.8643(2) 4 ?
Ni1 Ni1 2.8643(2) 4_554 ?
Si1 S2 2.090(5) 1_554 ?
Si1 S1 2.130(3) 2_655 ?
Si1 S1 2.130(3) . ?
Si1 S1 2.130(3) 3_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
S3 La1 S3 82.36(8) . 2_645 ?
S3 La1 S1 141.00(9) . . ?
S3 La1 S1 111.39(7) 2_645 . ?
S3 La1 S3 76.06(7) . 6_545 ?
S3 La1 S3 75.75(7) 2_645 6_545 ?
S1 La1 S3 141.71(6) . 6_545 ?
S3 La1 S1 76.25(7) . 2_655 ?
S3 La1 S1 140.22(9) 2_645 2_655 ?
S1 La1 S1 70.31(8) . 2_655 ?
S3 La1 S1 128.92(6) 6_545 2_655 ?
S3 La1 S1 143.83(7) . 4_655 ?
S3 La1 S1 71.49(6) 2_645 4_655 ?
S1 La1 S1 73.60(4) . 4_655 ?
S3 La1 S1 73.61(6) 6_545 4_655 ?
S1 La1 S1 139.21(5) 2_655 4_655 ?
S3 La1 S2 115.49(5) . . ?
S3 La1 S2 150.45(8) 2_645 . ?
S1 La1 S2 70.43(6) . . ?
S3 La1 S2 85.62(8) 6_545 . ?
S1 La1 S2 69.16(6) 2_655 . ?
S1 La1 S2 81.43(5) 4_655 . ?
S3 La1 S3 74.01(7) . 6_544 ?
S3 La1 S3 73.72(7) 2_645 6_544 ?
S1 La1 S3 75.39(6) . 6_544 ?
S3 La1 S3 139.46(7) 6_545 6_544 ?
S1 La1 S3 68.34(6) 2_655 6_544 ?
S1 La1 S3 119.61(6) 4_655 6_544 ?
S2 La1 S3 132.13(8) . 6_544 ?
S3 La1 Ni1 46.96(8) . 4_655 ?
S3 La1 Ni1 46.88(8) 2_645 4_655 ?
S1 La1 Ni1 158.15(8) . 4_655 ?
S3 La1 Ni1 46.29(14) 6_545 4_655 ?
S1 La1 Ni1 123.19(7) 2_655 4_655 ?
S1 La1 Ni1 97.13(8) 4_655 4_655 ?
S2 La1 Ni1 128.73(14) . 4_655 ?
S3 La1 Ni1 93.17(14) 6_544 4_655 ?
S3 La1 Ni1 46.23(7) . 1_655 ?
S3 La1 Ni1 46.17(7) 2_645 1_655 ?
S1 La1 Ni1 118.22(13) . 1_655 ?
S3 La1 Ni1 94.26(13) 6_545 1_655 ?
S1 La1 Ni1 96.46(9) 2_655 1_655 ?
S1 La1 Ni1 117.27(6) 4_655 1_655 ?
S2 La1 Ni1 160.528(17) . 1_655 ?
S3 La1 Ni1 45.20(14) 6_544 1_655 ?
Ni1 La1 Ni1 47.975(8) 4_655 1_655 ?
S3 Ni1 S3 92.5(2) 1_455 3_665 ?
S3 Ni1 S3 92.5(2) 1_455 2_545 ?
S3 Ni1 S3 92.5(2) 3_665 2_545 ?
S3 Ni1 S3 179.9(3) 1_455 4_654 ?
S3 Ni1 S3 87.59(3) 3_665 4_654 ?
S3 Ni1 S3 87.59(3) 2_545 4_654 ?
S3 Ni1 S3 87.59(3) 1_455 6_444 ?
S3 Ni1 S3 179.9(3) 3_665 6_444 ?
S3 Ni1 S3 87.59(3) 2_545 6_444 ?
S3 Ni1 S3 92.4(2) 4_654 6_444 ?
S3 Ni1 S3 87.59(3) 1_455 5_564 ?
S3 Ni1 S3 87.59(3) 3_665 5_564 ?
S3 Ni1 S3 179.9(3) 2_545 5_564 ?
S3 Ni1 S3 92.4(2) 4_654 5_564 ?
S3 Ni1 S3 92.4(2) 6_444 5_564 ?
S3 Ni1 Ni1 56.49(18) 1_455 4 ?
S3 Ni1 Ni1 56.49(17) 3_665 4 ?
S3 Ni1 Ni1 56.49(18) 2_545 4 ?
S3 Ni1 Ni1 123.58(17) 4_654 4 ?
S3 Ni1 Ni1 123.58(17) 6_444 4 ?
S3 Ni1 Ni1 123.58(17) 5_564 4 ?
S3 Ni1 Ni1 123.51(18) 1_455 4_554 ?
S3 Ni1 Ni1 123.51(17) 3_665 4_554 ?
S3 Ni1 Ni1 123.51(18) 2_545 4_554 ?
S3 Ni1 Ni1 56.42(17) 4_654 4_554 ?
S3 Ni1 Ni1 56.42(17) 6_444 4_554 ?
S3 Ni1 Ni1 56.42(17) 5_564 4_554 ?
Ni1 Ni1 Ni1 180.0 4 4_554 ?
S3 Ni1 La1 126.59(6) 1_455 6_444 ?
S3 Ni1 La1 127.07(6) 3_665 6_444 ?
S3 Ni1 La1 56.50(8) 2_545 6_444 ?
S3 Ni1 La1 53.40(8) 4_654 6_444 ?
S3 Ni1 La1 52.93(8) 6_444 6_444 ?
S3 Ni1 La1 123.4(3) 5_564 6_444 ?
Ni1 Ni1 La1 112.99(13) 4 6_444 ?
Ni1 Ni1 La1 67.01(13) 4_554 6_444 ?
S3 Ni1 La1 56.50(8) 1_455 5_564 ?
S3 Ni1 La1 126.59(6) 3_665 5_564 ?
S3 Ni1 La1 127.07(6) 2_545 5_564 ?
S3 Ni1 La1 123.4(3) 4_654 5_564 ?
S3 Ni1 La1 53.40(8) 6_444 5_564 ?
S3 Ni1 La1 52.93(8) 5_564 5_564 ?
Ni1 Ni1 La1 112.99(13) 4 5_564 ?
Ni1 Ni1 La1 67.01(13) 4_554 5_564 ?
La1 Ni1 La1 105.73(15) 6_444 5_564 ?
S3 Ni1 La1 127.07(6) 1_455 4_654 ?
S3 Ni1 La1 56.50(8) 3_665 4_654 ?
S3 Ni1 La1 126.59(6) 2_545 4_654 ?
S3 Ni1 La1 52.93(8) 4_654 4_654 ?
S3 Ni1 La1 123.4(3) 6_444 4_654 ?
S3 Ni1 La1 53.40(8) 5_564 4_654 ?
Ni1 Ni1 La1 112.99(13) 4 4_654 ?
Ni1 Ni1 La1 67.01(13) 4_554 4_654 ?
La1 Ni1 La1 105.73(15) 6_444 4_654 ?
La1 Ni1 La1 105.73(15) 5_564 4_654 ?
S3 Ni1 La1 52.57(9) 1_455 3_665 ?
S3 Ni1 La1 52.10(8) 3_665 3_665 ?
S3 Ni1 La1 121.5(3) 2_545 3_665 ?
S3 Ni1 La1 127.44(6) 4_654 3_665 ?
S3 Ni1 La1 127.91(5) 6_444 3_665 ?
S3 Ni1 La1 58.56(8) 5_564 3_665 ?
Ni1 Ni1 La1 65.02(13) 4 3_665 ?
Ni1 Ni1 La1 114.98(13) 4_554 3_665 ?
La1 Ni1 La1 178.0(3) 6_444 3_665 ?
La1 Ni1 La1 75.390(6) 5_564 3_665 ?
La1 Ni1 La1 75.390(6) 4_654 3_665 ?
S2 Si1 S1 111.90(11) 1_554 2_655 ?
S2 Si1 S1 111.90(11) 1_554 . ?
S1 Si1 S1 106.94(11) 2_655 . ?
S2 Si1 S1 111.89(11) 1_554 3_665 ?
S1 Si1 S1 106.94(11) 2_655 3_665 ?
S1 Si1 S1 106.94(11) . 3_665 ?
Si1 S1 La1 92.71(9) . . ?
Si1 S1 La1 89.98(9) . 3_665 ?
La1 S1 La1 110.42(7) . 3_665 ?
Si1 S1 La1 124.92(11) . 4_654 ?
La1 S1 La1 137.51(8) . 4_654 ?
La1 S1 La1 90.49(6) 3_665 4_654 ?
Si1 S2 La1 113.89(7) 1_556 2_655 ?
Si1 S2 La1 113.88(7) 1_556 3_665 ?
La1 S2 La1 104.72(8) 2_655 3_665 ?
Si1 S2 La1 113.89(7) 1_556 . ?
La1 S2 La1 104.72(8) 2_655 . ?
La1 S2 La1 104.72(8) 3_665 . ?
Ni1 S3 Ni1 67.09(5) 1_655 4_655 ?
Ni1 S3 La1 81.67(7) 1_655 . ?
Ni1 S3 La1 80.12(7) 4_655 . ?
Ni1 S3 La1 81.26(7) 1_655 3_765 ?
Ni1 S3 La1 79.72(6) 4_655 3_765 ?
La1 S3 La1 157.44(8) . 3_765 ?
Ni1 S3 La1 77.21(18) 1_655 5_664 ?
Ni1 S3 La1 144.30(19) 4_655 5_664 ?
La1 S3 La1 95.46(9) . 5_664 ?
La1 S3 La1 95.01(9) 3_765 5_664 ?
Ni1 S3 La1 143.33(19) 1_655 5_665 ?
Ni1 S3 La1 76.24(18) 4_655 5_665 ?
La1 S3 La1 92.67(9) . 5_665 ?
La1 S3 La1 92.26(8) 3_765 5_665 ?
La1 S3 La1 139.46(7) 5_664 5_665 ?

_refine_diff_density_max         1.671
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.353

####################################################################### 
# 
# 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_GA1716_La6HfSi2S14
_database_code_depnum_ccdc_archive 'CCDC 2089791'
loop_
_audit_author_name
_audit_author_address
'Kirill Kovnir'
;Iowa State University
United States of America
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2021-10-18 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            'Hf0.48 La6 S14 Si2'
_chemical_formula_weight         1424.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Hf Hf -0.5830 6.1852 '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           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                   10.3188(6)
_cell_length_b                   10.3188(6)
_cell_length_c                   5.7612(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     531.25(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7034
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      39.14

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.451
_exptl_crystal_F_000             629
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.064
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.029
_exptl_absorpt_coefficient_mu    15.644
_shelx_estimated_absorpt_T_min   0.434
_shelx_estimated_absorpt_T_max   0.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX III CMOS area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19155
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.949
_diffrn_reflns_theta_max         32.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1289
_reflns_number_gt                1151
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_max     1.000
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0047P)²+2.7719P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1289
_refine_ls_number_parameters     41
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0433
_refine_ls_wR_factor_gt          0.0415
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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 0.87746(4) 0.64259(4) 0.2334(6) 0.00980(9) Uani 1 1 d . . . . .
Hf1 Hf 0.000000 0.000000 0.000000 0.0024(5) Uani 0.243(2) 3 d S T P . .
Si1 Si 0.666667 0.333333 0.6492(8) 0.0044(6) Uani 1 3 d S T P . .
S1 S 0.88421(18) 0.40831(19) 0.5092(7) 0.0054(3) Uani 1 1 d . . . . .
S2 S 0.666667 0.333333 1.0132(8) 0.0077(5) Uani 1 3 d S T P . .
S3 S 0.7573(4) 0.8395(5) 0.2482(17) 0.0070(6) Uani 0.757(2) 1 d . . P . .
S33 S 0.090(2) 0.2688(16) 0.244(6) 0.0070(6) Uani 0.243(2) 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 S3 2.862(5) . ?
La1 S3 2.882(5) 2_765 ?
La1 S33 2.911(18) 2_665 ?
La1 S1 2.9229(18) . ?
La1 S33 2.93(3) 4_664 ?
La1 S33 2.949(19) 3_665 ?
La1 S3 2.982(9) 6_654 ?
La1 S1 3.0179(17) 2_655 ?
La1 S1 3.0467(17) 4_764 ?
La1 S33 3.05(3) 4_665 ?
La1 S2 3.0956(14) 1_554 ?
La1 S3 3.143(8) 6_655 ?
Hf1 S3 2.629(6) 2_655 ?
Hf1 S3 2.629(6) 1_445 ?
Hf1 S3 2.629(6) 3_565 ?
Hf1 S3 2.640(6) 5_454 ?
Hf1 S3 2.640(6) 4_664 ?
Hf1 S3 2.640(6) 6_544 ?
Hf1 S33 2.82(2) 3 ?
Hf1 S33 2.82(2) 2 ?
Hf1 S33 2.82(2) . ?
Hf1 S33 2.855(19) 4_554 ?
Hf1 S33 2.855(19) 6_554 ?
Hf1 S33 2.855(19) 5_554 ?
Si1 S2 2.097(4) . ?
Si1 S1 2.133(2) . ?
Si1 S1 2.133(2) 3_665 ?
Si1 S1 2.133(2) 2_655 ?
S3 S33 0.240(17) 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
S3 La1 S3 83.39(13) . 2_765 ?
S3 La1 S33 4.7(4) . 2_665 ?
S3 La1 S33 88.1(3) 2_765 2_665 ?
S3 La1 S1 140.24(17) . . ?
S3 La1 S1 111.55(13) 2_765 . ?
S33 La1 S1 138.3(6) 2_665 . ?
S3 La1 S33 80.2(4) . 4_664 ?
S3 La1 S33 79.6(4) 2_765 4_664 ?
S33 La1 S33 80.6(7) 2_665 4_664 ?
S1 La1 S33 137.3(3) . 4_664 ?
S3 La1 S33 87.9(3) . 3_665 ?
S3 La1 S33 4.5(3) 2_765 3_665 ?
S33 La1 S33 92.6(5) 2_665 3_665 ?
S1 La1 S33 108.2(5) . 3_665 ?
S33 La1 S33 80.0(7) 4_664 3_665 ?
S3 La1 S3 76.72(16) . 6_654 ?
S3 La1 S3 76.42(16) 2_765 6_654 ?
S33 La1 S3 77.4(7) 2_665 6_654 ?
S1 La1 S3 141.40(10) . 6_654 ?
S33 La1 S3 4.5(4) 4_664 6_654 ?
S33 La1 S3 77.1(7) 3_665 6_654 ?
S3 La1 S1 75.06(12) . 2_655 ?
S3 La1 S1 139.98(16) 2_765 2_655 ?
S33 La1 S1 71.4(5) 2_665 2_655 ?
S1 La1 S1 70.30(6) . 2_655 ?
S33 La1 S1 127.6(4) 4_664 2_655 ?
S33 La1 S1 142.6(6) 3_665 2_655 ?
S3 La1 S1 128.50(9) 6_654 2_655 ?
S3 La1 S1 143.96(14) . 4_764 ?
S3 La1 S1 71.02(10) 2_765 4_764 ?
S33 La1 S1 146.9(5) 2_665 4_764 ?
S1 La1 S1 74.50(3) . 4_764 ?
S33 La1 S1 70.8(4) 4_664 4_764 ?
S33 La1 S1 66.8(4) 3_665 4_764 ?
S3 La1 S1 72.94(10) 6_654 4_764 ?
S1 La1 S1 140.16(4) 2_655 4_764 ?
S3 La1 S33 77.3(4) . 4_665 ?
S3 La1 S33 76.8(4) 2_765 4_665 ?
S33 La1 S33 78.6(6) 2_665 4_665 ?
S1 La1 S33 71.3(3) . 4_665 ?
S33 La1 S33 148.9(5) 4_664 4_665 ?
S33 La1 S33 78.1(6) 3_665 4_665 ?
S3 La1 S33 144.4(3) 6_654 4_665 ?
S1 La1 S33 65.9(3) 2_655 4_665 ?
S1 La1 S33 118.9(4) 4_764 4_665 ?
S3 La1 S2 114.42(10) . 1_554 ?
S3 La1 S2 150.62(15) 2_765 1_554 ?
S33 La1 S2 110.0(4) 2_665 1_554 ?
S1 La1 S2 70.44(5) . 1_554 ?
S33 La1 S2 80.7(3) 4_664 1_554 ?
S33 La1 S2 147.3(5) 3_665 1_554 ?
S3 La1 S2 84.94(9) 6_654 1_554 ?
S1 La1 S2 69.24(5) 2_655 1_554 ?
S1 La1 S2 81.97(4) 4_764 1_554 ?
S33 La1 S2 128.3(3) 4_665 1_554 ?
S3 La1 S3 74.17(17) . 6_655 ?
S3 La1 S3 73.91(15) 2_765 6_655 ?
S33 La1 S3 75.8(6) 2_665 6_655 ?
S1 La1 S3 75.22(9) . 6_655 ?
S33 La1 S3 144.8(3) 4_664 6_655 ?
S33 La1 S3 75.4(6) 3_665 6_655 ?
S3 La1 S3 140.27(12) 6_654 6_655 ?
S1 La1 S3 68.00(9) 2_655 6_655 ?
S1 La1 S3 119.90(9) 4_764 6_655 ?
S33 La1 S3 4.1(4) 4_665 6_655 ?
S2 La1 S3 131.86(10) 1_554 6_655 ?
S3 Hf1 S3 93.2(3) 2_655 1_445 ?
S3 Hf1 S3 93.2(3) 2_655 3_565 ?
S3 Hf1 S3 93.2(3) 1_445 3_565 ?
S3 Hf1 S3 179.6(4) 2_655 5_454 ?
S3 Hf1 S3 87.03(5) 1_445 5_454 ?
S3 Hf1 S3 87.03(5) 3_565 5_454 ?
S3 Hf1 S3 87.03(5) 2_655 4_664 ?
S3 Hf1 S3 179.6(4) 1_445 4_664 ?
S3 Hf1 S3 87.03(5) 3_565 4_664 ?
S3 Hf1 S3 92.7(3) 5_454 4_664 ?
S3 Hf1 S3 87.03(5) 2_655 6_544 ?
S3 Hf1 S3 87.03(5) 1_445 6_544 ?
S3 Hf1 S3 179.6(4) 3_565 6_544 ?
S3 Hf1 S3 92.7(3) 5_454 6_544 ?
S3 Hf1 S3 92.7(3) 4_664 6_544 ?
S3 Hf1 S33 3.0(7) 2_655 3 ?
S3 Hf1 S33 95.4(5) 1_445 3 ?
S3 Hf1 S33 95.2(4) 3_565 3 ?
S3 Hf1 S33 176.6(4) 5_454 3 ?
S3 Hf1 S33 84.8(6) 4_664 3 ?
S3 Hf1 S33 85.1(6) 6_544 3 ?
S3 Hf1 S33 95.2(4) 2_655 2 ?
S3 Hf1 S33 3.0(7) 1_445 2 ?
S3 Hf1 S33 95.4(5) 3_565 2 ?
S3 Hf1 S33 85.1(6) 5_454 2 ?
S3 Hf1 S33 176.6(4) 4_664 2 ?
S3 Hf1 S33 84.8(6) 6_544 2 ?
S33 Hf1 S33 97.3(7) 3 2 ?
S3 Hf1 S33 95.4(5) 2_655 . ?
S3 Hf1 S33 95.2(4) 1_445 . ?
S3 Hf1 S33 3.0(7) 3_565 . ?
S3 Hf1 S33 84.8(6) 5_454 . ?
S3 Hf1 S33 85.1(6) 4_664 . ?
S3 Hf1 S33 176.6(4) 6_544 . ?
S33 Hf1 S33 97.3(7) 3 . ?
S33 Hf1 S33 97.3(7) 2 . ?
S3 Hf1 S33 85.4(6) 2_655 4_554 ?
S3 Hf1 S33 85.6(6) 1_445 4_554 ?
S3 Hf1 S33 178.1(5) 3_565 4_554 ?
S3 Hf1 S33 94.4(5) 5_454 4_554 ?
S3 Hf1 S33 94.1(5) 4_664 4_554 ?
S3 Hf1 S33 2.3(8) 6_544 4_554 ?
S33 Hf1 S33 83.5(2) 3 4_554 ?
S33 Hf1 S33 83.5(2) 2 4_554 ?
S33 Hf1 S33 178.8(11) . 4_554 ?
S3 Hf1 S33 178.1(5) 2_655 6_554 ?
S3 Hf1 S33 85.4(6) 1_445 6_554 ?
S3 Hf1 S33 85.6(6) 3_565 6_554 ?
S3 Hf1 S33 2.3(8) 5_454 6_554 ?
S3 Hf1 S33 94.4(5) 4_664 6_554 ?
S3 Hf1 S33 94.1(5) 6_544 6_554 ?
S33 Hf1 S33 178.8(11) 3 6_554 ?
S33 Hf1 S33 83.5(2) 2 6_554 ?
S33 Hf1 S33 83.5(2) . 6_554 ?
S33 Hf1 S33 95.8(8) 4_554 6_554 ?
S3 Hf1 S33 85.6(6) 2_655 5_554 ?
S3 Hf1 S33 178.1(5) 1_445 5_554 ?
S3 Hf1 S33 85.4(6) 3_565 5_554 ?
S3 Hf1 S33 94.1(5) 5_454 5_554 ?
S3 Hf1 S33 2.3(8) 4_664 5_554 ?
S3 Hf1 S33 94.4(5) 6_544 5_554 ?
S33 Hf1 S33 83.5(2) 3 5_554 ?
S33 Hf1 S33 178.8(11) 2 5_554 ?
S33 Hf1 S33 83.5(2) . 5_554 ?
S33 Hf1 S33 95.8(8) 4_554 5_554 ?
S33 Hf1 S33 95.8(8) 6_554 5_554 ?
S2 Si1 S1 112.21(9) . . ?
S2 Si1 S1 112.21(9) . 3_665 ?
S1 Si1 S1 106.60(10) . 3_665 ?
S2 Si1 S1 112.21(9) . 2_655 ?
S1 Si1 S1 106.60(10) . 2_655 ?
S1 Si1 S1 106.60(10) 3_665 2_655 ?
Si1 S1 La1 92.84(7) . . ?
Si1 S1 La1 90.24(7) . 3_665 ?
La1 S1 La1 110.82(6) . 3_665 ?
Si1 S1 La1 124.82(10) . 4_765 ?
La1 S1 La1 136.73(6) . 4_765 ?
La1 S1 La1 91.38(5) 3_665 4_765 ?
Si1 S2 La1 114.19(6) . 3_666 ?
Si1 S2 La1 114.19(6) . 1_556 ?
La1 S2 La1 104.37(6) 3_666 1_556 ?
Si1 S2 La1 114.19(5) . 2_656 ?
La1 S2 La1 104.37(6) 3_666 2_656 ?
La1 S2 La1 104.37(6) 1_556 2_656 ?
S33 S3 Hf1 141(10) 2_665 1_665 ?
S33 S3 Hf1 152(10) 2_665 4_665 ?
Hf1 S3 Hf1 66.27(8) 1_665 4_665 ?
S33 S3 La1 99(6) 2_665 . ?
Hf1 S3 La1 79.43(13) 1_665 . ?
Hf1 S3 La1 81.37(12) 4_665 . ?
S33 S3 La1 104(5) 2_665 3_675 ?
Hf1 S3 La1 79.06(13) 1_665 3_675 ?
Hf1 S3 La1 80.99(14) 4_665 3_675 ?
La1 S3 La1 156.32(14) . 3_675 ?
S33 S3 La1 75(10) 2_665 5_565 ?
Hf1 S3 La1 143.4(3) 1_665 5_565 ?
Hf1 S3 La1 77.1(2) 4_665 5_565 ?
La1 S3 La1 95.9(2) . 5_565 ?
La1 S3 La1 95.5(2) 3_675 5_565 ?
S33 S3 La1 65(10) 2_665 5_564 ?
Hf1 S3 La1 76.4(2) 1_665 5_564 ?
Hf1 S3 La1 142.6(3) 4_665 5_564 ?
La1 S3 La1 92.4(2) . 5_564 ?
La1 S3 La1 92.05(19) 3_675 5_564 ?
La1 S3 La1 140.27(12) 5_565 5_564 ?
S3 S33 Hf1 35(9) 3_565 . ?
S3 S33 Hf1 26(9) 3_565 4 ?
Hf1 S33 Hf1 61.0(3) . 4 ?
S3 S33 La1 76(5) 3_565 3_565 ?
Hf1 S33 La1 75.6(5) . 3_565 ?
Hf1 S33 La1 77.0(4) 4 3_565 ?
S3 S33 La1 100(10) 3_565 4_665 ?
Hf1 S33 La1 135.8(8) . 4_665 ?
Hf1 S33 La1 74.8(7) 4 4_665 ?
La1 S33 La1 96.0(8) 3_565 4_665 ?
S3 S33 La1 72(5) 3_565 2_655 ?
Hf1 S33 La1 75.0(5) . 2_655 ?
Hf1 S33 La1 76.4(4) 4 2_655 ?
La1 S33 La1 147.3(6) 3_565 2_655 ?
La1 S33 La1 95.2(8) 4_665 2_655 ?
S3 S33 La1 111(10) 3_565 4_664 ?
Hf1 S33 La1 75.3(8) . 4_664 ?
Hf1 S33 La1 136.3(9) 4 4_664 ?
La1 S33 La1 93.4(8) 3_565 4_664 ?
La1 S33 La1 148.9(5) 4_665 4_664 ?
La1 S33 La1 92.7(7) 2_655 4_664 ?

_refine_diff_density_max         1.052
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.235

####################################################################### 
# 
# 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_GA1625_La6Au2Si2S14
_database_code_depnum_ccdc_archive 'CCDC 2089789'
loop_
_audit_author_name
_audit_author_address
'Kirill Kovnir'
;Iowa State University
United States of America
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2021-10-18 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            'Au0.96 La3 S7 Si'
_chemical_formula_weight         857.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Au Au -2.0133 8.8022 '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           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                   10.3804(15)
_cell_length_b                   10.3804(15)
_cell_length_c                   5.8250(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     543.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9994
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      33.18

_exptl_crystal_description       block
_exptl_crystal_colour            gold
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.238
_exptl_crystal_F_000             745
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.029
_exptl_absorpt_coefficient_mu    25.789
_shelx_estimated_absorpt_T_min   0.258
_shelx_estimated_absorpt_T_max   0.522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX III CMOS area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12874
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.926
_diffrn_reflns_theta_max         33.157
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             1372
_reflns_number_gt                1302
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.976

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_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          
;
 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)+(0.0071P)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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00278(13)
_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   0.012(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1372
_refine_ls_number_parameters     39
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0150
_refine_ls_R_factor_gt           0.0127
_refine_ls_wR_factor_ref         0.0250
_refine_ls_wR_factor_gt          0.0247
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.967
_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
Au1 Au 0.000000 0.000000 0.000000 0.00404(7) Uani 0.9528(13) 3 d S T P . .
La1 La 0.35848(2) 0.12237(2) -0.02277(7) 0.00346(6) Uani 1 1 d . . . . .
Si1 Si 0.666667 0.333333 -0.6083(3) 0.0042(3) Uani 1 3 d S T P . .
S1 S 0.666667 0.333333 -0.2477(4) 0.0046(3) Uani 1 3 d S T P . .
S2 S 0.88343(11) 0.47373(11) -0.7495(2) 0.00410(17) Uani 1 1 d . . . . .
S3 S 0.17608(9) 0.26476(9) -0.01182(19) 0.00495(14) 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
Au1 S3 2.4239(9) 2 ?
Au1 S3 2.4239(9) . ?
Au1 S3 2.4240(9) 3 ?
Au1 Au1 2.9125(7) 4_554 ?
Au1 Au1 2.9125(7) 4 ?
Au1 La1 3.2789(5) . ?
Au1 La1 3.2789(5) 3 ?
Au1 La1 3.2789(5) 2 ?
La1 S2 2.9109(11) 3_666 ?
La1 S3 2.9278(9) . ?
La1 S3 2.9613(9) 3 ?
La1 S3 2.9739(13) 5_554 ?
La1 S2 3.0445(11) 2_656 ?
La1 S2 3.0818(11) 6_545 ?
La1 S3 3.0962(13) 5 ?
La1 S1 3.1211(10) . ?
Si1 S1 2.100(3) . ?
Si1 S2 2.1410(13) 3_665 ?
Si1 S2 2.1410(13) . ?
Si1 S2 2.1410(13) 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
S3 Au1 S3 119.920(3) 2 . ?
S3 Au1 S3 119.919(3) 2 3 ?
S3 Au1 S3 119.920(3) . 3 ?
S3 Au1 Au1 88.37(3) 2 4_554 ?
S3 Au1 Au1 88.37(3) . 4_554 ?
S3 Au1 Au1 88.37(3) 3 4_554 ?
S3 Au1 Au1 91.63(3) 2 4 ?
S3 Au1 Au1 91.63(3) . 4 ?
S3 Au1 Au1 91.63(3) 3 4 ?
Au1 Au1 Au1 180.0 4_554 4 ?
S3 Au1 La1 176.03(3) 2 . ?
S3 Au1 La1 59.553(19) . . ?
S3 Au1 La1 60.376(19) 3 . ?
Au1 Au1 La1 87.681(7) 4_554 . ?
Au1 Au1 La1 92.319(7) 4 . ?
S3 Au1 La1 60.375(19) 2 3 ?
S3 Au1 La1 176.03(3) . 3 ?
S3 Au1 La1 59.553(19) 3 3 ?
Au1 Au1 La1 87.681(7) 4_554 3 ?
Au1 Au1 La1 92.319(7) 4 3 ?
La1 Au1 La1 119.837(1) . 3 ?
S3 Au1 La1 59.554(19) 2 2 ?
S3 Au1 La1 60.376(19) . 2 ?
S3 Au1 La1 176.03(3) 3 2 ?
Au1 Au1 La1 87.681(7) 4_554 2 ?
Au1 Au1 La1 92.319(7) 4 2 ?
La1 Au1 La1 119.838(1) . 2 ?
La1 Au1 La1 119.838(1) 3 2 ?
S2 La1 S3 138.46(3) 3_666 . ?
S2 La1 S3 109.01(3) 3_666 3 ?
S3 La1 S3 90.90(3) . 3 ?
S2 La1 S3 138.30(3) 3_666 5_554 ?
S3 La1 S3 79.87(3) . 5_554 ?
S3 La1 S3 79.33(3) 3 5_554 ?
S2 La1 S2 70.15(4) 3_666 2_656 ?
S3 La1 S2 72.04(3) . 2_656 ?
S3 La1 S2 142.39(3) 3 2_656 ?
S3 La1 S2 127.55(3) 5_554 2_656 ?
S2 La1 S2 74.97(2) 3_666 6_545 ?
S3 La1 S2 146.20(3) . 6_545 ?
S3 La1 S2 67.71(3) 3 6_545 ?
S3 La1 S2 70.90(3) 5_554 6_545 ?
S2 La1 S2 140.19(2) 2_656 6_545 ?
S2 La1 S3 71.84(3) 3_666 5 ?
S3 La1 S3 77.88(3) . 5 ?
S3 La1 S3 77.39(3) 3 5 ?
S3 La1 S3 147.32(3) 5_554 5 ?
S2 La1 S3 66.52(3) 2_656 5 ?
S2 La1 S3 119.46(3) 6_545 5 ?
S2 La1 S1 71.11(3) 3_666 . ?
S3 La1 S1 110.466(19) . . ?
S3 La1 S1 147.62(3) 3 . ?
S3 La1 S1 80.83(4) 5_554 . ?
S2 La1 S1 69.42(3) 2_656 . ?
S2 La1 S1 81.72(3) 6_545 . ?
S3 La1 S1 129.55(4) 5 . ?
S2 La1 Au1 139.43(2) 3_666 . ?
S3 La1 Au1 45.540(17) . . ?
S3 La1 Au1 45.361(17) 3 . ?
S3 La1 Au1 75.643(19) 5_554 . ?
S2 La1 Au1 109.93(2) 2_656 . ?
S2 La1 Au1 108.943(19) 6_545 . ?
S3 La1 Au1 71.683(18) 5 . ?
S1 La1 Au1 148.80(2) . . ?
S1 Si1 S2 112.59(5) . 3_665 ?
S1 Si1 S2 112.59(5) . . ?
S2 Si1 S2 106.18(6) 3_665 . ?
S1 Si1 S2 112.59(5) . 2_655 ?
S2 Si1 S2 106.18(6) 3_665 2_655 ?
S2 Si1 S2 106.18(6) . 2_655 ?
Si1 S1 La1 114.82(3) . 2_655 ?
Si1 S1 La1 114.82(3) . 3_665 ?
La1 S1 La1 103.63(4) 2_655 3_665 ?
Si1 S1 La1 114.82(3) . . ?
La1 S1 La1 103.63(4) 2_655 . ?
La1 S1 La1 103.63(4) 3_665 . ?
Si1 S2 La1 93.66(4) . 2_654 ?
Si1 S2 La1 90.00(4) . 3_664 ?
La1 S2 La1 110.92(4) 2_654 3_664 ?
Si1 S2 La1 123.99(6) . 5_664 ?
La1 S2 La1 136.73(4) 2_654 5_664 ?
La1 S2 La1 91.38(3) 3_664 5_664 ?
Au1 S3 La1 74.91(2) . . ?
Au1 S3 La1 74.26(2) . 2 ?
La1 S3 La1 148.98(3) . 2 ?
Au1 S3 La1 105.04(4) . 6 ?
La1 S3 La1 95.94(3) . 6 ?
La1 S3 La1 95.22(3) 2 6 ?
Au1 S3 La1 107.62(4) . 6_554 ?
La1 S3 La1 93.35(3) . 6_554 ?
La1 S3 La1 92.69(3) 2 6_554 ?
La1 S3 La1 147.32(3) 6 6_554 ?

_refine_diff_density_max         1.814
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.168

####################################################################### 
# 
# 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_GA1352_La6Cu2Si2S14
_database_code_depnum_ccdc_archive 'CCDC 2089794'
loop_
_audit_author_name
_audit_author_address
'Kirill Kovnir'
;Iowa State University
United States of America
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2021-10-18 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            'Cu0.99 La3 S7 Si'
_chemical_formula_weight         731.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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           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                   10.3231(14)
_cell_length_b                   10.3231(14)
_cell_length_c                   5.7991(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     535.19(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      33.18

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.541
_exptl_crystal_F_000             651
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    15.074
_shelx_estimated_absorpt_T_min   0.347
_shelx_estimated_absorpt_T_max   0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX III CMOS area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12991
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.278
_diffrn_reflns_theta_max         33.170
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1362
_reflns_number_gt                1320
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_max     0.997
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_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          
;
 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)+(0.0041P)²+0.0229P] 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       0.00433(19)
_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   0.026(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1362
_refine_ls_number_parameters     39
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0126
_refine_ls_R_factor_gt           0.0116
_refine_ls_wR_factor_ref         0.0229
_refine_ls_wR_factor_gt          0.0226
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_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 0.23392(2) 0.35737(2) 0.02208(14) 0.00255(4) Uani 1 1 d . . . . .
Cu1 Cu 0.000000 0.000000 0.000000 0.00372(16) Uani 0.984(2) 3 d S T P . .
Si1 Si 0.333333 0.666667 -0.3934(3) 0.0031(2) Uani 1 3 d S T P . .
S1 S 0.47428(7) 0.58934(8) -0.2543(2) 0.00344(12) Uani 1 1 d . . . . .
S2 S 0.333333 0.666667 -0.7559(3) 0.0039(2) Uani 1 3 d S T P . .
S3 S -0.08542(7) 0.16496(7) 0.0107(2) 0.00355(11) 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
La1 S3 2.8756(7) . ?
La1 S3 2.8968(7) 3 ?
La1 S1 2.9186(8) . ?
La1 S3 2.9950(10) 5 ?
La1 S1 3.0377(8) 3_565 ?
La1 S1 3.0660(8) 4_665 ?
La1 S2 3.1030(6) 1_556 ?
La1 S3 3.1200(10) 5_554 ?
La1 Cu1 3.2479(5) . ?
Cu1 S3 2.2765(6) 3 ?
Cu1 S3 2.2766(6) 2 ?
Cu1 S3 2.2766(6) . ?
Cu1 Cu1 2.8995(4) 4 ?
Cu1 Cu1 2.8995(4) 4_554 ?
Si1 S2 2.1020(18) . ?
Si1 S1 2.1369(9) 2_665 ?
Si1 S1 2.1369(9) 3_565 ?
Si1 S1 2.1370(9) . ?

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 La1 S3 86.13(2) . 3 ?
S3 La1 S1 139.89(2) . . ?
S3 La1 S1 110.18(2) 3 . ?
S3 La1 S3 77.76(2) . 5 ?
S3 La1 S3 77.433(19) 3 5 ?
S1 La1 S3 140.353(19) . 5 ?
S3 La1 S1 74.429(19) . 3_565 ?
S3 La1 S1 141.14(2) 3 3_565 ?
S1 La1 S1 70.23(3) . 3_565 ?
S3 La1 S1 128.367(19) 5 3_565 ?
S3 La1 S1 144.86(2) . 4_665 ?
S3 La1 S1 69.827(18) 3 4_665 ?
S1 La1 S1 74.284(15) . 4_665 ?
S3 La1 S1 72.366(19) 5 4_665 ?
S1 La1 S1 139.655(18) 3_565 4_665 ?
S3 La1 S2 113.289(14) . 1_556 ?
S3 La1 S2 149.00(2) 3 1_556 ?
S1 La1 S2 71.07(2) . 1_556 ?
S3 La1 S2 83.24(2) 5 1_556 ?
S1 La1 S2 69.55(2) 3_565 1_556 ?
S1 La1 S2 81.377(17) 4_665 1_556 ?
S3 La1 S3 75.748(19) . 5_554 ?
S3 La1 S3 75.454(19) 3 5_554 ?
S1 La1 S3 73.64(2) . 5_554 ?
S3 La1 S3 143.00(2) 5 5_554 ?
S1 La1 S3 67.361(19) 3_565 5_554 ?
S1 La1 S3 119.690(19) 4_665 5_554 ?
S2 La1 S3 131.16(2) 1_556 5_554 ?
S3 La1 Cu1 43.116(11) . . ?
S3 La1 Cu1 43.019(11) 3 . ?
S1 La1 Cu1 138.984(18) . . ?
S3 La1 Cu1 73.368(19) 5 . ?
S1 La1 Cu1 110.208(15) 3_565 . ?
S1 La1 Cu1 109.043(15) 4_665 . ?
S2 La1 Cu1 149.390(18) 1_556 . ?
S3 La1 Cu1 69.632(18) 5_554 . ?
S3 Cu1 S3 119.928(3) 3 2 ?
S3 Cu1 S3 119.926(3) 3 . ?
S3 Cu1 S3 119.925(3) 2 . ?
S3 Cu1 Cu1 88.44(3) 3 4 ?
S3 Cu1 Cu1 88.44(3) 2 4 ?
S3 Cu1 Cu1 88.44(3) . 4 ?
S3 Cu1 Cu1 91.56(3) 3 4_554 ?
S3 Cu1 Cu1 91.56(3) 2 4_554 ?
S3 Cu1 Cu1 91.56(3) . 4_554 ?
Cu1 Cu1 Cu1 180.0 4 4_554 ?
S3 Cu1 La1 176.17(4) 3 2 ?
S3 Cu1 La1 59.692(15) 2 2 ?
S3 Cu1 La1 60.240(15) . 2 ?
Cu1 Cu1 La1 87.741(14) 4 2 ?
Cu1 Cu1 La1 92.259(14) 4_554 2 ?
S3 Cu1 La1 59.694(15) 3 3 ?
S3 Cu1 La1 60.241(15) 2 3 ?
S3 Cu1 La1 176.17(4) . 3 ?
Cu1 Cu1 La1 87.741(14) 4 3 ?
Cu1 Cu1 La1 92.259(14) 4_554 3 ?
La1 Cu1 La1 119.846(2) 2 3 ?
S3 Cu1 La1 60.240(15) 3 . ?
S3 Cu1 La1 176.17(4) 2 . ?
S3 Cu1 La1 59.693(15) . . ?
Cu1 Cu1 La1 87.740(14) 4 . ?
Cu1 Cu1 La1 92.260(14) 4_554 . ?
La1 Cu1 La1 119.846(2) 2 . ?
La1 Cu1 La1 119.846(2) 3 . ?
S2 Si1 S1 112.18(4) . 2_665 ?
S2 Si1 S1 112.18(4) . 3_565 ?
S1 Si1 S1 106.63(4) 2_665 3_565 ?
S2 Si1 S1 112.18(4) . . ?
S1 Si1 S1 106.63(4) 2_665 . ?
S1 Si1 S1 106.63(4) 3_565 . ?
Si1 S1 La1 93.18(3) . . ?
Si1 S1 La1 89.92(3) . 2_665 ?
La1 S1 La1 110.36(3) . 2_665 ?
Si1 S1 La1 124.38(4) . 4_664 ?
La1 S1 La1 137.34(2) . 4_664 ?
La1 S1 La1 90.959(19) 2_665 4_664 ?
Si1 S2 La1 114.52(2) . 3_564 ?
Si1 S2 La1 114.52(2) . 1_554 ?
La1 S2 La1 103.99(3) 3_564 1_554 ?
Si1 S2 La1 114.52(2) . 2_664 ?
La1 S2 La1 103.99(3) 3_564 2_664 ?
La1 S2 La1 103.99(3) 1_554 2_664 ?
Cu1 S3 La1 77.190(16) . . ?
Cu1 S3 La1 76.741(17) . 2 ?
La1 S3 La1 153.71(2) . 2 ?
Cu1 S3 La1 107.33(4) . 6_554 ?
La1 S3 La1 95.67(2) . 6_554 ?
La1 S3 La1 95.22(2) 2 6_554 ?
Cu1 S3 La1 109.67(4) . 6 ?
La1 S3 La1 92.99(2) . 6 ?
La1 S3 La1 92.58(2) 2 6 ?
La1 S3 La1 143.00(2) 6_554 6 ?

_refine_diff_density_max         0.622
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.131

####################################################################### 
# 
# 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_GA1691_La6VSi2S14
_database_code_depnum_ccdc_archive 'CCDC 2089797'
loop_
_audit_author_name
_audit_author_address
'Kirill Kovnir'
;Iowa State University
United States of America
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2021-10-18 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            'La6 S14 Si2 V0.77'
_chemical_formula_weight         1377.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
V V 0.3005 0.5294 '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                   10.2960(4)
_cell_length_b                   10.2960(4)
_cell_length_c                   5.7356(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     526.56(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      40.24

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.345
_exptl_crystal_F_000             612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.052
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    13.704
_shelx_estimated_absorpt_T_min   0.536
_shelx_estimated_absorpt_T_max   0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX III CMOS area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27492
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.284
_diffrn_reflns_theta_max         36.998
_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 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1789
_reflns_number_gt                1630
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_max     1.000
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0122P)²+1.0180P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 697 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1789
_refine_ls_number_parameters     40
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_ref         0.0361
_refine_ls_wR_factor_gt          0.0351
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 0.76668(2) 0.64311(2) 0.2642(9) 0.00543(4) Uani 1 1 d . . . . .
V1 V 0.000000 0.000000 0.000000 0.0024(6) Uani 0.387(5) 3 d S T P . .
Si1 Si 0.666667 0.333333 -0.1524(10) 0.0040(3) Uani 1 3 d S T P . .
S1 S 0.52454(11) 0.41000(11) -0.0134(9) 0.00487(15) Uani 1 1 d . . . . .
S2 S 0.666667 0.333333 -0.5171(10) 0.0060(3) Uani 1 3 d S T P . .
S3 S 0.0794(3) 0.8466(3) 0.2500(14) 0.0059(3) Uani 0.613(5) 1 d . . P . .
S33 S 0.1697(5) 0.2586(5) 0.2539(18) 0.0059(3) Uani 0.387(5) 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 S3 2.831(3) 1_655 ?
La1 S3 2.856(2) 3_565 ?
La1 S33 2.886(4) 3_665 ?
La1 S33 2.899(4) 2_665 ?
La1 S1 2.9199(10) . ?
La1 S33 2.946(9) 4_665 ?
La1 S3 3.004(5) 5 ?
La1 S1 3.0198(10) 3_665 ?
La1 S1 3.0460(10) 4_665 ?
La1 S33 3.058(9) 4_664 ?
La1 S2 3.0859(8) 1_556 ?
La1 S3 3.155(5) 5_554 ?
V1 S3 2.551(5) 5_444 ?
V1 S3 2.551(5) 6_654 ?
V1 S3 2.551(5) 4_564 ?
V1 S3 2.551(5) 2_665 ?
V1 S3 2.551(5) 3_455 ?
V1 S3 2.551(5) 1_545 ?
V1 S33 2.736(7) 6_554 ?
V1 S33 2.736(7) 4_554 ?
V1 S33 2.736(7) 5_554 ?
V1 S33 2.759(6) 3 ?
V1 S33 2.759(6) . ?
V1 S33 2.759(6) 2 ?
Si1 S2 2.092(3) . ?
Si1 S1 2.1344(12) . ?
Si1 S1 2.1344(12) 3_665 ?
Si1 S1 2.1344(12) 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
S3 La1 S3 79.98(9) 1_655 3_565 ?
S3 La1 S33 4.57(11) 1_655 3_665 ?
S3 La1 S33 84.53(8) 3_565 3_665 ?
S3 La1 S33 84.56(9) 1_655 2_665 ?
S3 La1 S33 4.59(10) 3_565 2_665 ?
S33 La1 S33 89.11(16) 3_665 2_665 ?
S3 La1 S1 141.29(10) 1_655 . ?
S3 La1 S1 112.38(8) 3_565 . ?
S33 La1 S1 139.62(18) 3_665 . ?
S33 La1 S1 108.97(14) 2_665 . ?
S3 La1 S33 78.34(16) 1_655 4_665 ?
S3 La1 S33 78.15(15) 3_565 4_665 ?
S33 La1 S33 78.82(18) 3_665 4_665 ?
S33 La1 S33 78.63(19) 2_665 4_665 ?
S1 La1 S33 138.92(9) . 4_665 ?
S3 La1 S3 75.13(9) 1_655 5 ?
S3 La1 S3 74.78(10) 3_565 5 ?
S33 La1 S3 75.9(2) 3_665 5 ?
S33 La1 S3 75.5(2) 2_665 5 ?
S1 La1 S3 142.66(6) . 5 ?
S33 La1 S3 4.38(12) 4_665 5 ?
S3 La1 S1 76.84(7) 1_655 3_665 ?
S3 La1 S1 139.30(10) 3_565 3_665 ?
S33 La1 S1 73.27(14) 3_665 3_665 ?
S33 La1 S1 142.02(16) 2_665 3_665 ?
S1 La1 S1 70.50(4) . 3_665 ?
S33 La1 S1 127.93(8) 4_665 3_665 ?
S3 La1 S1 128.98(5) 5 3_665 ?
S3 La1 S1 142.93(8) 1_655 4_665 ?
S3 La1 S1 72.59(7) 3_565 4_665 ?
S33 La1 S1 145.90(16) 3_665 4_665 ?
S33 La1 S1 68.31(10) 2_665 4_665 ?
S1 La1 S1 73.833(18) . 4_665 ?
S33 La1 S1 72.06(9) 4_665 4_665 ?
S3 La1 S1 73.94(6) 5 4_665 ?
S1 La1 S1 139.63(3) 3_665 4_665 ?
S3 La1 S33 75.62(17) 1_655 4_664 ?
S3 La1 S33 75.46(17) 3_565 4_664 ?
S33 La1 S33 77.01(17) 3_665 4_664 ?
S33 La1 S33 76.83(16) 2_665 4_664 ?
S1 La1 S33 72.78(10) . 4_664 ?
S33 La1 S33 145.56(16) 4_665 4_664 ?
S3 La1 S33 141.18(13) 5 4_664 ?
S1 La1 S33 66.66(9) 3_665 4_664 ?
S1 La1 S33 119.28(8) 4_665 4_664 ?
S3 La1 S2 116.42(7) 1_655 1_556 ?
S3 La1 S2 151.45(10) 3_565 1_556 ?
S33 La1 S2 112.12(10) 3_665 1_556 ?
S33 La1 S2 148.17(14) 2_665 1_556 ?
S1 La1 S2 70.46(3) . 1_556 ?
S33 La1 S2 82.48(9) 4_665 1_556 ?
S3 La1 S2 86.64(6) 5 1_556 ?
S1 La1 S2 69.19(3) 3_665 1_556 ?
S1 La1 S2 81.62(2) 4_665 1_556 ?
S33 La1 S2 129.53(10) 4_664 1_556 ?
S3 La1 S3 72.76(10) 1_655 5_554 ?
S3 La1 S3 72.45(9) 3_565 5_554 ?
S33 La1 S3 74.4(2) 3_665 5_554 ?
S33 La1 S3 74.0(2) 2_665 5_554 ?
S1 La1 S3 76.47(5) . 5_554 ?
S33 La1 S3 141.61(10) 4_665 5_554 ?
S3 La1 S3 137.23(8) 5 5_554 ?
S1 La1 S3 68.95(5) 3_665 5_554 ?
S1 La1 S3 119.88(5) 4_665 5_554 ?
S33 La1 S3 3.94(14) 4_664 5_554 ?
S2 La1 S3 133.11(6) 1_556 5_554 ?
S3 V1 S3 91.5(2) 5_444 6_654 ?
S3 V1 S3 91.5(2) 5_444 4_564 ?
S3 V1 S3 91.5(2) 6_654 4_564 ?
S3 V1 S3 180.0(3) 5_444 2_665 ?
S3 V1 S3 88.50(4) 6_654 2_665 ?
S3 V1 S3 88.50(4) 4_564 2_665 ?
S3 V1 S3 88.50(4) 5_444 3_455 ?
S3 V1 S3 180.0(3) 6_654 3_455 ?
S3 V1 S3 88.50(4) 4_564 3_455 ?
S3 V1 S3 91.5(2) 2_665 3_455 ?
S3 V1 S3 88.50(4) 5_444 1_545 ?
S3 V1 S3 88.50(4) 6_654 1_545 ?
S3 V1 S3 180.0(3) 4_564 1_545 ?
S3 V1 S3 91.5(2) 2_665 1_545 ?
S3 V1 S3 91.5(2) 3_455 1_545 ?
S3 V1 S33 93.57(18) 5_444 6_554 ?
S3 V1 S33 93.80(17) 6_654 6_554 ?
S3 V1 S33 3.1(3) 4_564 6_554 ?
S3 V1 S33 86.4(2) 2_665 6_554 ?
S3 V1 S33 86.20(19) 3_455 6_554 ?
S3 V1 S33 176.9(2) 1_545 6_554 ?
S3 V1 S33 3.1(3) 5_444 4_554 ?
S3 V1 S33 93.57(18) 6_654 4_554 ?
S3 V1 S33 93.80(17) 4_564 4_554 ?
S3 V1 S33 176.9(2) 2_665 4_554 ?
S3 V1 S33 86.4(2) 3_455 4_554 ?
S3 V1 S33 86.20(19) 1_545 4_554 ?
S33 V1 S33 95.8(2) 6_554 4_554 ?
S3 V1 S33 93.80(17) 5_444 5_554 ?
S3 V1 S33 3.1(3) 6_654 5_554 ?
S3 V1 S33 93.58(18) 4_564 5_554 ?
S3 V1 S33 86.20(19) 2_665 5_554 ?
S3 V1 S33 176.9(2) 3_455 5_554 ?
S3 V1 S33 86.4(2) 1_545 5_554 ?
S33 V1 S33 95.8(2) 6_554 5_554 ?
S33 V1 S33 95.8(2) 4_554 5_554 ?
S3 V1 S33 87.0(2) 5_444 3 ?
S3 V1 S33 86.8(2) 6_654 3 ?
S3 V1 S33 177.7(2) 4_564 3 ?
S3 V1 S33 93.01(17) 2_665 3 ?
S3 V1 S33 93.24(18) 3_455 3 ?
S3 V1 S33 2.3(3) 1_545 3 ?
S33 V1 S33 179.2(4) 6_554 3 ?
S33 V1 S33 84.75(6) 4_554 3 ?
S33 V1 S33 84.75(6) 5_554 3 ?
S3 V1 S33 177.7(2) 5_444 . ?
S3 V1 S33 87.0(2) 6_654 . ?
S3 V1 S33 86.8(2) 4_564 . ?
S3 V1 S33 2.3(3) 2_665 . ?
S3 V1 S33 93.01(17) 3_455 . ?
S3 V1 S33 93.24(18) 1_545 . ?
S33 V1 S33 84.75(6) 6_554 . ?
S33 V1 S33 179.2(4) 4_554 . ?
S33 V1 S33 84.75(6) 5_554 . ?
S33 V1 S33 94.7(3) 3 . ?
S3 V1 S33 86.8(2) 5_444 2 ?
S3 V1 S33 177.7(2) 6_654 2 ?
S3 V1 S33 87.0(2) 4_564 2 ?
S3 V1 S33 93.24(18) 2_665 2 ?
S3 V1 S33 2.3(3) 3_455 2 ?
S3 V1 S33 93.02(17) 1_545 2 ?
S33 V1 S33 84.75(6) 6_554 2 ?
S33 V1 S33 84.75(6) 4_554 2 ?
S33 V1 S33 179.2(4) 5_554 2 ?
S33 V1 S33 94.7(3) 3 2 ?
S33 V1 S33 94.7(3) . 2 ?
S2 Si1 S1 111.94(5) . . ?
S2 Si1 S1 111.94(5) . 3_665 ?
S1 Si1 S1 106.89(6) . 3_665 ?
S2 Si1 S1 111.94(5) . 2_655 ?
S1 Si1 S1 106.89(6) . 2_655 ?
S1 Si1 S1 106.89(6) 3_665 2_655 ?
Si1 S1 La1 92.65(4) . . ?
Si1 S1 La1 89.92(4) . 2_655 ?
La1 S1 La1 110.59(3) . 2_655 ?
Si1 S1 La1 124.92(6) . 4_664 ?
La1 S1 La1 137.32(3) . 4_664 ?
La1 S1 La1 90.85(3) 2_655 4_664 ?
Si1 S2 La1 113.99(3) . 3_664 ?
Si1 S2 La1 113.99(3) . 2_654 ?
La1 S2 La1 104.60(4) 3_664 2_654 ?
Si1 S2 La1 113.99(3) . 1_554 ?
La1 S2 La1 104.60(4) 3_664 1_554 ?
La1 S2 La1 104.60(4) 2_654 1_554 ?
V1 S3 V1 68.40(6) 4_565 1_565 ?
V1 S3 La1 81.05(9) 4_565 1_455 ?
V1 S3 La1 82.91(8) 1_565 1_455 ?
V1 S3 La1 80.57(8) 4_565 2_665 ?
V1 S3 La1 82.42(9) 1_565 2_665 ?
La1 S3 La1 159.72(9) 1_455 2_665 ?
V1 S3 La1 146.1(2) 4_565 6_554 ?
V1 S3 La1 77.73(18) 1_565 6_554 ?
La1 S3 La1 95.50(11) 1_455 6_554 ?
La1 S3 La1 94.98(13) 2_665 6_554 ?
V1 S3 La1 76.63(18) 4_565 6 ?
V1 S3 La1 145.03(19) 1_565 6 ?
La1 S3 La1 92.24(13) 1_455 6 ?
La1 S3 La1 91.78(11) 2_665 6 ?
La1 S3 La1 137.23(8) 6_554 6 ?
S3 S33 V1 37(3) 2_665 4 ?
S3 S33 V1 26(3) 2_665 . ?
V1 S33 V1 62.92(9) 4 . ?
S3 S33 La1 74.1(15) 2_665 2_655 ?
V1 S33 La1 77.05(14) 4 2_655 ?
V1 S33 La1 78.40(11) . 2_655 ?
S3 S33 La1 77.1(15) 2_665 3_565 ?
V1 S33 La1 76.84(14) 4 3_565 ?
V1 S33 La1 78.19(12) . 3_565 ?
La1 S33 La1 150.77(17) 2_655 3_565 ?
S3 S33 La1 102(4) 2_665 4_664 ?
V1 S33 La1 138.6(2) 4 4_664 ?
V1 S33 La1 75.7(2) . 4_664 ?
La1 S33 La1 95.6(2) 2_655 4_664 ?
La1 S33 La1 95.3(2) 3_565 4_664 ?
S3 S33 La1 112(4) 2_665 4_665 ?
V1 S33 La1 75.8(2) 4 4_665 ?
V1 S33 La1 138.8(3) . 4_665 ?
La1 S33 La1 93.2(2) 2_655 4_665 ?
La1 S33 La1 93.0(2) 3_565 4_665 ?
La1 S33 La1 145.55(16) 4_664 4_665 ?

_refine_diff_density_max         2.023
_refine_diff_density_min         -1.833
_refine_diff_density_rms         0.208

####################################################################### 
# 
# 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_GA1611_La6Au2Ge2S14
_database_code_depnum_ccdc_archive 'CCDC 2089786'
loop_
_audit_author_name
_audit_author_address
'Kirill Kovnir'
;Iowa State University
United States of America
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2021-10-18 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            'Au0.99 Ge La3 S7'
_chemical_formula_weight         907.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Au Au -2.0133 8.8022 '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'

_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                   10.3905(16)
_cell_length_b                   10.3905(16)
_cell_length_c                   5.8848(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     550.22(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      33.24

_exptl_crystal_description       block
_exptl_crystal_colour            gold
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.479
_exptl_crystal_F_000             786
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    28.446
_shelx_estimated_absorpt_T_min   0.224
_shelx_estimated_absorpt_T_max   0.330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX III CMOS area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16400
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.922
_diffrn_reflns_theta_max         33.176
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             1364
_reflns_number_gt                1348
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_max     0.947
_reflns_Friedel_fraction_full    0.933

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_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          
;
 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)] 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       0.00573(18)
_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   0.019(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1364
_refine_ls_number_parameters     39
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0132
_refine_ls_R_factor_gt           0.0128
_refine_ls_wR_factor_ref         0.0242
_refine_ls_wR_factor_gt          0.0241
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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
Au1 Au 0.000000 0.000000 0.000000 0.00250(6) Uani 0.9846(13) 3 d S T P . .
La1 La 0.64199(2) 0.87493(2) -0.02477(7) 0.00196(5) Uani 1 1 d . . . . .
Ge1 Ge 0.333333 0.666667 0.39161(12) 0.00218(12) Uani 1 3 d S T P . .
S1 S 0.333333 0.666667 0.7633(3) 0.0030(2) Uani 1 3 d S T P . .
S2 S 0.41390(10) 0.89124(10) 0.24157(17) 0.00274(17) Uani 1 1 d . . . . .
S3 S 0.82635(8) 0.73408(8) -0.01251(18) 0.00319(14) 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
Au1 S3 2.4310(8) 1_445 ?
Au1 S3 2.4310(8) 2_655 ?
Au1 S3 2.4310(8) 3_565 ?
Au1 Au1 2.9424(5) 4 ?
Au1 Au1 2.9424(5) 4_554 ?
Au1 La1 3.2732(5) 2_655 ?
Au1 La1 3.2732(5) 3_565 ?
Au1 La1 3.2732(5) 1_445 ?
La1 S2 2.9161(10) . ?
La1 S3 2.9360(9) . ?
La1 S3 2.9484(9) 3_675 ?
La1 S3 2.9906(11) 5_564 ?
La1 S2 3.0423(10) 3_565 ?
La1 S2 3.0890(10) 4_674 ?
La1 S1 3.0958(9) 1_554 ?
La1 S3 3.1295(11) 5_565 ?
Ge1 S1 2.187(2) . ?
Ge1 S2 2.2297(10) 2_665 ?
Ge1 S2 2.2297(10) . ?
Ge1 S2 2.2297(10) 3_565 ?

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 Au1 S3 119.909(3) 1_445 2_655 ?
S3 Au1 S3 119.909(3) 1_445 3_565 ?
S3 Au1 S3 119.909(3) 2_655 3_565 ?
S3 Au1 Au1 91.73(3) 1_445 4 ?
S3 Au1 Au1 91.73(3) 2_655 4 ?
S3 Au1 Au1 91.73(2) 3_565 4 ?
S3 Au1 Au1 88.27(3) 1_445 4_554 ?
S3 Au1 Au1 88.27(3) 2_655 4_554 ?
S3 Au1 Au1 88.27(2) 3_565 4_554 ?
Au1 Au1 Au1 180.0 4 4_554 ?
S3 Au1 La1 60.110(17) 1_445 2_655 ?
S3 Au1 La1 59.808(17) 2_655 2_655 ?
S3 Au1 La1 175.71(3) 3_565 2_655 ?
Au1 Au1 La1 92.553(7) 4 2_655 ?
Au1 Au1 La1 87.447(7) 4_554 2_655 ?
S3 Au1 La1 175.71(3) 1_445 3_565 ?
S3 Au1 La1 60.111(17) 2_655 3_565 ?
S3 Au1 La1 59.807(17) 3_565 3_565 ?
Au1 Au1 La1 92.553(7) 4 3_565 ?
Au1 Au1 La1 87.447(7) 4_554 3_565 ?
La1 Au1 La1 119.804(1) 2_655 3_565 ?
S3 Au1 La1 59.808(17) 1_445 1_445 ?
S3 Au1 La1 175.71(3) 2_655 1_445 ?
S3 Au1 La1 60.109(17) 3_565 1_445 ?
Au1 Au1 La1 92.553(7) 4 1_445 ?
Au1 Au1 La1 87.447(7) 4_554 1_445 ?
La1 Au1 La1 119.804(1) 2_655 1_445 ?
La1 Au1 La1 119.802(1) 3_565 1_445 ?
S2 La1 S3 140.13(3) . . ?
S2 La1 S3 106.63(2) . 3_675 ?
S3 La1 S3 91.32(3) . 3_675 ?
S2 La1 S3 137.08(2) . 5_564 ?
S3 La1 S3 80.16(2) . 5_564 ?
S3 La1 S3 79.96(2) 3_675 5_564 ?
S2 La1 S2 73.02(4) . 3_565 ?
S3 La1 S2 71.39(2) . 3_565 ?
S3 La1 S2 142.62(3) 3_675 3_565 ?
S3 La1 S2 126.65(2) 5_564 3_565 ?
S2 La1 S2 73.482(18) . 4_674 ?
S3 La1 S2 146.01(3) . 4_674 ?
S3 La1 S2 68.18(2) 3_675 4_674 ?
S3 La1 S2 70.03(2) 5_564 4_674 ?
S2 La1 S2 140.45(2) 3_565 4_674 ?
S2 La1 S1 70.68(3) . 1_554 ?
S3 La1 S1 111.564(17) . 1_554 ?
S3 La1 S1 147.49(3) 3_675 1_554 ?
S3 La1 S1 81.58(4) 5_564 1_554 ?
S2 La1 S1 69.08(3) 3_565 1_554 ?
S2 La1 S1 80.44(2) 4_674 1_554 ?
S2 La1 S3 71.88(3) . 5_565 ?
S3 La1 S3 77.90(2) . 5_565 ?
S3 La1 S3 77.72(2) 3_675 5_565 ?
S3 La1 S3 148.11(3) 5_564 5_565 ?
S2 La1 S3 66.53(2) 3_565 5_565 ?
S2 La1 S3 120.71(2) 4_674 5_565 ?
S1 La1 S3 128.15(4) 1_554 5_565 ?
S2 La1 Au1 138.44(2) . 1_665 ?
S3 La1 Au1 45.699(15) . 1_665 ?
S3 La1 Au1 45.631(15) 3_675 1_665 ?
S3 La1 Au1 76.239(17) 5_564 1_665 ?
S2 La1 Au1 109.610(18) 3_565 1_665 ?
S2 La1 Au1 109.319(18) 4_674 1_665 ?
S1 La1 Au1 150.45(2) 1_554 1_665 ?
S3 La1 Au1 71.876(16) 5_565 1_665 ?
S1 Ge1 S2 113.33(3) . 2_665 ?
S1 Ge1 S2 113.33(3) . . ?
S2 Ge1 S2 105.35(3) 2_665 . ?
S1 Ge1 S2 113.33(3) . 3_565 ?
S2 Ge1 S2 105.35(3) 2_665 3_565 ?
S2 Ge1 S2 105.36(3) . 3_565 ?
Ge1 S1 La1 113.76(3) . 3_566 ?
Ge1 S1 La1 113.76(3) . 1_556 ?
La1 S1 La1 104.86(4) 3_566 1_556 ?
Ge1 S1 La1 113.76(3) . 2_666 ?
La1 S1 La1 104.86(4) 3_566 2_666 ?
La1 S1 La1 104.86(4) 1_556 2_666 ?
Ge1 S2 La1 92.45(3) . . ?
Ge1 S2 La1 89.18(3) . 2_665 ?
La1 S2 La1 110.88(3) . 2_665 ?
Ge1 S2 La1 121.80(4) . 4_675 ?
La1 S2 La1 139.71(3) . 4_675 ?
La1 S2 La1 91.68(3) 2_665 4_675 ?
Au1 S3 La1 74.49(2) 1_665 . ?
Au1 S3 La1 74.258(19) 1_665 2_765 ?
La1 S3 La1 148.52(3) . 2_765 ?
Au1 S3 La1 104.58(3) 1_665 6_655 ?
La1 S3 La1 95.84(3) . 6_655 ?
La1 S3 La1 95.58(3) 2_765 6_655 ?
Au1 S3 La1 107.31(3) 1_665 6_654 ?
La1 S3 La1 92.92(2) . 6_654 ?
La1 S3 La1 92.68(2) 2_765 6_654 ?
La1 S3 La1 148.11(3) 6_655 6_654 ?

_refine_diff_density_max         0.946
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.164

####################################################################### 
# 
# 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_GA1673_La6MnSi2S14
_database_code_depnum_ccdc_archive 'CCDC 2089795'
loop_
_audit_author_name
_audit_author_address
'Kirill Kovnir'
;Iowa State University
United States of America
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2021-10-18 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            'La6 Mn0.98 S14 Si2'
_chemical_formula_weight         1392.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
La La -0.2871 2.4523 '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'
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           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                   10.3337(4)
_cell_length_b                   10.3337(4)
_cell_length_c                   5.7285(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     529.76(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6658
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      40.36

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.364
_exptl_crystal_F_000             618
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.069
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    13.860
_shelx_estimated_absorpt_T_min   0.448
_shelx_estimated_absorpt_T_max   0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX III CMOS area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13481
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.276
_diffrn_reflns_theta_max         36.953
_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 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1795
_reflns_number_gt                1561
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_max     1.000
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0150P)²+0.1002P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1795
_refine_ls_number_parameters     38
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0437
_refine_ls_wR_factor_gt          0.0418
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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 0.35766(2) 0.12249(3) 0.7581(11) 0.00307(5) Uani 1 1 d . . . . .
Mn1 Mn 0.000000 0.000000 0.000000 0.0035(6) Uani 0.489(5) 3 d S T P . .
Si1 Si 0.666667 0.333333 0.3427(11) 0.0025(4) Uani 1 3 d S T P . .
S1 S 0.59133(14) 0.11565(14) 0.4817(11) 0.0040(2) Uani 1 1 d . . . . .
S2 S 0.666667 0.333333 -0.0233(11) 0.0044(4) Uani 1 3 d S T P . .
S3 S 0.16261(12) 0.24541(12) 0.7470(11) 0.00480(19) 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
La1 S3 2.8705(11) . ?
La1 S3 2.8954(11) 3 ?
La1 S1 2.9179(13) . ?
La1 S3 2.980(2) 5 ?
La1 S1 3.0210(13) 3_665 ?
La1 S1 3.0449(13) 4_655 ?
La1 S2 3.0910(10) 1_556 ?
La1 S3 3.100(2) 5_554 ?
La1 Mn1 3.536(2) 1_556 ?
La1 Mn1 3.574(3) 4 ?
Mn1 S3 2.645(4) 5_554 ?
Mn1 S3 2.645(4) 6_554 ?
Mn1 S3 2.645(4) 4_554 ?
Mn1 S3 2.663(4) 2_554 ?
Mn1 S3 2.663(4) 3_554 ?
Mn1 S3 2.663(4) 1_554 ?
Mn1 Mn1 2.86425(15) 4 ?
Mn1 Mn1 2.86425(15) 4_554 ?
Si1 S2 2.096(3) . ?
Si1 S1 2.1329(16) 2_655 ?
Si1 S1 2.1329(16) . ?
Si1 S1 2.1329(16) 3_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
S3 La1 S3 84.33(4) . 3 ?
S3 La1 S1 140.48(5) . . ?
S3 La1 S1 111.48(4) 3 . ?
S3 La1 S3 76.74(4) . 5 ?
S3 La1 S3 76.36(4) 3 5 ?
S1 La1 S3 140.94(4) . 5 ?
S3 La1 S1 74.81(4) . 3_665 ?
S3 La1 S1 140.68(5) 3 3_665 ?
S1 La1 S1 70.47(5) . 3_665 ?
S3 La1 S1 128.28(3) 5 3_665 ?
S3 La1 S1 144.15(4) . 4_655 ?
S3 La1 S1 70.43(4) 3 4_655 ?
S1 La1 S1 74.27(2) . 4_655 ?
S3 La1 S1 72.92(3) 5 4_655 ?
S1 La1 S1 140.11(3) 3_665 4_655 ?
S3 La1 S2 113.80(3) . 1_556 ?
S3 La1 S2 150.25(5) 3 1_556 ?
S1 La1 S2 70.20(4) . 1_556 ?
S3 La1 S2 84.84(5) 5 1_556 ?
S1 La1 S2 68.90(4) 3_665 1_556 ?
S1 La1 S2 82.18(3) 4_655 1_556 ?
S3 La1 S3 74.85(4) . 5_554 ?
S3 La1 S3 74.51(4) 3 5_554 ?
S1 La1 S3 75.15(4) . 5_554 ?
S3 La1 S3 140.82(4) 5 5_554 ?
S1 La1 S3 68.10(3) 3_665 5_554 ?
S1 La1 S3 119.66(3) 4_655 5_554 ?
S2 La1 S3 131.47(5) 1_556 5_554 ?
S3 La1 Mn1 47.75(5) . 1_556 ?
S3 La1 Mn1 47.65(5) 3 1_556 ?
S1 La1 Mn1 158.99(5) . 1_556 ?
S3 La1 Mn1 46.94(9) 5 1_556 ?
S1 La1 Mn1 122.55(4) 3_665 1_556 ?
S1 La1 Mn1 96.79(5) 4_655 1_556 ?
S2 La1 Mn1 128.32(9) 1_556 1_556 ?
S3 La1 Mn1 93.88(9) 5_554 1_556 ?
S3 La1 Mn1 46.92(5) . 4 ?
S3 La1 Mn1 46.83(5) 3 4 ?
S1 La1 Mn1 119.26(9) . 4 ?
S3 La1 Mn1 94.45(9) 5 4 ?
S1 La1 Mn1 96.45(6) 3_665 4 ?
S1 La1 Mn1 117.01(4) 4_655 4 ?
S2 La1 Mn1 159.763(10) 1_556 4 ?
S3 La1 Mn1 46.37(9) 5_554 4 ?
Mn1 La1 Mn1 47.512(4) 1_556 4 ?
S3 Mn1 S3 94.05(16) 5_554 6_554 ?
S3 Mn1 S3 94.05(16) 5_554 4_554 ?
S3 Mn1 S3 94.05(16) 6_554 4_554 ?
S3 Mn1 S3 179.4(2) 5_554 2_554 ?
S3 Mn1 S3 86.370(18) 6_554 2_554 ?
S3 Mn1 S3 86.370(18) 4_554 2_554 ?
S3 Mn1 S3 86.370(18) 5_554 3_554 ?
S3 Mn1 S3 179.4(2) 6_554 3_554 ?
S3 Mn1 S3 86.370(18) 4_554 3_554 ?
S3 Mn1 S3 93.21(16) 2_554 3_554 ?
S3 Mn1 S3 86.370(18) 5_554 1_554 ?
S3 Mn1 S3 86.370(18) 6_554 1_554 ?
S3 Mn1 S3 179.4(2) 4_554 1_554 ?
S3 Mn1 S3 93.21(16) 2_554 1_554 ?
S3 Mn1 S3 93.21(16) 3_554 1_554 ?
S3 Mn1 Mn1 57.65(12) 5_554 4 ?
S3 Mn1 Mn1 57.65(12) 6_554 4 ?
S3 Mn1 Mn1 57.65(12) 4_554 4 ?
S3 Mn1 Mn1 122.96(12) 2_554 4 ?
S3 Mn1 Mn1 122.96(12) 3_554 4 ?
S3 Mn1 Mn1 122.96(12) 1_554 4 ?
S3 Mn1 Mn1 122.35(12) 5_554 4_554 ?
S3 Mn1 Mn1 122.35(12) 6_554 4_554 ?
S3 Mn1 Mn1 122.35(12) 4_554 4_554 ?
S3 Mn1 Mn1 57.04(12) 2_554 4_554 ?
S3 Mn1 Mn1 57.04(12) 3_554 4_554 ?
S3 Mn1 Mn1 57.04(12) 1_554 4_554 ?
Mn1 Mn1 Mn1 180.0 4 4_554 ?
S3 Mn1 La1 126.47(3) 5_554 3_554 ?
S3 Mn1 La1 127.02(4) 6_554 3_554 ?
S3 Mn1 La1 55.42(5) 4_554 3_554 ?
S3 Mn1 La1 53.46(5) 2_554 3_554 ?
S3 Mn1 La1 52.92(6) 3_554 3_554 ?
S3 Mn1 La1 124.0(2) 1_554 3_554 ?
Mn1 Mn1 La1 113.07(9) 4 3_554 ?
Mn1 Mn1 La1 66.93(9) 4_554 3_554 ?
S3 Mn1 La1 55.42(5) 5_554 1_554 ?
S3 Mn1 La1 126.47(3) 6_554 1_554 ?
S3 Mn1 La1 127.02(4) 4_554 1_554 ?
S3 Mn1 La1 124.0(2) 2_554 1_554 ?
S3 Mn1 La1 53.46(5) 3_554 1_554 ?
S3 Mn1 La1 52.92(5) 1_554 1_554 ?
Mn1 Mn1 La1 113.07(9) 4 1_554 ?
Mn1 Mn1 La1 66.93(9) 4_554 1_554 ?
La1 Mn1 La1 105.64(10) 3_554 1_554 ?
S3 Mn1 La1 127.02(4) 5_554 2_554 ?
S3 Mn1 La1 55.42(5) 6_554 2_554 ?
S3 Mn1 La1 126.47(3) 4_554 2_554 ?
S3 Mn1 La1 52.92(5) 2_554 2_554 ?
S3 Mn1 La1 124.0(2) 3_554 2_554 ?
S3 Mn1 La1 53.46(5) 1_554 2_554 ?
Mn1 Mn1 La1 113.07(9) 4 2_554 ?
Mn1 Mn1 La1 66.93(9) 4_554 2_554 ?
La1 Mn1 La1 105.64(10) 3_554 2_554 ?
La1 Mn1 La1 105.64(10) 1_554 2_554 ?
S3 Mn1 La1 52.98(6) 5_554 6_554 ?
S3 Mn1 La1 52.43(5) 6_554 6_554 ?
S3 Mn1 La1 123.2(2) 4_554 6_554 ?
S3 Mn1 La1 127.10(3) 2_554 6_554 ?
S3 Mn1 La1 127.65(3) 3_554 6_554 ?
S3 Mn1 La1 57.40(5) 1_554 6_554 ?
Mn1 Mn1 La1 65.56(9) 4 6_554 ?
Mn1 Mn1 La1 114.44(9) 4_554 6_554 ?
La1 Mn1 La1 178.63(18) 3_554 6_554 ?
La1 Mn1 La1 75.129(3) 1_554 6_554 ?
La1 Mn1 La1 75.129(3) 2_554 6_554 ?
S2 Si1 S1 111.92(7) . 2_655 ?
S2 Si1 S1 111.92(7) . . ?
S1 Si1 S1 106.91(7) 2_655 . ?
S2 Si1 S1 111.92(7) . 3_665 ?
S1 Si1 S1 106.91(7) 2_655 3_665 ?
S1 Si1 S1 106.91(7) . 3_665 ?
Si1 S1 La1 92.70(5) . . ?
Si1 S1 La1 89.89(5) . 2_655 ?
La1 S1 La1 111.00(4) . 2_655 ?
Si1 S1 La1 125.16(7) . 4_654 ?
La1 S1 La1 136.69(4) . 4_654 ?
La1 S1 La1 91.22(3) 2_655 4_654 ?
Si1 S2 La1 113.90(4) . 2_654 ?
Si1 S2 La1 113.90(4) . 1_554 ?
La1 S2 La1 104.70(5) 2_654 1_554 ?
Si1 S2 La1 113.90(4) . 3_664 ?
La1 S2 La1 104.70(5) 2_654 3_664 ?
La1 S2 La1 104.70(5) 1_554 3_664 ?
Mn1 S3 Mn1 65.31(3) 4 1_556 ?
Mn1 S3 La1 80.65(4) 4 . ?
Mn1 S3 La1 79.34(4) 1_556 . ?
Mn1 S3 La1 80.19(4) 4 2 ?
Mn1 S3 La1 78.89(4) 1_556 2 ?
La1 S3 La1 155.52(4) . 2 ?
Mn1 S3 La1 77.64(12) 4 6_554 ?
Mn1 S3 La1 142.95(12) 1_556 6_554 ?
La1 S3 La1 95.58(5) . 6_554 ?
La1 S3 La1 95.06(5) 2 6_554 ?
Mn1 S3 La1 141.53(13) 4 6 ?
Mn1 S3 La1 76.22(12) 1_556 6 ?
La1 S3 La1 93.02(5) . 6 ?
La1 S3 La1 92.54(5) 2 6 ?
La1 S3 La1 140.82(4) 6_554 6 ?

_refine_diff_density_max         1.248
_refine_diff_density_min         -1.779
_refine_diff_density_rms         0.278

####################################################################### 
# 
# 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_GA1689_La6PtSi2S14
_database_code_depnum_ccdc_archive 'CCDC 2089788'
loop_
_audit_author_name
_audit_author_address
'Kirill Kovnir'
;Iowa State University
United States of America
;
_audit_update_record             
;
2021-09-27 deposited with the CCDC.	2021-10-18 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            'La6 Pt0.53 S14 Si2'
_chemical_formula_weight         1441.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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           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                   10.2530(3)
_cell_length_b                   10.2530(3)
_cell_length_c                   5.7717(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     525.46(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5866
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      33.05

_exptl_crystal_description       plate
_exptl_crystal_colour            gold
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.557
_exptl_crystal_F_000             635
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    16.921
_shelx_estimated_absorpt_T_min   0.532
_shelx_estimated_absorpt_T_max   0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX III CMOS area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14530
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_av_R_equivalents  0.1052
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.294
_diffrn_reflns_theta_max         33.098
_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 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1340
_reflns_number_gt                1137
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_max     1.000
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0341P)²+6.7505P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1340
_refine_ls_number_parameters     42
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.0884
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_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 -0.35599(7) -0.23236(6) 0.2309(8) 0.00999(16) Uani 1 1 d . . . . .
Pt1 Pt 0.000000 0.000000 0.000000 0.0049(8) Uani 0.266(4) 3 d S T P . .
Si1 Si -0.666667 -0.333333 0.6478(13) 0.0056(10) Uani 1 3 d S T P . .
S1 S -0.5896(3) -0.4755(3) 0.5086(10) 0.0077(5) Uani 1 1 d . . . . .
S2 S -0.666667 -0.333333 1.0111(13) 0.0091(9) Uani 1 3 d S T P . .
S3 S -0.157(3) 0.0826(11) 0.249(4) 0.013(3) Uani 0.76(13) 1 d . . P . .
S33 S -0.726(7) -0.819(4) 0.234(8) 0.013(3) Uani 0.24(13) 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 S3 2.831(6) . ?
La1 S3 2.844(13) 2 ?
La1 S33 2.89(4) 2_455 ?
La1 S1 2.924(3) . ?
La1 S33 2.93(3) 3_545 ?
La1 S33 2.96(5) 4_444 ?
La1 S3 2.973(11) 6_554 ?
La1 S33 3.00(4) 4_445 ?
La1 S1 3.020(3) 2_455 ?
La1 S1 3.043(3) 4_444 ?
La1 S2 3.087(2) 1_554 ?
La1 S3 3.17(3) 6 ?
Pt1 S3 2.60(2) 3 ?
Pt1 S3 2.60(2) 2 ?
Pt1 S3 2.60(2) . ?
Pt1 S3 2.61(4) 6_554 ?
Pt1 S3 2.61(4) 5_554 ?
Pt1 S3 2.61(4) 4_554 ?
Pt1 S33 2.82(6) 1_665 ?
Pt1 S33 2.82(6) 3_545 ?
Pt1 S33 2.82(6) 2_455 ?
Pt1 Pt1 2.88585(15) 4_554 ?
Pt1 Pt1 2.88585(15) 4 ?
Si1 S2 2.097(8) . ?
Si1 S1 2.132(4) 3_445 ?
Si1 S1 2.132(4) 2_455 ?
Si1 S1 2.132(4) . ?
S3 S33 0.32(3) 2_455 ?

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 La1 S3 82.7(15) . 2 ?
S3 La1 S33 6.3(5) . 2_455 ?
S3 La1 S33 88.8(18) 2 2_455 ?
S3 La1 S1 140.2(2) . . ?
S3 La1 S1 110.8(4) 2 . ?
S33 La1 S1 138.7(11) 2_455 . ?
S3 La1 S33 89(2) . 3_545 ?
S3 La1 S33 6.1(5) 2 3_545 ?
S33 La1 S33 95(2) 2_455 3_545 ?
S1 La1 S33 107.1(13) . 3_545 ?
S3 La1 S33 81.5(7) . 4_444 ?
S3 La1 S33 81.0(8) 2 4_444 ?
S33 La1 S33 80.9(13) 2_455 4_444 ?
S1 La1 S33 136.3(10) . 4_444 ?
S33 La1 S33 80.4(16) 3_545 4_444 ?
S3 La1 S3 76.8(5) . 6_554 ?
S3 La1 S3 76.6(4) 2 6_554 ?
S33 La1 S3 76.7(14) 2_455 6_554 ?
S1 La1 S3 141.8(7) . 6_554 ?
S33 La1 S3 76.5(13) 3_545 6_554 ?
S33 La1 S3 6.2(5) 4_444 6_554 ?
S3 La1 S33 77.5(13) . 4_445 ?
S3 La1 S33 77.1(16) 2 4_445 ?
S33 La1 S33 80.3(10) 2_455 4_445 ?
S1 La1 S33 70.0(11) . 4_445 ?
S33 La1 S33 79.7(12) 3_545 4_445 ?
S33 La1 S33 151(2) 4_444 4_445 ?
S3 La1 S33 145(2) 6_554 4_445 ?
S3 La1 S1 75.7(5) . 2_455 ?
S3 La1 S1 139.6(7) 2 2_455 ?
S33 La1 S1 71.6(12) 2_455 2_455 ?
S1 La1 S1 70.24(11) . 2_455 ?
S33 La1 S1 143.8(8) 3_545 2_455 ?
S33 La1 S1 127.6(7) 4_444 2_455 ?
S3 La1 S1 128.92(14) 6_554 2_455 ?
S33 La1 S1 65.2(9) 4_445 2_455 ?
S3 La1 S1 144.3(4) . 4_444 ?
S3 La1 S1 71.7(8) 2 4_444 ?
S33 La1 S1 147.2(11) 2_455 4_444 ?
S1 La1 S1 73.92(5) . 4_444 ?
S33 La1 S1 65.8(11) 3_545 4_444 ?
S33 La1 S1 70.4(5) 4_444 4_444 ?
S3 La1 S1 73.3(5) 6_554 4_444 ?
S33 La1 S1 118.7(5) 4_445 4_444 ?
S1 La1 S1 139.36(8) 2_455 4_444 ?
S3 La1 S2 115.5(9) . 1_554 ?
S3 La1 S2 150.6(8) 2 1_554 ?
S33 La1 S2 109.4(10) 2_455 1_554 ?
S1 La1 S2 70.82(10) . 1_554 ?
S33 La1 S2 145.5(9) 3_545 1_554 ?
S33 La1 S2 79.4(11) 4_444 1_554 ?
S3 La1 S2 85.1(7) 6_554 1_554 ?
S33 La1 S2 127.5(12) 4_445 1_554 ?
S1 La1 S2 69.58(9) 2_455 1_554 ?
S1 La1 S2 81.14(7) 4_444 1_554 ?
S3 La1 S3 73.7(10) . 6 ?
S3 La1 S3 73.5(9) 2 6 ?
S33 La1 S3 76.8(10) 2_455 6 ?
S1 La1 S3 74.8(5) . 6 ?
S33 La1 S3 76.6(9) 3_545 6 ?
S33 La1 S3 146.3(17) 4_444 6 ?
S3 La1 S3 140.1(13) 6_554 6 ?
S33 La1 S3 5.0(8) 4_445 6 ?
S1 La1 S3 67.8(3) 2_455 6 ?
S1 La1 S3 119.9(2) 4_444 6 ?
S2 La1 S3 132.0(5) 1_554 6 ?
S3 Pt1 S3 92.4(11) 3 2 ?
S3 Pt1 S3 92.4(11) 3 . ?
S3 Pt1 S3 92.4(11) 2 . ?
S3 Pt1 S3 179.7(8) 3 6_554 ?
S3 Pt1 S3 87.8(6) 2 6_554 ?
S3 Pt1 S3 87.8(6) . 6_554 ?
S3 Pt1 S3 87.8(6) 3 5_554 ?
S3 Pt1 S3 179.7(8) 2 5_554 ?
S3 Pt1 S3 87.8(6) . 5_554 ?
S3 Pt1 S3 92.0(4) 6_554 5_554 ?
S3 Pt1 S3 87.8(6) 3 4_554 ?
S3 Pt1 S3 87.8(6) 2 4_554 ?
S3 Pt1 S3 179.7(8) . 4_554 ?
S3 Pt1 S3 92.0(4) 6_554 4_554 ?
S3 Pt1 S3 92.0(4) 5_554 4_554 ?
S3 Pt1 S33 4.9(10) 3 1_665 ?
S3 Pt1 S33 95.9(8) 2 1_665 ?
S3 Pt1 S33 95.6(12) . 1_665 ?
S3 Pt1 S33 174.9(7) 6_554 1_665 ?
S3 Pt1 S33 84.3(8) 5_554 1_665 ?
S3 Pt1 S33 84.6(10) 4_554 1_665 ?
S3 Pt1 S33 95.6(12) 3 3_545 ?
S3 Pt1 S33 4.9(10) 2 3_545 ?
S3 Pt1 S33 95.9(8) . 3_545 ?
S3 Pt1 S33 84.6(10) 6_554 3_545 ?
S3 Pt1 S33 174.9(7) 5_554 3_545 ?
S3 Pt1 S33 84.3(8) 4_554 3_545 ?
S33 Pt1 S33 98.9(11) 1_665 3_545 ?
S3 Pt1 S33 95.9(8) 3 2_455 ?
S3 Pt1 S33 95.6(12) 2 2_455 ?
S3 Pt1 S33 4.9(10) . 2_455 ?
S3 Pt1 S33 84.3(8) 6_554 2_455 ?
S3 Pt1 S33 84.6(10) 5_554 2_455 ?
S3 Pt1 S33 174.9(7) 4_554 2_455 ?
S33 Pt1 S33 98.9(11) 1_665 2_455 ?
S33 Pt1 S33 98.9(11) 3_545 2_455 ?
S3 Pt1 Pt1 123.6(8) 3 4_554 ?
S3 Pt1 Pt1 123.6(8) 2 4_554 ?
S3 Pt1 Pt1 123.6(8) . 4_554 ?
S3 Pt1 Pt1 56.2(3) 6_554 4_554 ?
S3 Pt1 Pt1 56.2(3) 5_554 4_554 ?
S3 Pt1 Pt1 56.2(3) 4_554 4_554 ?
S33 Pt1 Pt1 118.7(8) 1_665 4_554 ?
S33 Pt1 Pt1 118.7(8) 3_545 4_554 ?
S33 Pt1 Pt1 118.7(8) 2_455 4_554 ?
S3 Pt1 Pt1 56.4(8) 3 4 ?
S3 Pt1 Pt1 56.4(8) 2 4 ?
S3 Pt1 Pt1 56.4(8) . 4 ?
S3 Pt1 Pt1 123.8(3) 6_554 4 ?
S3 Pt1 Pt1 123.8(3) 5_554 4 ?
S3 Pt1 Pt1 123.8(3) 4_554 4 ?
S33 Pt1 Pt1 61.3(8) 1_665 4 ?
S33 Pt1 Pt1 61.3(8) 3_545 4 ?
S33 Pt1 Pt1 61.3(8) 2_455 4 ?
Pt1 Pt1 Pt1 180.0 4_554 4 ?
S3 Pt1 La1 53.5(2) 3 2 ?
S3 Pt1 La1 53.21(14) 2 2 ?
S3 Pt1 La1 123.9(8) . 2 ?
S3 Pt1 La1 126.51(17) 6_554 2 ?
S3 Pt1 La1 126.81(16) 5_554 2 ?
S3 Pt1 La1 56.4(3) 4_554 2 ?
S33 Pt1 La1 54.3(5) 1_665 2 ?
S33 Pt1 La1 53.5(6) 3_545 2 ?
S33 Pt1 La1 128.8(8) 2_455 2 ?
Pt1 Pt1 La1 112.55(7) 4_554 2 ?
Pt1 Pt1 La1 67.45(7) 4 2 ?
S2 Si1 S1 112.13(16) . 3_445 ?
S2 Si1 S1 112.13(16) . 2_455 ?
S1 Si1 S1 106.69(18) 3_445 2_455 ?
S2 Si1 S1 112.13(16) . . ?
S1 Si1 S1 106.69(18) 3_445 . ?
S1 Si1 S1 106.68(18) 2_455 . ?
Si1 S1 La1 92.84(13) . . ?
Si1 S1 La1 90.19(13) . 3_445 ?
La1 S1 La1 110.17(10) . 3_445 ?
Si1 S1 La1 124.46(18) . 4_445 ?
La1 S1 La1 137.67(11) . 4_445 ?
La1 S1 La1 90.78(8) 3_445 4_445 ?
Si1 S2 La1 114.26(10) . 1_556 ?
Si1 S2 La1 114.26(10) . 3_446 ?
La1 S2 La1 104.28(11) 1_556 3_446 ?
Si1 S2 La1 114.26(10) . 2_456 ?
La1 S2 La1 104.28(11) 1_556 2_456 ?
La1 S2 La1 104.28(11) 3_446 2_456 ?
S33 S3 Pt1 131(10) 2_455 . ?
S33 S3 Pt1 161(10) 2_455 4 ?
Pt1 S3 Pt1 67.4(9) . 4 ?
S33 S3 La1 98(7) 2_455 . ?
Pt1 S3 La1 79.5(4) . . ?
Pt1 S3 La1 81.9(8) 4 . ?
S33 S3 La1 102(5) 2_455 3 ?
Pt1 S3 La1 79.3(6) . 3 ?
Pt1 S3 La1 81.6(9) 4 3 ?
La1 S3 La1 156.9(13) . 3 ?
S33 S3 La1 84(10) 2_455 5 ?
Pt1 S3 La1 144.1(16) . 5 ?
Pt1 S3 La1 76.8(7) 4 5 ?
La1 S3 La1 96.1(3) . 5 ?
La1 S3 La1 95.8(4) 3 5 ?
S33 S3 La1 56(10) 2_455 5_554 ?
Pt1 S3 La1 75.7(4) . 5_554 ?
Pt1 S3 La1 143.1(8) 4 5_554 ?
La1 S3 La1 91.9(6) . 5_554 ?
La1 S3 La1 91.6(4) 3 5_554 ?
La1 S3 La1 140.1(13) 5 5_554 ?
Pt1 S33 La1 74.9(15) 1_445 3_445 ?
Pt1 S33 La1 74.4(11) 1_445 2_445 ?
La1 S33 La1 145(2) 3_445 2_445 ?
Pt1 S33 La1 133.1(18) 1_445 4_445 ?
La1 S33 La1 95.0(10) 3_445 4_445 ?
La1 S33 La1 94.3(11) 2_445 4_445 ?
Pt1 S33 La1 75.6(13) 1_445 4_444 ?
La1 S33 La1 94.2(11) 3_445 4_444 ?
La1 S33 La1 93.5(10) 2_445 4_444 ?
La1 S33 La1 151(2) 4_445 4_444 ?

_refine_diff_density_max         2.818
_refine_diff_density_min         -1.971
_refine_diff_density_rms         0.396

####################################################################### 
# 
# 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_GA1698_La6ScSi2S14
_database_code_depnum_ccdc_archive 'CCDC 2089790'
loop_
_audit_author_name
_audit_author_address
'Kirill Kovnir'
;Iowa State University
United States of America
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2021-10-18 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            'La6 S14 Sc0.64 Si2'
_chemical_formula_weight         1367.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Sc Sc 0.2519 0.3716 '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           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                   10.3383(5)
_cell_length_b                   10.3383(5)
_cell_length_c                   5.7459(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     531.85(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      4.549
_cell_measurement_theta_max      80.256

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.269
_exptl_crystal_F_000             607
_exptl_transmission_factor_min   0.603
_exptl_transmission_factor_max   0.748
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    13.437
_shelx_estimated_absorpt_T_min   0.475
_shelx_estimated_absorpt_T_max   0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX III CMOS area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25524
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.275
_diffrn_reflns_theta_max         36.996
_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 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1805
_reflns_number_gt                1674
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_max     1.000
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0071P)²+0.8255P] 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       0.0034(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 724 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1805
_refine_ls_number_parameters     46
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0186
_refine_ls_wR_factor_ref         0.0324
_refine_ls_wR_factor_gt          0.0314
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.005

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 0.12561(17) 0.3643(3) -0.2635(12) 0.00472(16) Uani 0.729(13) 1 d . . P .
.
La11 La 0.1149(4) 0.3396(4) -0.2623(19) 0.00472(16) Uani 0.271(13) 1 d . . P .
.
Sc1 Sc 0.000000 0.000000 0.000000 0.0022(7) Uani 0.323(5) 3 d S T P . .
Si1 Si 0.333333 0.666667 0.1526(10) 0.0043(3) Uani 1 3 d S T P . .
S1 S 0.333333 0.666667 0.5175(10) 0.0083(3) Uani 1 3 d S T P . .
S2 S 0.11586(9) 0.59162(10) 0.0125(10) 0.00581(14) Uani 1 1 d . . . . .
S3 S 0.1578(9) -0.0810(2) 0.2504(14) 0.0048(2) Uani 0.62(4) 1 d . . P . .
S33 S 0.0882(8) 0.2645(16) 0.2454(19) 0.0048(2) Uani 0.38(4) 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 S2 2.879(3) . ?
La1 S3 2.903(3) 6_554 ?
La1 S3 2.931(5) 4_554 ?
La1 S33 2.938(7) 5_554 ?
La1 S33 2.963(10) 1_554 ?
La1 S2 2.994(2) 2_665 ?
La1 S33 2.996(5) 6_554 ?
La1 S3 3.016(6) 2_554 ?
La1 S2 3.0390(19) 4_564 ?
La1 S1 3.042(3) 1_554 ?
La1 S33 3.060(11) . ?
La1 S3 3.165(7) 2 ?
La11 S3 2.751(6) 4_554 ?
La11 S3 2.754(4) 6_554 ?
La11 S33 2.803(8) 5_554 ?
La11 S33 2.827(6) 6_554 ?
La11 S33 2.910(13) 1_554 ?
La11 S3 2.947(10) 2_554 ?
La11 S33 2.996(14) . ?
La11 S2 3.042(6) . ?
La11 S3 3.086(11) 2 ?
La11 S2 3.090(6) 2_665 ?
La11 S2 3.093(5) 4_564 ?
La11 S1 3.240(5) 1_554 ?
Sc1 S3 2.605(9) 5_554 ?
Sc1 S3 2.605(9) 4_554 ?
Sc1 S3 2.605(9) 6_554 ?
Sc1 S3 2.608(9) 2 ?
Sc1 S3 2.608(9) 3 ?
Sc1 S3 2.608(9) . ?
Sc1 S33 2.793(13) . ?
Sc1 S33 2.793(13) 3 ?
Sc1 S33 2.793(13) 2 ?
Sc1 S33 2.820(14) 4_554 ?
Sc1 S33 2.820(14) 6_554 ?
Sc1 S33 2.820(14) 5_554 ?
Si1 S1 2.097(2) . ?
Si1 S2 2.1355(11) . ?
Si1 S2 2.1355(11) 3_565 ?
Si1 S2 2.1355(11) 2_665 ?
S3 S33 0.238(6) 3 ?

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 S3 140.95(15) . 6_554 ?
S2 La1 S3 112.04(15) . 4_554 ?
S3 La1 S3 80.4(4) 6_554 4_554 ?
S2 La1 S33 139.4(2) . 5_554 ?
S3 La1 S33 4.63(11) 6_554 5_554 ?
S3 La1 S33 85.0(4) 4_554 5_554 ?
S2 La1 S33 139.2(2) . 1_554 ?
S3 La1 S33 78.5(2) 6_554 1_554 ?
S3 La1 S33 77.7(3) 4_554 1_554 ?
S33 La1 S33 78.9(3) 5_554 1_554 ?
S2 La1 S2 71.35(7) . 2_665 ?
S3 La1 S2 75.54(17) 6_554 2_665 ?
S3 La1 S2 138.59(18) 4_554 2_665 ?
S33 La1 S2 72.0(2) 5_554 2_665 ?
S33 La1 S2 128.18(13) 1_554 2_665 ?
S2 La1 S33 108.9(2) . 6_554 ?
S3 La1 S33 84.8(5) 6_554 6_554 ?
S3 La1 S33 4.43(13) 4_554 6_554 ?
S33 La1 S33 89.4(5) 5_554 6_554 ?
S33 La1 S33 78.0(3) 1_554 6_554 ?
S2 La1 S33 141.4(3) 2_665 6_554 ?
S2 La1 S3 143.2(2) . 2_554 ?
S3 La1 S3 75.0(2) 6_554 2_554 ?
S3 La1 S3 74.57(16) 4_554 2_554 ?
S33 La1 S3 75.6(3) 5_554 2_554 ?
S33 La1 S3 4.46(14) 1_554 2_554 ?
S2 La1 S3 128.70(8) 2_665 2_554 ?
S33 La1 S3 75.1(2) 6_554 2_554 ?
S2 La1 S2 75.17(5) . 4_564 ?
S3 La1 S2 141.75(18) 6_554 4_564 ?
S3 La1 S2 71.07(17) 4_554 4_564 ?
S33 La1 S2 144.7(2) 5_554 4_564 ?
S33 La1 S2 71.04(12) 1_554 4_564 ?
S2 La1 S2 142.18(11) 2_665 4_564 ?
S33 La1 S2 66.9(3) 6_554 4_564 ?
S3 La1 S2 73.25(14) 2_554 4_564 ?
S2 La1 S1 71.56(7) . 1_554 ?
S3 La1 S1 115.46(19) 6_554 1_554 ?
S3 La1 S1 151.35(17) 4_554 1_554 ?
S33 La1 S1 111.1(3) 5_554 1_554 ?
S33 La1 S1 82.3(3) 1_554 1_554 ?
S2 La1 S1 70.05(6) 2_665 1_554 ?
S33 La1 S1 148.2(3) 6_554 1_554 ?
S3 La1 S1 86.36(17) 2_554 1_554 ?
S2 La1 S1 83.18(7) 4_564 1_554 ?
S2 La1 S33 72.5(2) . . ?
S3 La1 S33 75.8(3) 6_554 . ?
S3 La1 S33 75.1(3) 4_554 . ?
S33 La1 S33 77.4(3) 5_554 . ?
S33 La1 S33 145.1(5) 1_554 . ?
S2 La1 S33 66.67(18) 2_665 . ?
S33 La1 S33 76.5(3) 6_554 . ?
S3 La1 S33 140.7(4) 2_554 . ?
S2 La1 S33 118.73(9) 4_564 . ?
S1 La1 S33 130.3(3) 1_554 . ?
S2 La1 S3 76.30(18) . 2 ?
S3 La1 S3 72.7(2) 6_554 2 ?
S3 La1 S3 72.36(18) 4_554 2 ?
S33 La1 S3 74.5(3) 5_554 2 ?
S33 La1 S3 141.2(4) 1_554 2 ?
S2 La1 S3 68.54(9) 2_665 2 ?
S33 La1 S3 74.0(3) 6_554 2 ?
S3 La1 S3 136.7(3) 2_554 2 ?
S2 La1 S3 119.62(10) 4_564 2 ?
S1 La1 S3 133.66(15) 1_554 2 ?
S33 La1 S3 3.94(14) . 2 ?
S3 La11 S3 86.4(4) 4_554 6_554 ?
S3 La11 S33 91.1(4) 4_554 5_554 ?
S3 La11 S33 4.81(11) 6_554 5_554 ?
S3 La11 S33 4.64(15) 4_554 6_554 ?
S3 La11 S33 91.0(5) 6_554 6_554 ?
S33 La11 S33 95.8(6) 5_554 6_554 ?
S3 La11 S33 81.5(3) 4_554 1_554 ?
S3 La11 S33 81.8(3) 6_554 1_554 ?
S33 La11 S33 82.0(3) 5_554 1_554 ?
S33 La11 S33 81.6(3) 6_554 1_554 ?
S3 La11 S3 78.4(2) 4_554 2_554 ?
S3 La11 S3 78.3(3) 6_554 2_554 ?
S33 La11 S3 78.8(3) 5_554 2_554 ?
S33 La11 S3 78.8(3) 6_554 2_554 ?
S33 La11 S3 4.61(14) 1_554 2_554 ?
S3 La11 S33 78.8(3) 4_554 . ?
S3 La11 S33 79.1(3) 6_554 . ?
S33 La11 S33 80.5(3) 5_554 . ?
S33 La11 S33 80.1(4) 6_554 . ?
S33 La11 S33 153.3(5) 1_554 . ?
S3 La11 S33 148.7(4) 2_554 . ?
S3 La11 S2 112.4(2) 4_554 . ?
S3 La11 S2 140.1(3) 6_554 . ?
S33 La11 S2 137.8(3) 5_554 . ?
S33 La11 S2 109.0(3) 6_554 . ?
S33 La11 S2 133.8(3) 1_554 . ?
S3 La11 S2 138.1(3) 2_554 . ?
S33 La11 S2 71.2(3) . . ?
S3 La11 S3 76.0(2) 4_554 2 ?
S3 La11 S3 76.0(3) 6_554 2 ?
S33 La11 S3 77.6(4) 5_554 2 ?
S33 La11 S3 77.6(3) 6_554 2 ?
S33 La11 S3 149.1(5) 1_554 2 ?
S3 La11 S3 144.5(4) 2_554 2 ?
S33 La11 S3 4.16(14) . 2 ?
S2 La11 S3 75.2(3) . 2 ?
S3 La11 S2 143.1(3) 4_554 2_665 ?
S3 La11 S2 76.1(2) 6_554 2_665 ?
S33 La11 S2 72.4(3) 5_554 2_665 ?
S33 La11 S2 145.6(4) 6_554 2_665 ?
S33 La11 S2 126.5(2) 1_554 2_665 ?
S3 La11 S2 127.62(19) 2_554 2_665 ?
S33 La11 S2 66.3(3) . 2_665 ?
S2 La11 S2 67.92(14) . 2_665 ?
S3 La11 S2 68.38(19) 2 2_665 ?
S3 La11 S2 72.6(2) 4_554 4_564 ?
S3 La11 S2 147.5(3) 6_554 4_564 ?
S33 La11 S2 150.0(3) 5_554 4_564 ?
S33 La11 S2 68.2(3) 6_554 4_564 ?
S33 La11 S2 71.0(2) 1_554 4_564 ?
S3 La11 S2 73.4(2) 2_554 4_564 ?
S33 La11 S2 119.0(2) . 4_564 ?
S2 La11 S2 72.11(7) . 4_564 ?
S3 La11 S2 120.4(2) 2 4_564 ?
S2 La11 S2 134.72(12) 2_665 4_564 ?
S3 La11 S1 150.0(3) 4_554 1_554 ?
S3 La11 S1 113.8(2) 6_554 1_554 ?
S33 La11 S1 109.2(3) 5_554 1_554 ?
S33 La11 S1 146.3(4) 6_554 1_554 ?
S33 La11 S1 79.8(3) 1_554 1_554 ?
S3 La11 S1 84.0(3) 2_554 1_554 ?
S33 La11 S1 125.2(3) . 1_554 ?
S2 La11 S1 66.85(7) . 1_554 ?
S3 La11 S1 128.9(3) 2 1_554 ?
S2 La11 S1 66.31(7) 2_665 1_554 ?
S2 La11 S1 79.16(13) 4_564 1_554 ?
S3 Sc1 S3 92.6(2) 5_554 4_554 ?
S3 Sc1 S3 92.6(2) 5_554 6_554 ?
S3 Sc1 S3 92.6(2) 4_554 6_554 ?
S3 Sc1 S3 179.9(3) 5_554 2 ?
S3 Sc1 S3 87.46(16) 4_554 2 ?
S3 Sc1 S3 87.46(16) 6_554 2 ?
S3 Sc1 S3 87.46(16) 5_554 3 ?
S3 Sc1 S3 87.46(16) 4_554 3 ?
S3 Sc1 S3 179.9(3) 6_554 3 ?
S3 Sc1 S3 92.5(3) 2 3 ?
S3 Sc1 S3 87.46(16) 5_554 . ?
S3 Sc1 S3 179.9(3) 4_554 . ?
S3 Sc1 S3 87.46(16) 6_554 . ?
S3 Sc1 S3 92.5(3) 2 . ?
S3 Sc1 S3 92.5(3) 3 . ?
S3 Sc1 S33 176.9(2) 5_554 . ?
S3 Sc1 S33 85.1(2) 4_554 . ?
S3 Sc1 S33 85.5(3) 6_554 . ?
S3 Sc1 S33 3.2(2) 2 . ?
S3 Sc1 S33 94.5(3) 3 . ?
S3 Sc1 S33 94.9(2) . . ?
S3 Sc1 S33 85.5(3) 5_554 3 ?
S3 Sc1 S33 176.9(2) 4_554 3 ?
S3 Sc1 S33 85.1(2) 6_554 3 ?
S3 Sc1 S33 94.5(3) 2 3 ?
S3 Sc1 S33 94.9(2) 3 3 ?
S3 Sc1 S33 3.2(2) . 3 ?
S33 Sc1 S33 96.8(3) . 3 ?
S3 Sc1 S33 85.1(2) 5_554 2 ?
S3 Sc1 S33 85.5(3) 4_554 2 ?
S3 Sc1 S33 176.9(2) 6_554 2 ?
S3 Sc1 S33 94.9(2) 2 2 ?
S3 Sc1 S33 3.2(2) 3 2 ?
S3 Sc1 S33 94.5(3) . 2 ?
S33 Sc1 S33 96.8(3) . 2 ?
S33 Sc1 S33 96.8(3) 3 2 ?
S3 Sc1 S33 2.2(3) 5_554 4_554 ?
S3 Sc1 S33 94.30(19) 4_554 4_554 ?
S3 Sc1 S33 93.9(3) 6_554 4_554 ?
S3 Sc1 S33 177.7(2) 2 4_554 ?
S3 Sc1 S33 86.2(3) 3 4_554 ?
S3 Sc1 S33 85.8(2) . 4_554 ?
S33 Sc1 S33 179.1(4) . 4_554 ?
S33 Sc1 S33 83.85(19) 3 4_554 ?
S33 Sc1 S33 83.85(19) 2 4_554 ?
S3 Sc1 S33 93.9(3) 5_554 6_554 ?
S3 Sc1 S33 2.2(3) 4_554 6_554 ?
S3 Sc1 S33 94.30(19) 6_554 6_554 ?
S3 Sc1 S33 86.2(3) 2 6_554 ?
S3 Sc1 S33 85.8(2) 3 6_554 ?
S3 Sc1 S33 177.7(2) . 6_554 ?
S33 Sc1 S33 83.85(19) . 6_554 ?
S33 Sc1 S33 179.1(4) 3 6_554 ?
S33 Sc1 S33 83.85(19) 2 6_554 ?
S33 Sc1 S33 95.5(3) 4_554 6_554 ?
S3 Sc1 S33 94.30(19) 5_554 5_554 ?
S3 Sc1 S33 93.9(3) 4_554 5_554 ?
S3 Sc1 S33 2.2(3) 6_554 5_554 ?
S3 Sc1 S33 85.8(2) 2 5_554 ?
S3 Sc1 S33 177.7(2) 3 5_554 ?
S3 Sc1 S33 86.2(3) . 5_554 ?
S33 Sc1 S33 83.85(19) . 5_554 ?
S33 Sc1 S33 83.9(2) 3 5_554 ?
S33 Sc1 S33 179.1(4) 2 5_554 ?
S33 Sc1 S33 95.5(3) 4_554 5_554 ?
S33 Sc1 S33 95.5(3) 6_554 5_554 ?
S1 Si1 S2 112.14(5) . . ?
S1 Si1 S2 112.14(5) . 3_565 ?
S2 Si1 S2 106.67(5) . 3_565 ?
S1 Si1 S2 112.14(5) . 2_665 ?
S2 Si1 S2 106.67(5) . 2_665 ?
S2 Si1 S2 106.67(5) 3_565 2_665 ?
Si1 S1 La1 114.43(6) . 3_566 ?
Si1 S1 La1 114.43(6) . 1_556 ?
La1 S1 La1 104.09(7) 3_566 1_556 ?
Si1 S1 La1 114.43(6) . 2_666 ?
La1 S1 La1 104.09(7) 3_566 2_666 ?
La1 S1 La1 104.09(7) 1_556 2_666 ?
Si1 S1 La11 112.98(16) . 3_566 ?
La1 S1 La11 1.82(17) 3_566 3_566 ?
La1 S1 La11 104.01(10) 1_556 3_566 ?
La1 S1 La11 105.83(9) 2_666 3_566 ?
Si1 S1 La11 112.98(16) . 2_666 ?
La1 S1 La11 104.01(10) 3_566 2_666 ?
La1 S1 La11 105.83(9) 1_556 2_666 ?
La1 S1 La11 1.82(17) 2_666 2_666 ?
La11 S1 La11 105.74(18) 3_566 2_666 ?
Si1 S1 La11 112.98(16) . 1_556 ?
La1 S1 La11 105.83(9) 3_566 1_556 ?
La1 S1 La11 1.82(17) 1_556 1_556 ?
La1 S1 La11 104.01(9) 2_666 1_556 ?
La11 S1 La11 105.74(18) 3_566 1_556 ?
La11 S1 La11 105.74(18) 2_666 1_556 ?
Si1 S2 La1 92.52(5) . . ?
Si1 S2 La1 89.40(6) . 3_565 ?
La1 S2 La1 109.56(12) . 3_565 ?
Si1 S2 La1 125.48(7) . 4_565 ?
La1 S2 La1 136.27(4) . 4_565 ?
La1 S2 La1 93.26(10) 3_565 4_565 ?
Si1 S2 La11 93.37(9) . . ?
La1 S2 La11 2.89(16) . . ?
La1 S2 La11 112.31(12) 3_565 . ?
La1 S2 La11 134.21(8) 4_565 . ?
Si1 S2 La11 92.04(9) . 3_565 ?
La1 S2 La11 112.08(12) . 3_565 ?
La1 S2 La11 3.75(9) 3_565 3_565 ?
La1 S2 La11 89.55(14) 4_565 3_565 ?
La11 S2 La11 114.8(3) . 3_565 ?
Si1 S2 La11 123.49(14) . 4_565 ?
La1 S2 La11 139.82(9) . 4_565 ?
La1 S2 La11 89.79(15) 3_565 4_565 ?
La1 S2 La11 4.01(5) 4_565 4_565 ?
La11 S2 La11 137.85(7) . 4_565 ?
La11 S2 La11 86.11(11) 3_565 4_565 ?
S33 S3 Sc1 153(3) 3 4 ?
S33 S3 Sc1 139(3) 3 . ?
Sc1 S3 Sc1 66.9(2) 4 . ?
S33 S3 La11 106.3(17) 3 4 ?
Sc1 S3 La11 79.9(3) 4 4 ?
Sc1 S3 La11 78.2(2) . 4 ?
S33 S3 La11 99.5(19) 3 5 ?
Sc1 S3 La11 79.8(2) 4 5 ?
Sc1 S3 La11 78.14(18) . 5 ?
La11 S3 La11 153.4(4) 4 5 ?
S33 S3 La1 96.2(19) 3 5 ?
Sc1 S3 La1 82.61(15) 4 5 ?
Sc1 S3 La1 80.87(13) . 5 ?
La11 S3 La1 156.7(4) 4 5 ?
La11 S3 La1 3.32(7) 5 5 ?
S33 S3 La1 103.7(17) 3 4 ?
Sc1 S3 La1 82.1(2) 4 4 ?
Sc1 S3 La1 80.3(2) . 4 ?
La11 S3 La1 2.61(8) 4 4 ?
La11 S3 La1 156.0(4) 5 4 ?
La1 S3 La1 159.3(4) 5 4 ?
S33 S3 La11 79(3) 3 3_556 ?
Sc1 S3 La11 74.8(2) 4 3_556 ?
Sc1 S3 La11 141.6(4) . 3_556 ?
La11 S3 La11 95.6(2) 4 3_556 ?
La11 S3 La11 95.5(2) 5 3_556 ?
La1 S3 La11 94.53(15) 5 3_556 ?
La1 S3 La11 94.80(14) 4 3_556 ?
S33 S3 La1 75(3) 3 3_556 ?
Sc1 S3 La1 78.78(19) 4 3_556 ?
Sc1 S3 La1 145.7(3) . 3_556 ?
La11 S3 La1 95.9(2) 4 3_556 ?
La11 S3 La1 96.8(2) 5 3_556 ?
La1 S3 La1 95.59(15) 5 3_556 ?
La1 S3 La1 95.01(12) 4 3_556 ?
La11 S3 La1 4.04(9) 3_556 3_556 ?
S33 S3 La11 66(3) 3 3 ?
Sc1 S3 La11 140.7(3) 4 3 ?
Sc1 S3 La11 73.82(19) . 3 ?
La11 S3 La11 92.5(2) 4 3 ?
La11 S3 La11 92.4(2) 5 3 ?
La1 S3 La11 91.39(16) 5 3 ?
La1 S3 La11 91.67(14) 4 3 ?
La11 S3 La11 144.5(4) 3_556 3 ?
La1 S3 La11 140.5(4) 3_556 3 ?
S33 S3 La1 62(3) 3 3 ?
Sc1 S3 La1 144.5(3) 4 3 ?
Sc1 S3 La1 77.59(18) . 3 ?
La11 S3 La1 92.9(2) 4 3 ?
La11 S3 La1 93.7(2) 5 3 ?
La1 S3 La1 92.46(16) 5 3 ?
La1 S3 La1 91.94(13) 4 3 ?
La11 S3 La1 140.8(4) 3_556 3 ?
La1 S3 La1 136.7(3) 3_556 3 ?
La11 S3 La1 3.79(8) 3 3 ?
S3 S33 Sc1 37(3) 2 . ?
S3 S33 La11 75.7(19) 2 6 ?
Sc1 S33 La11 74.3(3) . 6 ?
S3 S33 Sc1 24(3) 2 4 ?
Sc1 S33 Sc1 61.6(3) . 4 ?
La11 S33 Sc1 75.4(3) 6 4 ?
S3 S33 La11 69.0(16) 2 5 ?
Sc1 S33 La11 74.0(3) . 5 ?
La11 S33 La11 144.2(5) 6 5 ?
Sc1 S33 La11 75.1(3) 4 5 ?
S3 S33 La11 97(3) 2 1_556 ?
Sc1 S33 La11 133.9(5) . 1_556 ?
La11 S33 La11 95.3(3) 6 1_556 ?
Sc1 S33 La11 72.3(3) 4 1_556 ?
La11 S33 La11 94.7(3) 5 1_556 ?
S3 S33 La1 79.2(19) 2 6 ?
Sc1 S33 La1 77.3(3) . 6 ?
La11 S33 La1 3.50(7) 6 6 ?
Sc1 S33 La1 78.5(3) 4 6 ?
La11 S33 La1 147.7(5) 5 6 ?
La11 S33 La1 94.6(2) 1_556 6 ?
S3 S33 La1 101(3) 2 1_556 ?
Sc1 S33 La1 138.0(5) . 1_556 ?
La11 S33 La1 96.9(3) 6 1_556 ?
Sc1 S33 La1 76.5(3) 4 1_556 ?
La11 S33 La1 95.5(3) 5 1_556 ?
La11 S33 La1 4.20(8) 1_556 1_556 ?
La1 S33 La1 96.0(2) 6 1_556 ?
S3 S33 La11 110(3) 2 . ?
Sc1 S33 La11 72.8(3) . . ?
La11 S33 La11 93.4(3) 6 . ?
Sc1 S33 La11 134.4(4) 4 . ?
La11 S33 La11 92.9(3) 5 . ?
La11 S33 La11 153.3(5) 1_556 . ?
La1 S33 La11 92.5(2) 6 . ?
La1 S33 La11 149.1(5) 1_556 . ?
S3 S33 La1 71.8(16) 2 5 ?
Sc1 S33 La1 76.3(2) . 5 ?
La11 S33 La1 147.0(5) 6 5 ?
Sc1 S33 La1 77.5(2) 4 5 ?
La11 S33 La1 2.81(7) 5 5 ?
La11 S33 La1 94.2(2) 1_556 5 ?
La1 S33 La1 150.5(5) 6 5 ?
La1 S33 La1 94.8(2) 1_556 5 ?
La11 S33 La1 92.2(2) . 5 ?
S3 S33 La1 114(3) 2 . ?
Sc1 S33 La1 76.8(3) . . ?
La11 S33 La1 95.0(3) 6 . ?
Sc1 S33 La1 138.4(4) 4 . ?
La11 S33 La1 93.7(3) 5 . ?
La11 S33 La1 149.3(5) 1_556 . ?
La1 S33 La1 93.9(2) 6 . ?
La1 S33 La1 145.1(5) 1_556 . ?
La11 S33 La1 4.01(8) . . ?
La1 S33 La1 92.8(2) 5 . ?

_refine_diff_density_max         1.094
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.188

####################################################################### 
# 
# 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_GA1378_La6RhSi2S14
_database_code_depnum_ccdc_archive 'CCDC 2089792'
loop_
_audit_author_name
_audit_author_address
'Kirill Kovnir'
;Iowa State University
United States of America
;
_audit_update_record             
;
2021-09-26 deposited with the CCDC.	2021-10-18 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            'La6 Rh0.69 S14 Si2'
_chemical_formula_weight         1409.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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           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                   10.2507(5)
_cell_length_b                   10.2507(5)
_cell_length_c                   5.7490(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     523.15(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8608
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      33.11

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.474
_exptl_crystal_F_000             625
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    13.996
_shelx_estimated_absorpt_T_min   0.383
_shelx_estimated_absorpt_T_max   0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX III CMOS area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11448
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.294
_diffrn_reflns_theta_max         33.150
_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 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1340
_reflns_number_gt                1232
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_max     1.000
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_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          
;
 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)+(0.0019P)²+0.8334P] 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       0.0014(2)
_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   0.02(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1340
_refine_ls_number_parameters     43
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0181
_refine_ls_wR_factor_ref         0.0291
_refine_ls_wR_factor_gt          0.0282
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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 0.76899(2) 0.64402(2) 0.7663(5) 0.00671(6) Uani 1 1 d . . . . .
Rh1 Rh 0.000000 0.000000 0.000000 0.0022(4) Uani 0.344(2) 3 d S T P . .
Si1 Si 0.666667 0.333333 0.3488(6) 0.0044(4) Uani 1 3 d S T P . .
S1 S 0.666667 0.333333 -0.0154(6) 0.0080(4) Uani 1 3 d S T P . .
S2 S 0.52523(12) 0.41159(13) 0.4873(6) 0.00676(19) Uani 1 1 d . . . . .
S3 S 0.0813(6) 0.8489(8) 0.7495(10) 0.0088(8) Uani 0.67(3) 1 d . . P . .
S33 S 0.9078(12) 0.1751(12) 0.2608(17) 0.0088(8) Uani 0.33(3) 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 S3 2.819(5) 1_655 ?
La1 S3 2.824(5) 3_565 ?
La1 S33 2.876(11) 4_765 ?
La1 S33 2.908(11) 6 ?
La1 S2 2.9222(12) . ?
La1 S33 2.952(10) 2_656 ?
La1 S3 2.993(4) 5 ?
La1 S33 3.013(9) 2_655 ?
La1 S2 3.0195(11) 3_665 ?
La1 S2 3.0522(11) 4_665 ?
La1 S1 3.0785(8) 1_556 ?
La1 S3 3.172(6) 5_554 ?
Rh1 S3 2.538(9) 6_654 ?
Rh1 S3 2.538(9) 4_564 ?
Rh1 S3 2.538(9) 5_444 ?
Rh1 S3 2.541(7) 3_454 ?
Rh1 S3 2.541(7) 1_544 ?
Rh1 S3 2.541(7) 2_664 ?
Rh1 S33 2.775(10) 4_654 ?
Rh1 S33 2.775(10) 5_564 ?
Rh1 S33 2.775(10) 6_444 ?
Rh1 S33 2.839(9) 1_455 ?
Rh1 S33 2.839(9) 2_545 ?
Rh1 S33 2.839(9) 3_665 ?
Si1 S1 2.094(3) . ?
Si1 S2 2.1313(13) . ?
Si1 S2 2.1313(13) 3_665 ?
Si1 S2 2.1313(13) 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
S3 La1 S3 80.0(4) 1_655 3_565 ?
S3 La1 S33 6.41(17) 1_655 4_765 ?
S3 La1 S33 86.3(3) 3_565 4_765 ?
S3 La1 S33 86.1(3) 1_655 6 ?
S3 La1 S33 6.25(17) 3_565 6 ?
S33 La1 S33 92.4(4) 4_765 6 ?
S3 La1 S2 141.11(9) 1_655 . ?
S3 La1 S2 111.45(14) 3_565 . ?
S33 La1 S2 139.4(2) 4_765 . ?
S33 La1 S2 107.3(2) 6 . ?
S3 La1 S33 80.2(2) 1_655 2_656 ?
S3 La1 S33 79.8(2) 3_565 2_656 ?
S33 La1 S33 80.1(3) 4_765 2_656 ?
S33 La1 S33 79.6(3) 6 2_656 ?
S2 La1 S33 137.29(19) . 2_656 ?
S3 La1 S3 75.39(18) 1_655 5 ?
S3 La1 S3 75.31(16) 3_565 5 ?
S33 La1 S3 75.8(3) 4_765 5 ?
S33 La1 S3 75.6(2) 6 5 ?
S2 La1 S3 142.76(17) . 5 ?
S33 La1 S3 6.19(15) 2_656 5 ?
S3 La1 S33 76.6(3) 1_655 2_655 ?
S3 La1 S33 76.2(3) 3_565 2_655 ?
S33 La1 S33 79.1(3) 4_765 2_655 ?
S33 La1 S33 78.6(3) 6 2_655 ?
S2 La1 S33 70.90(19) . 2_655 ?
S33 La1 S33 149.0(4) 2_656 2_655 ?
S3 La1 S33 142.9(3) 5 2_655 ?
S3 La1 S2 77.26(15) 1_655 3_665 ?
S3 La1 S2 139.18(15) 3_565 3_665 ?
S33 La1 S2 72.7(2) 4_765 3_665 ?
S33 La1 S2 143.27(19) 6 3_665 ?
S2 La1 S2 70.36(4) . 3_665 ?
S33 La1 S2 128.1(2) 2_656 3_665 ?
S3 La1 S2 129.27(10) 5 3_665 ?
S33 La1 S2 65.8(2) 2_655 3_665 ?
S3 La1 S2 143.27(13) 1_655 4_665 ?
S3 La1 S2 72.75(19) 3_565 4_665 ?
S33 La1 S2 146.8(2) 4_765 4_665 ?
S33 La1 S2 66.69(19) 6 4_665 ?
S2 La1 S2 73.38(2) . 4_665 ?
S33 La1 S2 71.2(2) 2_656 4_665 ?
S3 La1 S2 74.24(13) 5 4_665 ?
S33 La1 S2 118.6(2) 2_655 4_665 ?
S2 La1 S2 138.96(3) 3_665 4_665 ?
S3 La1 S1 117.21(19) 1_655 1_556 ?
S3 La1 S1 151.20(16) 3_565 1_556 ?
S33 La1 S1 110.99(18) 4_765 1_556 ?
S33 La1 S1 146.15(19) 6 1_556 ?
S2 La1 S1 70.74(3) . 1_556 ?
S33 La1 S1 80.75(19) 2_656 1_556 ?
S3 La1 S1 86.51(18) 5 1_556 ?
S33 La1 S1 128.34(19) 2_655 1_556 ?
S2 La1 S1 69.49(3) 3_665 1_556 ?
S2 La1 S1 80.99(3) 4_665 1_556 ?
S3 La1 S3 72.5(2) 1_655 5_554 ?
S3 La1 S3 72.5(2) 3_565 5_554 ?
S33 La1 S3 75.4(3) 4_765 5_554 ?
S33 La1 S3 75.3(2) 6 5_554 ?
S2 La1 S3 75.90(15) . 5_554 ?
S33 La1 S3 143.8(3) 2_656 5_554 ?
S3 La1 S3 137.6(3) 5 5_554 ?
S33 La1 S3 5.22(17) 2_655 5_554 ?
S2 La1 S3 68.56(11) 3_665 5_554 ?
S2 La1 S3 119.88(9) 4_665 5_554 ?
S1 La1 S3 132.94(14) 1_556 5_554 ?
S3 Rh1 S3 91.20(18) 6_654 4_564 ?
S3 Rh1 S3 91.20(18) 6_654 5_444 ?
S3 Rh1 S3 91.20(18) 4_564 5_444 ?
S3 Rh1 S3 179.9(2) 6_654 3_454 ?
S3 Rh1 S3 88.88(17) 4_564 3_454 ?
S3 Rh1 S3 88.88(17) 5_444 3_454 ?
S3 Rh1 S3 88.88(17) 6_654 1_544 ?
S3 Rh1 S3 179.9(2) 4_564 1_544 ?
S3 Rh1 S3 88.88(17) 5_444 1_544 ?
S3 Rh1 S3 91.0(3) 3_454 1_544 ?
S3 Rh1 S3 88.88(17) 6_654 2_664 ?
S3 Rh1 S3 88.88(17) 4_564 2_664 ?
S3 Rh1 S3 179.9(2) 5_444 2_664 ?
S3 Rh1 S3 91.0(3) 3_454 2_664 ?
S3 Rh1 S3 91.0(3) 1_544 2_664 ?
S3 Rh1 S33 85.7(3) 6_654 4_654 ?
S3 Rh1 S33 175.29(17) 4_564 4_654 ?
S3 Rh1 S33 85.3(3) 5_444 4_654 ?
S3 Rh1 S33 94.2(3) 3_454 4_654 ?
S3 Rh1 S33 4.8(2) 1_544 4_654 ?
S3 Rh1 S33 94.6(3) 2_664 4_654 ?
S3 Rh1 S33 85.3(3) 6_654 5_564 ?
S3 Rh1 S33 85.7(3) 4_564 5_564 ?
S3 Rh1 S33 175.28(17) 5_444 5_564 ?
S3 Rh1 S33 94.6(3) 3_454 5_564 ?
S3 Rh1 S33 94.2(3) 1_544 5_564 ?
S3 Rh1 S33 4.8(2) 2_664 5_564 ?
S33 Rh1 S33 97.6(2) 4_654 5_564 ?
S3 Rh1 S33 175.28(17) 6_654 6_444 ?
S3 Rh1 S33 85.3(3) 4_564 6_444 ?
S3 Rh1 S33 85.7(3) 5_444 6_444 ?
S3 Rh1 S33 4.8(2) 3_454 6_444 ?
S3 Rh1 S33 94.6(3) 1_544 6_444 ?
S3 Rh1 S33 94.2(3) 2_664 6_444 ?
S33 Rh1 S33 97.6(2) 4_654 6_444 ?
S33 Rh1 S33 97.6(2) 5_564 6_444 ?
S3 Rh1 S33 92.8(3) 6_654 1_455 ?
S3 Rh1 S33 2.5(3) 4_564 1_455 ?
S3 Rh1 S33 93.2(3) 5_444 1_455 ?
S3 Rh1 S33 87.3(3) 3_454 1_455 ?
S3 Rh1 S33 177.3(2) 1_544 1_455 ?
S3 Rh1 S33 86.9(3) 2_664 1_455 ?
S33 Rh1 S33 177.8(3) 4_654 1_455 ?
S33 Rh1 S33 83.85(13) 5_564 1_455 ?
S33 Rh1 S33 83.85(13) 6_444 1_455 ?
S3 Rh1 S33 93.2(3) 6_654 2_545 ?
S3 Rh1 S33 92.8(3) 4_564 2_545 ?
S3 Rh1 S33 2.5(3) 5_444 2_545 ?
S3 Rh1 S33 86.9(3) 3_454 2_545 ?
S3 Rh1 S33 87.3(3) 1_544 2_545 ?
S3 Rh1 S33 177.3(2) 2_664 2_545 ?
S33 Rh1 S33 83.85(13) 4_654 2_545 ?
S33 Rh1 S33 177.8(3) 5_564 2_545 ?
S33 Rh1 S33 83.85(13) 6_444 2_545 ?
S33 Rh1 S33 94.7(3) 1_455 2_545 ?
S3 Rh1 S33 2.5(3) 6_654 3_665 ?
S3 Rh1 S33 93.2(3) 4_564 3_665 ?
S3 Rh1 S33 92.8(3) 5_444 3_665 ?
S3 Rh1 S33 177.3(2) 3_454 3_665 ?
S3 Rh1 S33 86.9(3) 1_544 3_665 ?
S3 Rh1 S33 87.3(3) 2_664 3_665 ?
S33 Rh1 S33 83.85(13) 4_654 3_665 ?
S33 Rh1 S33 83.85(13) 5_564 3_665 ?
S33 Rh1 S33 177.8(3) 6_444 3_665 ?
S33 Rh1 S33 94.7(3) 1_455 3_665 ?
S33 Rh1 S33 94.7(3) 2_545 3_665 ?
S1 Si1 S2 111.94(6) . . ?
S1 Si1 S2 111.94(6) . 3_665 ?
S2 Si1 S2 106.90(6) . 3_665 ?
S1 Si1 S2 111.94(6) . 2_655 ?
S2 Si1 S2 106.90(6) . 2_655 ?
S2 Si1 S2 106.90(6) 3_665 2_655 ?
Si1 S1 La1 114.06(3) . 3_664 ?
Si1 S1 La1 114.06(3) . 2_654 ?
La1 S1 La1 104.52(4) 3_664 2_654 ?
Si1 S1 La1 114.06(3) . 1_554 ?
La1 S1 La1 104.52(4) 3_664 1_554 ?
La1 S1 La1 104.52(4) 2_654 1_554 ?
Si1 S2 La1 92.67(5) . . ?
Si1 S2 La1 90.01(5) . 2_655 ?
La1 S2 La1 110.05(4) . 2_655 ?
Si1 S2 La1 124.67(6) . 4_664 ?
La1 S2 La1 137.99(4) . 4_664 ?
La1 S2 La1 90.35(3) 2_655 4_664 ?
Rh1 S3 Rh1 68.9(2) 4_565 1_566 ?
Rh1 S3 La1 82.9(2) 4_565 1_455 ?
Rh1 S3 La1 80.70(17) 1_566 1_455 ?
Rh1 S3 La1 82.8(2) 4_565 2_665 ?
Rh1 S3 La1 80.59(18) 1_566 2_665 ?
La1 S3 La1 159.6(4) 1_455 2_665 ?
Rh1 S3 La1 77.42(15) 4_565 6_554 ?
Rh1 S3 La1 146.3(4) 1_566 6_554 ?
La1 S3 La1 95.59(12) 1_455 6_554 ?
La1 S3 La1 95.47(13) 2_665 6_554 ?
Rh1 S3 La1 144.9(3) 4_565 6 ?
Rh1 S3 La1 76.01(12) 1_566 6 ?
La1 S3 La1 91.71(15) 1_455 6 ?
La1 S3 La1 91.61(13) 2_665 6 ?
La1 S3 La1 137.6(3) 6_554 6 ?
Rh1 S33 Rh1 61.6(2) 4_655 1_655 ?
Rh1 S33 La1 75.9(3) 4_655 4_764 ?
Rh1 S33 La1 76.9(3) 1_655 4_764 ?
Rh1 S33 La1 75.4(3) 4_655 5_554 ?
Rh1 S33 La1 76.4(2) 1_655 5_554 ?
La1 S33 La1 147.6(4) 4_764 5_554 ?
Rh1 S33 La1 135.3(3) 4_655 3_664 ?
Rh1 S33 La1 73.8(2) 1_655 3_664 ?
La1 S33 La1 95.2(3) 4_764 3_664 ?
La1 S33 La1 94.6(3) 5_554 3_664 ?
Rh1 S33 La1 75.6(2) 4_655 3_665 ?
Rh1 S33 La1 137.2(4) 1_655 3_665 ?
La1 S33 La1 93.9(3) 4_764 3_665 ?
La1 S33 La1 93.3(3) 5_554 3_665 ?
La1 S33 La1 149.0(4) 3_664 3_665 ?

_refine_diff_density_max         1.505
_refine_diff_density_min         -1.962
_refine_diff_density_rms         0.181

