#------------------------------------------------------------------------------
#$Date: 2019-11-20 01:45:43 +0200 (Wed, 20 Nov 2019) $
#$Revision: 231059 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/91/4129175.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_4129175
loop_
_publ_author_name
'Zhou, Laidong'
'Assoud, Abdeljalil'
'Zhang, Qiang'
'Wu, Xiaohan'
'Nazar, Linda F.'
_publ_section_title
;
 A New Family of Argyrodite Thioantimonate Lithium Superionic Conductors.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b08357
_journal_year                    2019
_chemical_formula_moiety         'I1.03 Li6.47 S4.97 Sb0.80 Sn0.20'
_chemical_formula_sum            'I1.03 Li6.47 S4.97 Sb0.8 Sn0.2'
_chemical_formula_weight         456.38
_space_group_crystal_system      cubic
_space_group_IT_number           216
_space_group_name_Hall           'F -4 2 3'
_space_group_name_H-M_alt        'F -4 3 m'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4419(6)
_cell_length_b                   10.4419(6)
_cell_length_c                   10.4419(6)
_cell_measurement_reflns_used    202
_cell_measurement_temperature    280(2)
_cell_measurement_theta_max      29.704
_cell_measurement_theta_min      3.379
_cell_volume                     1138.51(11)
_computing_cell_refinement       'SMART, 'Bruker APEX II'
_computing_data_collection       'Bruker kappa APEX II'
_computing_data_reduction        'SMART, 'Bruker APEX II'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016 (Sheldrick, 2016)'
_diffrn_ambient_temperature      280(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER kappa APEX II'
_diffrn_measurement_method       'Omega and phi scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2020
_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         29.704
_diffrn_reflns_theta_min         3.379
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.030
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.663
_exptl_crystal_description       Plate
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Flack x determined using 87 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0096
_refine_ls_R_factor_gt           0.0096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0184P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0236
_refine_ls_wR_factor_ref         0.0236
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                202
_reflns_number_total             202
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Li6.2Sn0.2Sb0.8S5I.cif
_cod_data_source_block           Li6.2Sn0.2Sb0.8S5I
_cod_original_cell_volume        1138.5(2)
_cod_original_formula_sum        'I1.03 Li6.47 S4.97 Sb0.80 Sn0.20'
_cod_database_code               4129175
_shelx_shelxl_version_number     2016/6
_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   0.508
_shelx_estimated_absorpt_t_max   0.942
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, z'
'-y, -x, z'
'y, -x, -z'
'-y, x, -z'
'x, z, y'
'-x, z, -y'
'-x, -z, y'
'x, -z, -y'
'z, y, x'
'z, -y, -x'
'-z, y, -x'
'-z, -y, x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, z+1/2'
'-y, -x+1/2, z+1/2'
'y, -x+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'z, y+1/2, x+1/2'
'z, -y+1/2, -x+1/2'
'-z, y+1/2, -x+1/2'
'-z, -y+1/2, x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, -x, -z+1/2'
'-y+1/2, x, -z+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'z+1/2, y, x+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, y, -x+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, -x+1/2, -z'
'-y+1/2, x+1/2, -z'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'z+1/2, y+1/2, x'
'z+1/2, -y+1/2, -x'
'-z+1/2, y+1/2, -x'
'-z+1/2, -y+1/2, x'
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
I1 I 0.500000 0.500000 0.000000 0.0389(3) Uani 0.990(4) 24 d S T P
S3 S 0.500000 0.500000 0.000000 0.0389(3) Uani 0.010(4) 24 d S T P
Sb1 Sb 0.500000 0.500000 0.500000 0.01371(13) Uani 0.8002 24 d S T P
Sn1 Sn 0.500000 0.500000 0.500000 0.01371(13) Uani 0.1999 24 d S T P
S1 S 0.250000 0.250000 0.250000 0.0200(6) Uani 0.957(5) 24 d S T P
I2 I 0.250000 0.250000 0.250000 0.0200(6) Uani 0.043(5) 24 d S T P
S2 S 0.37149(6) 0.37149(6) 0.62851(6) 0.0208(2) Uani 1 6 d S T P
Li1 Li 0.292(2) 0.5238(14) 0.792(2) 0.039(7) Uani 0.42(5) 2 d S T .
Li2 Li 0.250000 0.521(5) 0.750000 0.042(16) Uiso 0.24(10) 4 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
Sb Sb -0.5866 1.5461 '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'
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
Li1 I1 Li1 52.4(5) 3_656 35_565
Li1 I1 Li1 52.4(5) 3_656 55_664
Li1 I1 Li1 52.4(5) 35_565 55_664
Li1 I1 Li1 119.79(3) 3_656 33_544
Li1 I1 Li1 170.8(6) 35_565 33_544
Li1 I1 Li1 119.79(3) 55_664 33_544
Li1 I1 Li1 170.8(5) 3_656 1_554
Li1 I1 Li1 119.79(3) 35_565 1_554
Li1 I1 Li1 119.79(3) 55_664 1_554
Li1 I1 Li1 67.5(4) 33_544 1_554
Li1 I1 Li1 119.79(3) 3_656 53_454
Li1 I1 Li1 119.79(3) 35_565 53_454
Li1 I1 Li1 170.8(5) 55_664 53_454
Li1 I1 Li1 67.5(4) 33_544 53_454
Li1 I1 Li1 67.5(4) 1_554 53_454
Li1 I1 Li1 90.37(5) 3_656 2_664
Li1 I1 Li1 119.79(3) 35_565 2_664
Li1 I1 Li1 67.5(4) 55_664 2_664
Li1 I1 Li1 52.4(5) 33_544 2_664
Li1 I1 Li1 90.37(4) 1_554 2_664
Li1 I1 Li1 119.79(3) 53_454 2_664
Li1 I1 Li1 119.79(3) 3_656 36_664
Li1 I1 Li1 90.37(4) 35_565 36_664
Li1 I1 Li1 67.5(4) 55_664 36_664
Li1 I1 Li1 90.37(4) 33_544 36_664
Li1 I1 Li1 52.4(5) 1_554 36_664
Li1 I1 Li1 119.79(3) 53_454 36_664
Li1 I1 Li1 67.5(4) 2_664 36_664
Li1 I1 Li1 67.5(4) 3_656 56_655
Li1 I1 Li1 119.79(3) 35_565 56_655
Li1 I1 Li1 90.37(5) 55_664 56_655
Li1 I1 Li1 52.4(5) 33_544 56_655
Li1 I1 Li1 119.79(3) 1_554 56_655
Li1 I1 Li1 90.37(4) 53_454 56_655
Li1 I1 Li1 52.4(5) 2_664 56_655
Li1 I1 Li1 119.79(3) 36_664 56_655
Li1 I1 Li1 90.37(5) 3_656 4_566
Li1 I1 Li1 67.5(4) 35_565 4_566
Li1 I1 Li1 119.79(3) 55_664 4_566
Li1 I1 Li1 119.79(3) 33_544 4_566
Li1 I1 Li1 90.37(5) 1_554 4_566
Li1 I1 Li1 52.4(5) 53_454 4_566
Li1 I1 Li1 170.8(5) 2_664 4_566
Li1 I1 Li1 119.79(3) 36_664 4_566
Li1 I1 Li1 119.79(3) 56_655 4_566
Li1 I1 Li1 67.5(4) 3_656 34_645
Li1 I1 Li1 90.37(4) 35_565 34_645
Li1 I1 Li1 119.79(3) 55_664 34_645
Li1 I1 Li1 90.37(4) 33_544 34_645
Li1 I1 Li1 119.79(3) 1_554 34_645
Li1 I1 Li1 52.4(5) 53_454 34_645
Li1 I1 Li1 119.79(3) 2_664 34_645
Li1 I1 Li1 170.8(5) 36_664 34_645
Li1 I1 Li1 67.5(4) 56_655 34_645
Li1 I1 Li1 52.4(5) 4_566 34_645
Li1 I1 Li1 119.79(3) 3_656 54_465
Li1 I1 Li1 67.5(4) 35_565 54_465
Li1 I1 Li1 90.37(4) 55_664 54_465
Li1 I1 Li1 119.79(3) 33_544 54_465
Li1 I1 Li1 52.4(5) 1_554 54_465
Li1 I1 Li1 90.37(4) 53_454 54_465
Li1 I1 Li1 119.79(3) 2_664 54_465
Li1 I1 Li1 52.4(5) 36_664 54_465
Li1 I1 Li1 170.8(5) 56_655 54_465
Li1 I1 Li1 67.5(4) 4_566 54_465
Li1 I1 Li1 119.79(3) 34_645 54_465
S2 Sb1 S2 109.5 2_665 4_566
S2 Sb1 S2 109.5 2_665 3_656
S2 Sb1 S2 109.5 4_566 3_656
S2 Sb1 S2 109.5 2_665 .
S2 Sb1 S2 109.5 4_566 .
S2 Sb1 S2 109.5 3_656 .
Li2 S1 Li2 180.0 34_645 81_445
Li2 S1 Li2 90.000(1) 34_645 78_456
Li2 S1 Li2 90.000(3) 81_445 78_456
Li2 S1 Li2 90.000(3) 34_645 53_454
Li2 S1 Li2 90.000(4) 81_445 53_454
Li2 S1 Li2 180.0 78_456 53_454
Li2 S1 Li2 90.000(4) 34_645 50_564
Li2 S1 Li2 90.000(3) 81_445 50_564
Li2 S1 Li2 90.000(3) 78_456 50_564
Li2 S1 Li2 90.0 53_454 50_564
Li2 S1 Li2 90.000(1) 34_645 25_544
Li2 S1 Li2 90.000(4) 81_445 25_544
Li2 S1 Li2 90.0 78_456 25_544
Li2 S1 Li2 90.000(3) 53_454 25_544
Li2 S1 Li2 180.0 50_564 25_544
Li2 S1 Li1 165.4(7) 34_645 59_465
Li2 S1 Li1 14.6(7) 81_445 59_465
Li2 S1 Li1 100.3(5) 78_456 59_465
Li2 S1 Li1 79.7(5) 53_454 59_465
Li2 S1 Li1 100.3(5) 50_564 59_465
Li2 S1 Li1 79.7(5) 25_544 59_465
Li2 S1 Li1 100.3(5) 34_645 75_546
Li2 S1 Li1 79.7(5) 81_445 75_546
Li2 S1 Li1 100.3(5) 78_456 75_546
Li2 S1 Li1 79.7(5) 53_454 75_546
Li2 S1 Li1 165.4(7) 50_564 75_546
Li2 S1 Li1 14.6(7) 25_544 75_546
Li1 S1 Li1 67.8(12) 59_465 75_546
Li2 S1 Li1 100.3(5) 34_645 31_654
Li2 S1 Li1 79.7(5) 81_445 31_654
Li2 S1 Li1 165.4(7) 78_456 31_654
Li2 S1 Li1 14.6(7) 53_454 31_654
Li2 S1 Li1 100.3(5) 50_564 31_654
Li2 S1 Li1 79.7(5) 25_544 31_654
Li1 S1 Li1 67.8(12) 59_465 31_654
Li1 S1 Li1 67.8(12) 75_546 31_654
Li2 S1 Li1 100.3(5) 34_645 50_564
Li2 S1 Li1 79.7(5) 81_445 50_564
Li2 S1 Li1 79.7(5) 78_456 50_564
Li2 S1 Li1 100.3(5) 53_454 50_564
Li2 S1 Li1 14.6(7) 50_564 50_564
Li2 S1 Li1 165.4(7) 25_544 50_564
Li1 S1 Li1 91.83(18) 59_465 50_564
Li1 S1 Li1 159.4(10) 75_546 50_564
Li1 S1 Li1 108.3(8) 31_654 50_564
Li2 S1 Li1 14.6(7) 34_645 34_645
Li2 S1 Li1 165.4(7) 81_445 34_645
Li2 S1 Li1 100.3(5) 78_456 34_645
Li2 S1 Li1 79.7(5) 53_454 34_645
Li2 S1 Li1 79.7(5) 50_564 34_645
Li2 S1 Li1 100.3(5) 25_544 34_645
Li1 S1 Li1 159.4(10) 59_465 34_645
Li1 S1 Li1 108.3(8) 75_546 34_645
Li1 S1 Li1 91.83(18) 31_654 34_645
Li1 S1 Li1 91.83(18) 50_564 34_645
Li2 S1 Li1 100.3(5) 34_645 8_656
Li2 S1 Li1 79.7(5) 81_445 8_656
Li2 S1 Li1 14.6(7) 78_456 8_656
Li2 S1 Li1 165.4(7) 53_454 8_656
Li2 S1 Li1 79.7(5) 50_564 8_656
Li2 S1 Li1 100.3(5) 25_544 8_656
Li1 S1 Li1 91.83(18) 59_465 8_656
Li1 S1 Li1 108.3(8) 75_546 8_656
Li1 S1 Li1 159.4(10) 31_654 8_656
Li1 S1 Li1 67.8(12) 50_564 8_656
Li1 S1 Li1 108.3(8) 34_645 8_656
Sb1 S2 Li2 103.7(10) . .
Sb1 S2 Li2 103.7(10) . 33_545
Li2 S2 Li2 114.6(8) . 33_545
Sb1 S2 Li2 103.7(10) . 78_456
Li2 S2 Li2 114.6(8) . 78_456
Li2 S2 Li2 114.6(8) 33_545 78_456
Sb1 S2 Li1 102.8(3) . 33_545
Li2 S2 Li1 101.3(7) . 33_545
Li2 S2 Li1 14.4(7) 33_545 33_545
Li2 S2 Li1 128.0(9) 78_456 33_545
Sb1 S2 Li1 102.8(3) . 51_556
Li2 S2 Li1 14.4(7) . 51_556
Li2 S2 Li1 128.0(9) 33_545 51_556
Li2 S2 Li1 101.3(7) 78_456 51_556
Li1 S2 Li1 115.27(18) 33_545 51_556
Sb1 S2 Li1 102.8(3) . 11_566
Li2 S2 Li1 128.0(9) . 11_566
Li2 S2 Li1 14.4(7) 33_545 11_566
Li2 S2 Li1 101.3(7) 78_456 11_566
Li1 S2 Li1 28.8(14) 33_545 11_566
Li1 S2 Li1 140.5(12) 51_556 11_566
Sb1 S2 Li1 102.8(3) . .
Li2 S2 Li1 14.4(7) . .
Li2 S2 Li1 101.3(7) 33_545 .
Li2 S2 Li1 128.0(9) 78_456 .
Li1 S2 Li1 87.6(14) 33_545 .
Li1 S2 Li1 28.8(14) 51_556 .
Li1 S2 Li1 115.27(18) 11_566 .
Sb1 S2 Li1 102.8(3) . 78_456
Li2 S2 Li1 128.0(9) . 78_456
Li2 S2 Li1 101.3(7) 33_545 78_456
Li2 S2 Li1 14.4(7) 78_456 78_456
Li1 S2 Li1 115.27(18) 33_545 78_456
Li1 S2 Li1 115.27(18) 51_556 78_456
Li1 S2 Li1 87.6(14) 11_566 78_456
Li1 S2 Li1 140.5(12) . 78_456
Sb1 S2 Li1 102.8(3) . 8_656
Li2 S2 Li1 101.3(7) . 8_656
Li2 S2 Li1 128.0(9) 33_545 8_656
Li2 S2 Li1 14.4(7) 78_456 8_656
Li1 S2 Li1 140.5(12) 33_545 8_656
Li1 S2 Li1 87.6(14) 51_556 8_656
Li1 S2 Li1 115.27(18) 11_566 8_656
Li1 S2 Li1 115.27(18) . 8_656
Li1 S2 Li1 28.8(14) 78_456 8_656
Li2 Li1 Li1 3(6) . 51_556
Li2 Li1 S1 78(6) . 25
Li1 Li1 S1 75.4(7) 51_556 25
Li2 Li1 S2 74(4) . .
Li1 Li1 S2 75.6(7) 51_556 .
S1 Li1 S2 124.0(7) 25 .
Li2 Li1 S2 74(4) . 51_556
Li1 Li1 S2 75.6(7) 51_556 51_556
S1 Li1 S2 124.0(7) 25 51_556
S2 Li1 S2 92.9(6) . 51_556
Li2 Li1 Li1 122(5) . 36_665
Li1 Li1 Li1 120.002(12) 51_556 36_665
S1 Li1 Li1 56.1(6) 25 36_665
S2 Li1 Li1 102.5(4) . 36_665
S2 Li1 Li1 160.2(6) 51_556 36_665
Li2 Li1 Li1 122(5) . 54_466
Li1 Li1 Li1 120.002(3) 51_556 54_466
S1 Li1 Li1 56.1(6) 25 54_466
S2 Li1 Li1 160.2(6) . 54_466
S2 Li1 Li1 102.5(4) 51_556 54_466
Li1 Li1 Li1 60.000(2) 36_665 54_466
Li2 Li1 I1 173(6) . 1_556
Li1 Li1 I1 175.4(3) 51_556 1_556
S1 Li1 I1 109.2(8) 25 1_556
S2 Li1 I1 101.3(8) . 1_556
S2 Li1 I1 101.3(7) 51_556 1_556
Li1 Li1 I1 63.8(2) 36_665 1_556
Li1 Li1 I1 63.8(2) 54_466 1_556
Li2 Li1 Li2 113(5) . 10_656
Li1 Li1 Li2 110.3(9) 51_556 10_656
S1 Li1 Li2 49.4(9) 25 10_656
S2 Li1 Li2 100.4(5) . 10_656
S2 Li1 Li2 166.4(7) 51_556 10_656
Li1 Li1 Li2 9.7(9) 36_665 10_656
Li1 Li1 Li2 63.9(4) 54_466 10_656
I1 Li1 Li2 73.5(9) 1_556 10_656
Li2 Li1 Li2 113(5) . 54_466
Li1 Li1 Li2 110.3(9) 51_556 54_466
S1 Li1 Li2 49.4(9) 25 54_466
S2 Li1 Li2 166.4(7) . 54_466
S2 Li1 Li2 100.4(5) 51_556 54_466
Li1 Li1 Li2 63.9(4) 36_665 54_466
Li1 Li1 Li2 9.7(9) 54_466 54_466
I1 Li1 Li2 73.5(9) 1_556 54_466
Li2 Li1 Li2 66.2(10) 10_656 54_466
Li2 Li1 Li1 118(5) . 53_455
Li1 Li1 Li1 120.000(13) 51_556 53_455
S1 Li1 Li1 144.1(4) 25 53_455
S2 Li1 Li1 91.9(5) . 53_455
S2 Li1 Li1 46.2(7) 51_556 53_455
Li1 Li1 Li1 119.999(4) 36_665 53_455
Li1 Li1 Li1 89.999(1) 54_466 53_455
I1 Li1 Li1 56.3(2) 1_556 53_455
Li2 Li1 Li1 129.7(9) 10_656 53_455
Li2 Li1 Li1 95.3(10) 54_466 53_455
Li2 Li1 Li1 118(5) . 33_545
Li1 Li1 Li1 120.000(3) 51_556 33_545
S1 Li1 Li1 144.1(4) 25 33_545
S2 Li1 Li1 46.2(7) . 33_545
S2 Li1 Li1 91.9(5) 51_556 33_545
Li1 Li1 Li1 89.999(5) 36_665 33_545
Li1 Li1 Li1 119.999(8) 54_466 33_545
I1 Li1 Li1 56.3(2) 1_556 33_545
Li2 Li1 Li1 95.3(10) 10_656 33_545
Li2 Li1 Li1 129.7(9) 54_466 33_545
Li1 Li1 Li1 59.999(1) 53_455 33_545
Li1 Li2 Li1 175(10) . 51_556
Li1 Li2 S2 92(4) . .
Li1 Li2 S2 92(4) 51_556 .
Li1 Li2 S2 92(4) . 51_556
Li1 Li2 S2 92(4) 51_556 51_556
S2 Li2 S2 98(2) . 51_556
Li1 Li2 S1 87(6) . 25
Li1 Li2 S1 87(6) 51_556 25
S2 Li2 S1 131.0(10) . 25
S2 Li2 S1 131.0(10) 51_556 25
Li1 Li2 Li1 48(4) . 36_665
Li1 Li2 Li1 127(6) 51_556 36_665
S2 Li2 Li1 94.74(16) . 36_665
S2 Li2 Li1 138.3(5) 51_556 36_665
S1 Li2 Li1 50.8(10) 25 36_665
Li1 Li2 Li1 48(4) . 54_466
Li1 Li2 Li1 127(6) 51_556 54_466
S2 Li2 Li1 138.3(5) . 54_466
S2 Li2 Li1 94.74(16) 51_556 54_466
S1 Li2 Li1 50.8(10) 25 54_466
Li1 Li2 Li1 52.2(8) 36_665 54_466
Li1 Li2 Li1 127(6) . 7_665
Li1 Li2 Li1 48(4) 51_556 7_665
S2 Li2 Li1 94.74(16) . 7_665
S2 Li2 Li1 138.3(5) 51_556 7_665
S1 Li2 Li1 50.8(10) 25 7_665
Li1 Li2 Li1 79.4(18) 36_665 7_665
Li1 Li2 Li1 102(2) 54_466 7_665
Li1 Li2 Li1 127(6) . 83_466
Li1 Li2 Li1 48(4) 51_556 83_466
S2 Li2 Li1 138.3(5) . 83_466
S2 Li2 Li1 94.74(16) 51_556 83_466
S1 Li2 Li1 50.8(10) 25 83_466
Li1 Li2 Li1 102(2) 36_665 83_466
Li1 Li2 Li1 79.4(18) 54_466 83_466
Li1 Li2 Li1 52.2(8) 7_665 83_466
Li1 Li2 Li2 58(5) . 10_656
Li1 Li2 Li2 118(5) 51_556 10_656
S2 Li2 Li2 95.0(9) . 10_656
S2 Li2 Li2 147.3(4) 51_556 10_656
S1 Li2 Li2 45.000(4) 25 10_656
Li1 Li2 Li2 9.7(9) 36_665 10_656
Li1 Li2 Li2 56.9(5) 54_466 10_656
Li1 Li2 Li2 69.7(9) 7_665 10_656
Li1 Li2 Li2 95.3(10) 83_466 10_656
Li1 Li2 Li2 58(5) . 54_466
Li1 Li2 Li2 118(5) 51_556 54_466
S2 Li2 Li2 147.3(4) . 54_466
S2 Li2 Li2 95.0(9) 51_556 54_466
S1 Li2 Li2 45.000(1) 25 54_466
Li1 Li2 Li2 56.9(5) 36_665 54_466
Li1 Li2 Li2 9.7(9) 54_466 54_466
Li1 Li2 Li2 95.3(10) 7_665 54_466
Li1 Li2 Li2 69.7(9) 83_466 54_466
Li2 Li2 Li2 60.000(5) 10_656 54_466
Li1 Li2 Li2 118(5) . 77_455
Li1 Li2 Li2 58(5) 51_556 77_455
S2 Li2 Li2 95.0(9) . 77_455
S2 Li2 Li2 147.3(4) 51_556 77_455
S1 Li2 Li2 45.000(1) 25 77_455
Li1 Li2 Li2 69.7(9) 36_665 77_455
Li1 Li2 Li2 95.3(10) 54_466 77_455
Li1 Li2 Li2 9.7(9) 7_665 77_455
Li1 Li2 Li2 56.9(5) 83_466 77_455
Li2 Li2 Li2 60.000(4) 10_656 77_455
Li2 Li2 Li2 90.000(4) 54_466 77_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Li1 3.09(3) 3_656
I1 Li1 3.09(3) 35_565
I1 Li1 3.09(3) 55_664
I1 Li1 3.09(3) 33_544
I1 Li1 3.09(3) 1_554
I1 Li1 3.09(3) 53_454
I1 Li1 3.09(3) 2_664
I1 Li1 3.09(3) 36_664
I1 Li1 3.09(3) 56_655
I1 Li1 3.09(3) 4_566
I1 Li1 3.09(3) 34_645
I1 Li1 3.09(3) 54_465
Sb1 S2 2.3241(11) 2_665
Sb1 S2 2.3241(11) 4_566
Sb1 S2 2.3241(11) 3_656
Sb1 S2 2.3241(11) .
S1 Li2 2.39(5) 34_645
S1 Li2 2.39(5) 81_445
S1 Li2 2.39(5) 78_456
S1 Li2 2.39(5) 53_454
S1 Li2 2.39(5) 50_564
S1 Li2 2.39(5) 25_544
S1 Li1 2.441(17) 59_465
S1 Li1 2.441(17) 75_546
S1 Li1 2.441(17) 31_654
S1 Li1 2.441(17) 50_564
S1 Li1 2.441(17) 34_645
S1 Li1 2.441(17) 8_656
S2 Li2 2.38(4) .
S2 Li2 2.38(4) 33_545
S2 Li2 2.38(4) 78_456
S2 Li1 2.475(12) 33_545
S2 Li1 2.475(12) 51_556
S2 Li1 2.475(12) 11_566
S2 Li1 2.475(12) .
S2 Li1 2.475(12) 78_456
S2 Li1 2.475(12) 8_656
Li1 Li2 0.62(3) .
Li1 Li1 1.23(6) 51_556
Li1 Li1 2.72(4) 36_665
Li1 Li1 2.72(4) 54_466
Li1 Li2 3.10(4) 10_656
Li1 Li2 3.10(4) 54_466
Li1 Li1 3.43(4) 53_455
Li1 Li1 3.43(4) 33_545
Li2 Li2 3.38(8) 10_656
Li2 Li2 3.38(8) 54_466
Li2 Li2 3.38(8) 77_455
