#------------------------------------------------------------------------------
#$Date: 2021-10-20 01:24:05 +0300 (Wed, 20 Oct 2021) $
#$Revision: 270029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/50/1565011.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1565011
loop_
_publ_author_name
'Akopov, Georgiy'
'Hewage, Nethmi'
'Yox, Philip'
'Viswanathan , Gayatri'
'Lee, Shannon'
'Hulsebosch, Liam'
'Cady, Sarah'
'Paterson, Alexander L.'
'Perras, Frédéric A.'
'Xu, Wenqian'
'Wu, Kui'
'Mudryk, Yaroslav'
'Kovnir, Kirill'
_publ_section_title
;
   Synthesis-Enabled Exploration of Chiral and Polar Multivalent
 Quaternary Sulfides 
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03685H
_journal_year                    2021
_chemical_formula_sum            'La6 S14 Sc0.64 Si2'
_chemical_formula_weight         1367.25
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-26 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   10.3383(5)
_cell_length_b                   10.3383(5)
_cell_length_c                   5.7459(4)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      80.256
_cell_measurement_theta_min      4.549
_cell_volume                     531.85(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX III CMOS area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            25524
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.996
_diffrn_reflns_theta_min         2.275
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    13.437
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.269
_exptl_crystal_description       plate
_exptl_crystal_F_000             607
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.024
_exptl_transmission_factor_max   0.748
_exptl_transmission_factor_min   0.603
_refine_diff_density_max         1.094
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.188
_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)
_refine_ls_extinction_coef       0.0034(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         1805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0186
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0071P)²+0.8255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0314
_refine_ls_wR_factor_ref         0.0324
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1674
_reflns_number_total             1805
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc03685h2.cif
_cod_data_source_block           GA1698_La6ScSi2S14
_cod_original_cell_volume        531.85(6)
_cod_database_code               1565011
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.475
_shelx_estimated_absorpt_t_max   0.739
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'
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 . .
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'
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 . ?
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 ?
