#------------------------------------------------------------------------------
#$Date: 2016-03-22 14:10:13 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178986 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/09/4120994.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_4120994
loop_
_publ_author_name
'Philipp Bron'
'Sebastian Johansson'
'Klaus Zick'
'Jörn Schmedt auf der Günne'
'Stefanie Dehnen'
'Bernhard Roling'
_publ_section_title
;
 Li10SnP2S12: An Affordable Lithium Superionic Conductor
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15694
_journal_page_last               15697
_journal_paper_doi               10.1021/ja407393y
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'Li10 P2 S12 Sn'
_chemical_formula_weight         634.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           137
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2a'
_symmetry_space_group_name_H-M   'P 42/n m c :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7057(4)
_cell_length_b                   8.7057(4)
_cell_length_c                   12.7389(9)
_cell_measurement_temperature    100(2)
_cell_volume                     965.47(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6980
_diffrn_reflns_theta_full        26.74
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    2.763
_exptl_absorpt_correction_T_max  0.256
_exptl_absorpt_correction_T_min  0.171
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
psi-scan of intensities by 'XPREP'
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_description       plate
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0653P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                419
_reflns_number_total             585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja407393y_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_database_code               4120994
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z-1/2'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Li1 Li 0.514(2) 0.490(2) 0.9280(19) 0.088(7) Uani 0.50 1 d P
Li2 Li 0.473(5) 0.493(3) 0.785(3) 0.088(17) Uani 0.30 1 d P
Li3 Li 0.2500 0.2500 0.8063(13) 0.077(5) Uani 1 4 d S
Li4 Li 0.2500 0.7500 1.0042(17) 0.085(8) Uani 0.80 4 d SP
P1 P 0.7500 0.2500 0.7500 0.0320(6) Uani 1 8 d S
Sn2 Sn 0.2500 0.2500 1.06369(7) 0.0436(3) Uani 0.50 4 d SP
P2 P 0.2500 0.2500 1.06369(7) 0.0436(3) Uani 0.50 4 d SP
S1 S 0.56023(17) 0.2500 0.84246(11) 0.0445(4) Uani 1 2 d S
S2 S 0.2500 0.4596(2) 0.65620(13) 0.0539(5) Uani 1 2 d S
S3 S 0.2500 0.4534(2) 0.96044(13) 0.0462(4) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
Li2 Li1 Li1 160(2) . 9_667
Li2 Li1 S3 89.1(18) . .
Li1 Li1 S3 73.3(11) 9_667 .
Li2 Li1 S1 66.5(10) . .
Li1 Li1 S1 123.9(18) 9_667 .
S3 Li1 S1 97.3(7) . .
Li2 Li1 S2 65.4(12) . 12_667
Li1 Li1 S2 110.1(15) 9_667 12_667
S3 Li1 S2 106.5(8) . 12_667
S1 Li1 S2 125.2(10) . 12_667
Li2 Li1 S3 134.5(19) . 9_667
Li1 Li1 S3 62.4(11) 9_667 9_667
S3 Li1 S3 135.6(10) . 9_667
S1 Li1 S3 106.8(8) . 9_667
S2 Li1 S3 89.3(6) 12_667 9_667
Li2 Li1 Li2 11(2) . 8_666
Li1 Li1 Li2 164.6(19) 9_667 8_666
S3 Li1 Li2 99.6(10) . 8_666
S1 Li1 Li2 69.9(10) . 8_666
S2 Li1 Li2 58.1(11) 12_667 8_666
S3 Li1 Li2 123.3(11) 9_667 8_666
Li2 Li1 Li4 114.9(13) . 9_667
Li1 Li1 Li4 82.9(15) 9_667 9_667
S3 Li1 Li4 121.0(9) . 9_667
S1 Li1 Li4 54.5(5) . 9_667
S2 Li1 Li4 132.4(7) 12_667 9_667
S3 Li1 Li4 55.4(5) 9_667 9_667
Li2 Li1 Li4 112.3(9) 8_666 9_667
Li2 Li1 P2 98.7(17) . 9_667
Li1 Li1 P2 88.9(13) 9_667 9_667
S3 Li1 P2 138.4(8) . 9_667
S1 Li1 P2 123.3(7) . 9_667
S2 Li1 P2 44.5(3) 12_667 9_667
S3 Li1 P2 45.2(3) 9_667 9_667
Li2 Li1 P2 87.8(11) 8_666 9_667
Li4 Li1 P2 92.5(5) 9_667 9_667
Li2 Li1 Sn2 98.7(17) . 9_667
Li1 Li1 Sn2 88.9(13) 9_667 9_667
S3 Li1 Sn2 138.4(8) . 9_667
S1 Li1 Sn2 123.3(7) . 9_667
S2 Li1 Sn2 44.5(3) 12_667 9_667
S3 Li1 Sn2 45.2(3) 9_667 9_667
Li2 Li1 Sn2 87.8(11) 8_666 9_667
Li4 Li1 Sn2 92.5(5) 9_667 9_667
P2 Li1 Sn2 0.0 9_667 9_667
Li2 Li1 Li4 97.9(13) . .
Li1 Li1 Li4 64.0(12) 9_667 .
S3 Li1 Li4 51.3(4) . .
S1 Li1 Li4 146.5(8) . .
S2 Li1 Li4 65.1(5) 12_667 .
S3 Li1 Li4 105.0(7) 9_667 .
Li2 Li1 Li4 100.9(10) 8_666 .
Li4 Li1 Li4 146.8(8) 9_667 .
P2 Li1 Li4 87.1(5) 9_667 .
Sn2 Li1 Li4 87.1(5) 9_667 .
Li2 Li1 Li3 56.2(16) . .
Li1 Li1 Li3 114.4(14) 9_667 .
S3 Li1 Li3 49.6(4) . .
S1 Li1 Li3 51.9(4) . .
S2 Li1 Li3 114.3(8) 12_667 .
S3 Li1 Li3 154.3(9) 9_667 .
Li2 Li1 Li3 67.2(10) 8_666 .
Li4 Li1 Li3 99.3(6) 9_667 .
P2 Li1 Li3 154.9(9) 9_667 .
Sn2 Li1 Li3 154.9(9) 9_667 .
Li4 Li1 Li3 94.7(5) . .
Li2 Li2 Li1 147(5) 8_666 .
Li2 Li2 S1 116.8(11) 8_666 .
Li1 Li2 S1 67.6(10) . .
Li2 Li2 S2 86(4) 8_666 12_667
Li1 Li2 S2 70.6(11) . 12_667
S1 Li2 S2 130.6(12) . 12_667
Li2 Li2 S2 71(3) 8_666 .
Li1 Li2 S2 141(3) . .
S1 Li2 S2 109.8(13) . .
S2 Li2 S2 119.2(9) 12_667 .
Li2 Li2 Li1 22(3) 8_666 8_666
Li1 Li2 Li1 162(2) . 8_666
S1 Li2 Li1 104.2(12) . 8_666
S2 Li2 Li1 107.3(16) 12_667 8_666
S2 Li2 Li1 56.7(7) . 8_666
Li2 Li2 Li3 120(4) 8_666 .
Li1 Li2 Li3 91.5(19) . .
S1 Li2 Li3 62.0(9) . .
S2 Li2 Li3 144.2(19) 12_667 .
S2 Li2 Li3 57.7(9) . .
Li1 Li2 Li3 99.0(10) 8_666 .
Li2 Li2 S1 45.8(13) 8_666 11_667
Li1 Li2 S1 112.3(17) . 11_667
S1 Li2 S1 76.4(10) . 11_667
S2 Li2 S1 96.7(17) 12_667 11_667
S2 Li2 S1 104.4(11) . 11_667
Li1 Li2 S1 49.5(9) 8_666 11_667
Li3 Li2 S1 119.0(9) . 11_667
Li2 Li2 S3 155(2) 8_666 .
Li1 Li2 S3 52.3(14) . .
S1 Li2 S3 82.8(13) . .
S2 Li2 S3 92.0(11) 12_667 .
S2 Li2 S3 88.6(15) . .
Li1 Li2 S3 145.1(15) 8_666 .
Li3 Li2 S3 53.6(10) . .
S1 Li2 S3 158.2(9) 11_667 .
Li2 Li2 Li3 45(4) 8_666 11_667
Li1 Li2 Li3 101.8(17) . 11_667
S1 Li2 Li3 116.9(16) . 11_667
S2 Li2 Li3 49.1(9) 12_667 11_667
S2 Li2 Li3 112.5(12) . 11_667
Li1 Li2 Li3 66.4(11) 8_666 11_667
Li3 Li2 Li3 165.1(12) . 11_667
S1 Li2 Li3 49.5(8) 11_667 11_667
S3 Li2 Li3 140.9(9) . 11_667
S2 Li3 S2 87.3(5) . 2
S2 Li3 S3 94.30(6) . .
S2 Li3 S3 178.4(5) 2 .
S2 Li3 S3 178.4(5) . 2
S2 Li3 S3 94.30(6) 2 2
S3 Li3 S3 84.1(5) . 2
S2 Li3 S1 97.0(2) . 2
S2 Li3 S1 97.0(2) 2 2
S3 Li3 S1 82.8(3) . 2
S3 Li3 S1 82.8(3) 2 2
S2 Li3 S1 97.0(2) . .
S2 Li3 S1 97.0(2) 2 .
S3 Li3 S1 82.8(3) . .
S3 Li3 S1 82.8(3) 2 .
S1 Li3 S1 160.6(7) 2 .
S2 Li3 Li2 54.9(5) . .
S2 Li3 Li2 116.1(9) 2 .
S3 Li3 Li2 65.0(7) . .
S3 Li3 Li2 124.1(6) 2 .
S1 Li3 Li2 132.7(6) 2 .
S1 Li3 Li2 49.7(5) . .
S2 Li3 Li2 116.1(9) . 2
S2 Li3 Li2 54.9(5) 2 2
S3 Li3 Li2 124.1(6) . 2
S3 Li3 Li2 65.0(7) 2 2
S1 Li3 Li2 49.7(5) 2 2
S1 Li3 Li2 132.7(6) . 2
Li2 Li3 Li2 169.3(14) . 2
S2 Li3 Li2 54.9(5) . 14_655
S2 Li3 Li2 116.1(9) 2 14_655
S3 Li3 Li2 65.0(7) . 14_655
S3 Li3 Li2 124.1(6) 2 14_655
S1 Li3 Li2 49.7(5) 2 14_655
S1 Li3 Li2 132.7(7) . 14_655
Li2 Li3 Li2 84.4(12) . 14_655
Li2 Li3 Li2 94.6(13) 2 14_655
S2 Li3 Li2 116.1(9) . 13_565
S2 Li3 Li2 54.9(5) 2 13_565
S3 Li3 Li2 124.1(6) . 13_565
S3 Li3 Li2 65.0(7) 2 13_565
S1 Li3 Li2 132.7(7) 2 13_565
S1 Li3 Li2 49.7(5) . 13_565
Li2 Li3 Li2 94.6(13) . 13_565
Li2 Li3 Li2 84.4(12) 2 13_565
Li2 Li3 Li2 169.3(14) 14_655 13_565
S2 Li3 P2 43.7(2) . 3_554
S2 Li3 P2 43.7(2) 2 3_554
S3 Li3 P2 138.0(2) . 3_554
S3 Li3 P2 138.0(2) 2 3_554
S1 Li3 P2 99.7(3) 2 3_554
S1 Li3 P2 99.7(3) . 3_554
Li2 Li3 P2 84.7(7) . 3_554
Li2 Li3 P2 84.7(7) 2 3_554
Li2 Li3 P2 84.7(7) 14_655 3_554
Li2 Li3 P2 84.7(7) 13_565 3_554
S2 Li3 Sn2 43.7(2) . 3_554
S2 Li3 Sn2 43.7(2) 2 3_554
S3 Li3 Sn2 138.0(2) . 3_554
S3 Li3 Sn2 138.0(2) 2 3_554
S1 Li3 Sn2 99.7(3) 2 3_554
S1 Li3 Sn2 99.7(3) . 3_554
Li2 Li3 Sn2 84.7(7) . 3_554
Li2 Li3 Sn2 84.7(7) 2 3_554
Li2 Li3 Sn2 84.7(7) 14_655 3_554
Li2 Li3 Sn2 84.7(7) 13_565 3_554
P2 Li3 Sn2 0.0 3_554 3_554
S1 Li4 S1 80.4(6) 9_667 10_567
S1 Li4 S3 99.3(3) 9_667 .
S1 Li4 S3 99.3(3) 10_567 .
S1 Li4 S3 99.3(3) 9_667 2_565
S1 Li4 S3 99.3(3) 10_567 2_565
S3 Li4 S3 155.7(9) . 2_565
S1 Li4 Li1 49.4(4) 9_667 5_657
S1 Li4 Li1 102.6(7) 10_567 5_657
S3 Li4 Li1 136.7(4) . 5_657
S3 Li4 Li1 52.5(4) 2_565 5_657
S1 Li4 Li1 102.6(7) 9_667 6_467
S1 Li4 Li1 49.4(4) 10_567 6_467
S3 Li4 Li1 52.5(4) . 6_467
S3 Li4 Li1 136.7(4) 2_565 6_467
Li1 Li4 Li1 147.1(12) 5_657 6_467
S1 Li4 Li1 49.4(4) 9_667 9_667
S1 Li4 Li1 102.6(7) 10_567 9_667
S3 Li4 Li1 52.5(4) . 9_667
S3 Li4 Li1 136.7(4) 2_565 9_667
Li1 Li4 Li1 86.2(8) 5_657 9_667
Li1 Li4 Li1 84.6(8) 6_467 9_667
S1 Li4 Li1 102.6(7) 9_667 10_567
S1 Li4 Li1 49.4(4) 10_567 10_567
S3 Li4 Li1 136.7(4) . 10_567
S3 Li4 Li1 52.5(4) 2_565 10_567
Li1 Li4 Li1 84.6(8) 5_657 10_567
Li1 Li4 Li1 86.2(8) 6_467 10_567
Li1 Li4 Li1 147.1(12) 9_667 10_567
S1 Li4 Li1 131.3(6) 9_667 14_655
S1 Li4 Li1 77.3(4) 10_567 14_655
S3 Li4 Li1 44.1(3) . 14_655
S3 Li4 Li1 126.6(6) 2_565 14_655
Li1 Li4 Li1 179.2(7) 5_657 14_655
Li1 Li4 Li1 33.2(8) 6_467 14_655
Li1 Li4 Li1 94.6(2) 9_667 14_655
Li1 Li4 Li1 94.7(2) 10_567 14_655
S1 Li4 Li1 77.3(4) 9_667 13_575
S1 Li4 Li1 131.3(6) 10_567 13_575
S3 Li4 Li1 126.6(6) . 13_575
S3 Li4 Li1 44.1(3) 2_565 13_575
Li1 Li4 Li1 33.2(8) 5_657 13_575
Li1 Li4 Li1 179.2(7) 6_467 13_575
Li1 Li4 Li1 94.7(2) 9_667 13_575
Li1 Li4 Li1 94.6(2) 10_567 13_575
Li1 Li4 Li1 146.5(11) 14_655 13_575
S1 Li4 Li1 131.3(6) 9_667 2_565
S1 Li4 Li1 77.3(4) 10_567 2_565
S3 Li4 Li1 126.6(6) . 2_565
S3 Li4 Li1 44.1(3) 2_565 2_565
Li1 Li4 Li1 94.6(2) 5_657 2_565
Li1 Li4 Li1 94.7(2) 6_467 2_565
Li1 Li4 Li1 179.2(7) 9_667 2_565
Li1 Li4 Li1 33.2(8) 10_567 2_565
Li1 Li4 Li1 84.5(7) 14_655 2_565
Li1 Li4 Li1 86.0(7) 13_575 2_565
S1 Li4 Li1 77.3(4) 9_667 .
S1 Li4 Li1 131.3(6) 10_567 .
S3 Li4 Li1 44.1(3) . .
S3 Li4 Li1 126.6(6) 2_565 .
Li1 Li4 Li1 94.7(2) 5_657 .
Li1 Li4 Li1 94.6(2) 6_467 .
Li1 Li4 Li1 33.2(8) 9_667 .
Li1 Li4 Li1 179.2(7) 10_567 .
Li1 Li4 Li1 86.0(7) 14_655 .
Li1 Li4 Li1 84.5(7) 13_575 .
Li1 Li4 Li1 146.5(11) 2_565 .
S1 P1 S1 109.69(4) 12_657 2_655
S1 P1 S1 109.03(9) 12_657 11_667
S1 P1 S1 109.69(4) 2_655 11_667
S1 P1 S1 109.69(4) 12_657 .
S1 P1 S1 109.03(9) 2_655 .
S1 P1 S1 109.69(4) 11_667 .
S2 Sn2 S2 114.30(10) 4 3
S2 Sn2 S3 108.88(3) 4 2
S2 Sn2 S3 108.88(3) 3 2
S2 Sn2 S3 108.88(3) 4 .
S2 Sn2 S3 108.88(3) 3 .
S3 Sn2 S3 106.78(9) 2 .
S2 Sn2 Li1 54.4(5) 4 9_667
S2 Sn2 Li1 123.0(4) 3 9_667
S3 Sn2 Li1 128.0(4) 2 9_667
S3 Sn2 Li1 55.0(5) . 9_667
S2 Sn2 Li1 123.0(4) 4 10_557
S2 Sn2 Li1 54.4(5) 3 10_557
S3 Sn2 Li1 55.0(5) 2 10_557
S3 Sn2 Li1 128.0(4) . 10_557
Li1 Sn2 Li1 176.0(9) 9_667 10_557
S2 Sn2 Li1 54.4(4) 4 5_647
S2 Sn2 Li1 123.0(4) 3 5_647
S3 Sn2 Li1 55.0(5) 2 5_647
S3 Sn2 Li1 128.0(4) . 5_647
Li1 Sn2 Li1 95.6(8) 9_667 5_647
Li1 Sn2 Li1 84.3(8) 10_557 5_647
S2 Sn2 Li1 123.0(4) 4 6_467
S2 Sn2 Li1 54.4(4) 3 6_467
S3 Sn2 Li1 128.0(4) 2 6_467
S3 Sn2 Li1 55.0(5) . 6_467
Li1 Sn2 Li1 84.3(8) 9_667 6_467
Li1 Sn2 Li1 95.6(8) 10_557 6_467
Li1 Sn2 Li1 176.0(9) 5_647 6_467
S2 Sn2 Li3 57.15(5) 4 3
S2 Sn2 Li3 57.15(5) 3 3
S3 Sn2 Li3 126.61(4) 2 3
S3 Sn2 Li3 126.61(4) . 3
Li1 Sn2 Li3 88.0(5) 9_667 3
Li1 Sn2 Li3 88.0(5) 10_557 3
Li1 Sn2 Li3 88.0(5) 5_647 3
Li1 Sn2 Li3 88.0(5) 6_467 3
S2 Sn2 Li3 122.85(5) 4 .
S2 Sn2 Li3 122.85(5) 3 .
S3 Sn2 Li3 53.39(4) 2 .
S3 Sn2 Li3 53.39(4) . .
Li1 Sn2 Li3 92.0(5) 9_667 .
Li1 Sn2 Li3 92.0(5) 10_557 .
Li1 Sn2 Li3 92.0(5) 5_647 .
Li1 Sn2 Li3 92.0(5) 6_467 .
Li3 Sn2 Li3 180.000(5) 3 .
P1 S1 Li2 94.8(13) . .
P1 S1 Li2 94.8(13) . 13_565
Li2 S1 Li2 127.0(15) . 13_565
P1 S1 Li1 113.7(5) . .
Li2 S1 Li1 45.9(9) . .
Li2 S1 Li1 150.3(13) 13_565 .
P1 S1 Li1 113.7(5) . 13_565
Li2 S1 Li1 150.3(13) . 13_565
Li2 S1 Li1 45.9(9) 13_565 13_565
Li1 S1 Li1 121.8(12) . 13_565
P1 S1 Li4 85.3(3) . 9_667
Li2 S1 Li4 116.3(7) . 9_667
Li2 S1 Li4 116.3(7) 13_565 9_667
Li1 S1 Li4 76.1(6) . 9_667
Li1 S1 Li4 76.1(6) 13_565 9_667
P1 S1 Li3 134.8(3) . .
Li2 S1 Li3 68.3(12) . .
Li2 S1 Li3 68.3(12) 13_565 .
Li1 S1 Li3 84.9(5) . .
Li1 S1 Li3 84.9(5) 13_565 .
Li4 S1 Li3 139.9(5) 9_667 .
P1 S1 Li2 79.0(6) . 12_657
Li2 S1 Li2 120.8(3) . 12_657
Li2 S1 Li2 17.4(14) 13_565 12_657
Li1 S1 Li2 160.1(8) . 12_657
Li1 S1 Li2 60.6(8) 13_565 12_657
Li4 S1 Li2 121.6(6) 9_667 12_657
Li3 S1 Li2 75.6(7) . 12_657
P1 S1 Li2 79.0(6) . 8_666
Li2 S1 Li2 17.4(14) . 8_666
Li2 S1 Li2 120.8(3) 13_565 8_666
Li1 S1 Li2 60.6(8) . 8_666
Li1 S1 Li2 160.1(8) 13_565 8_666
Li4 S1 Li2 121.6(6) 9_667 8_666
Li3 S1 Li2 75.6(6) . 8_666
Li2 S1 Li2 110.0(10) 12_657 8_666
P2 S2 Sn2 0.0 3_554 3_554
P2 S2 Li2 111.8(7) 3_554 8_666
Sn2 S2 Li2 111.8(7) 3_554 8_666
P2 S2 Li2 111.8(7) 3_554 11_567
Sn2 S2 Li2 111.8(7) 3_554 11_567
Li2 S2 Li2 133.8(11) 8_666 11_567
P2 S2 Li1 81.1(5) 3_554 11_567
Sn2 S2 Li1 81.1(5) 3_554 11_567
Li2 S2 Li1 159.5(12) 8_666 11_567
Li2 S2 Li1 44.0(9) 11_567 11_567
P2 S2 Li1 81.1(5) 3_554 8_666
Sn2 S2 Li1 81.1(5) 3_554 8_666
Li2 S2 Li1 44.0(9) 8_666 8_666
Li2 S2 Li1 159.5(12) 11_567 8_666
Li1 S2 Li1 128.4(10) 11_567 8_666
P2 S2 Li2 116.4(6) 3_554 14_655
Sn2 S2 Li2 116.4(6) 3_554 14_655
Li2 S2 Li2 118.1(8) 8_666 14_655
Li2 S2 Li2 23(2) 11_567 14_655
Li1 S2 Li2 65.2(13) 11_567 14_655
Li1 S2 Li2 160.9(9) 8_666 14_655
P2 S2 Li2 116.4(6) 3_554 .
Sn2 S2 Li2 116.4(6) 3_554 .
Li2 S2 Li2 23(2) 8_666 .
Li2 S2 Li2 118.1(8) 11_567 .
Li1 S2 Li2 160.9(9) 11_567 .
Li1 S2 Li2 65.2(13) 8_666 .
Li2 S2 Li2 99(2) 14_655 .
P2 S2 Li3 79.2(3) 3_554 .
Sn2 S2 Li3 79.2(3) 3_554 .
Li2 S2 Li3 86.9(12) 8_666 .
Li2 S2 Li3 86.9(12) 11_567 .
Li1 S2 Li3 111.8(5) 11_567 .
Li1 S2 Li3 111.8(5) 8_666 .
Li2 S2 Li3 67.3(10) 14_655 .
Li2 S2 Li3 67.3(10) . .
Sn2 S3 Li1 102.2(6) . 14_655
Sn2 S3 Li1 102.2(6) . .
Li1 S3 Li1 154.5(12) 14_655 .
Sn2 S3 Li1 79.9(5) . 9_667
Li1 S3 Li1 149.2(3) 14_655 9_667
Li1 S3 Li1 44.4(10) . 9_667
Sn2 S3 Li1 79.9(5) . 6_467
Li1 S3 Li1 44.4(10) 14_655 6_467
Li1 S3 Li1 149.2(3) . 6_467
Li1 S3 Li1 107.5(10) 9_667 6_467
Sn2 S3 Li4 131.2(5) . .
Li1 S3 Li4 84.6(5) 14_655 .
Li1 S3 Li4 84.6(5) . .
Li1 S3 Li4 72.0(5) 9_667 .
Li1 S3 Li4 72.0(5) 6_467 .
Sn2 S3 Li3 84.6(2) . .
Li1 S3 Li3 87.7(5) 14_655 .
Li1 S3 Li3 87.7(5) . .
Li1 S3 Li3 123.0(5) 9_667 .
Li1 S3 Li3 123.0(5) 6_467 .
Li4 S3 Li3 144.2(5) . .
Sn2 S3 Li2 122.8(5) . .
Li1 S3 Li2 119.2(8) 14_655 .
Li1 S3 Li2 38.5(8) . .
Li1 S3 Li2 82.6(8) 9_667 .
Li1 S3 Li2 157.0(7) 6_467 .
Li4 S3 Li2 92.5(6) . .
Li3 S3 Li2 61.4(6) . .
Sn2 S3 Li2 122.8(5) . 14_655
Li1 S3 Li2 38.5(8) 14_655 14_655
Li1 S3 Li2 119.2(8) . 14_655
Li1 S3 Li2 157.0(7) 9_667 14_655
Li1 S3 Li2 82.6(8) 6_467 14_655
Li4 S3 Li2 92.5(6) . 14_655
Li3 S3 Li2 61.4(6) . 14_655
Li2 S3 Li2 81.2(11) . 14_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 Li2 1.85(4) .
Li1 Li1 1.86(5) 9_667
Li1 S3 2.356(19) .
Li1 S1 2.39(2) .
Li1 S2 2.52(2) 12_667
Li1 S3 2.55(2) 9_667
Li1 Li2 2.74(5) 8_666
Li1 Li4 3.05(2) 9_667
Li1 P2 3.06(2) 9_667
Li1 Sn2 3.06(2) 9_667
Li1 Li4 3.37(2) .
Li1 Li3 3.47(2) .
Li2 Li2 0.99(9) 8_666
Li2 S1 2.37(2) .
Li2 S2 2.43(3) 12_667
Li2 S2 2.56(3) .
Li2 Li1 2.74(5) 8_666
Li2 Li3 2.88(5) .
Li2 S1 2.95(5) 11_667
Li2 S3 2.98(5) .
Li2 Li3 3.49(5) 11_667
Li3 S2 2.643(12) .
Li3 S2 2.643(12) 2
Li3 S3 2.644(12) .
Li3 S3 2.644(12) 2
Li3 S1 2.740(3) 2
Li3 S1 2.740(3) .
Li3 Li2 2.88(5) 2
Li3 Li2 2.88(5) 14_655
Li3 Li2 2.88(5) 13_565
Li3 P2 3.090(16) 3_554
Li3 Sn2 3.090(16) 3_554
Li4 S1 2.559(16) 9_667
Li4 S1 2.559(16) 10_567
Li4 S3 2.642(5) .
Li4 S3 2.642(5) 2_565
Li4 Li1 3.05(2) 5_657
Li4 Li1 3.05(2) 6_467
Li4 Li1 3.05(2) 9_667
Li4 Li1 3.05(2) 10_567
Li4 Li1 3.37(2) 14_655
Li4 Li1 3.37(2) 13_575
Li4 Li1 3.37(2) 2_565
P1 S1 2.0290(14) 12_657
P1 S1 2.0290(15) 2_655
P1 S1 2.0290(15) 11_667
P1 S1 2.0290(15) .
Sn2 S2 2.172(2) 4
Sn2 S2 2.172(2) 3
Sn2 S3 2.2055(19) 2
Sn2 S3 2.2055(19) .
Sn2 Li1 3.06(2) 9_667
Sn2 Li1 3.06(2) 10_557
Sn2 Li1 3.06(2) 5_647
Sn2 Li1 3.06(2) 6_467
Sn2 Li3 3.090(16) 3
S1 Li2 2.37(2) 13_565
S1 Li1 2.39(2) 13_565
S1 Li4 2.559(16) 9_667
S1 Li2 2.95(5) 12_657
S1 Li2 2.95(5) 8_666
S2 P2 2.172(2) 3_554
S2 Sn2 2.172(2) 3_554
S2 Li2 2.43(3) 8_666
S2 Li2 2.43(3) 11_567
S2 Li1 2.52(2) 11_567
S2 Li1 2.52(2) 8_666
S2 Li2 2.56(3) 14_655
S3 Li1 2.356(19) 14_655
S3 Li1 2.55(2) 9_667
S3 Li1 2.55(2) 6_467
S3 Li2 2.98(5) 14_655
