#------------------------------------------------------------------------------
#$Date: 2019-10-29 23:20:54 +0200 (Tue, 29 Oct 2019) $
#$Revision: 220417 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/29/4002993.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_4002993
loop_
_publ_author_name
'Zhou, Laidong'
'Assoud, Abdeljalil'
'Shyamsunder, Abhinandan'
'Huq, Ashfia'
'Zhang, Qiang'
'Hartmann, Pascal'
'Kulisch, Joern'
'Nazar, Linda F.'
_publ_section_title
;
 An Entropically Stabilized Fast-Ion Conductor: Li3.25[Si0.25P0.75]S4
;
_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7801
_journal_paper_doi               10.1021/acs.chemmater.9b00657
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         'Li3.33 P0.67 S4 Si0.33'
_chemical_formula_sum            'Li3.33 P0.67 S4 Si0.33'
_chemical_formula_weight         181.35
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL-2016
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2489(4)
_cell_length_b                   8.0094(2)
_cell_length_c                   6.1311(2)
_cell_measurement_reflns_used    721
_cell_measurement_temperature    280(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1.5
_cell_volume                     650.61(3)
_computing_cell_refinement       'SMART, 'Bruker APEX II'
_computing_data_collection       'Bruker kappa APEX II'
_computing_data_reduction        'SAINT, 'Bruker APEX II'
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-2016 (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_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0114
_diffrn_reflns_av_unetI/netI     0.0084
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6573
_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         29.994
_diffrn_reflns_theta_min         3.075
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.545
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_description       Plate
_exptl_crystal_F_000             355
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.838
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1015
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.836
_refine_ls_R_factor_all          0.0142
_refine_ls_R_factor_gt           0.0130
_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)+(0.0269P)²+0.2303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0358
_refine_ls_wR_factor_ref         0.0368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                961
_reflns_number_total             1015
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Li3.33Si0.33P0.67S4.cif
_cod_data_source_block           Li3.33Si0.33P0.67S4
_cod_database_code               4002993
_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   0.748
_shelx_estimated_absorpt_t_max   0.970
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, 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
P1 P 0.08727(2) 0.250000 0.15573(5) 0.01609(7) Uani 0.67 2 d S T P
Si1 Si 0.08727(2) 0.250000 0.15573(5) 0.01609(7) Uani 0.33 2 d S T P
S1 S 0.15328(2) 0.03433(3) 0.27543(4) 0.02442(7) Uani 1 1 d . . .
S2 S -0.06159(2) 0.250000 0.26835(5) 0.02055(7) Uani 1 2 d S T P
S3 S 0.09947(2) 0.250000 -0.17975(5) 0.02408(8) Uani 1 2 d S T P
Li1A Li 0.32949(17) 0.0296(3) 0.3815(5) 0.0404(7) Uani 0.863(8) 1 d . U P
Li1B Li 0.3338(9) 0.0071(16) 0.208(3) 0.039(5) Uani 0.137(8) 1 d . U P
Li2 Li 0.0065(4) 0.0430(7) 0.5551(7) 0.0465(16) Uani 0.437(8) 1 d . . .
Li3A Li -0.0833(13) 0.250000 -0.160(5) 0.060(9) Uani 0.24(2) 2 d S T .
Li3B Li -0.0693(12) 0.250000 -0.309(4) 0.044(6) Uani 0.21(2) 2 d S T .
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'
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
S3 P1 S1 108.679(11) . 7_565
S3 P1 S1 108.678(11) . .
S1 P1 S1 113.075(18) 7_565 .
S3 P1 S2 113.789(18) . .
S1 P1 S2 106.352(11) 7_565 .
S1 P1 S2 106.352(11) . .
S3 P1 Li3A 53.9(6) . .
S1 P1 Li3A 123.460(10) 7_565 .
S1 P1 Li3A 123.460(11) . .
S2 P1 Li3A 59.9(6) . .
S3 P1 Li1A 54.15(6) . 2_554
S1 P1 Li1A 131.61(4) 7_565 2_554
S1 P1 Li1A 54.72(6) . 2_554
S2 P1 Li1A 122.03(4) . 2_554
Li3A P1 Li1A 85.1(4) . 2_554
S3 P1 Li1A 54.15(6) . 8_665
S1 P1 Li1A 54.72(6) 7_565 8_665
S1 P1 Li1A 131.61(4) . 8_665
S2 P1 Li1A 122.03(4) . 8_665
Li3A P1 Li1A 85.1(4) . 8_665
Li1A P1 Li1A 96.17(11) 2_554 8_665
P1 S1 Li1A 120.99(5) . .
P1 S1 Li1B 115.4(3) . .
Li1A S1 Li1B 25.7(5) . .
P1 S1 Li2 89.79(12) . 5_556
Li1A S1 Li2 135.90(12) . 5_556
Li1B S1 Li2 154.4(4) . 5_556
P1 S1 Li1A 82.30(6) . 2_554
Li1A S1 Li1A 99.76(7) . 2_554
Li1B S1 Li1A 74.1(5) . 2_554
Li2 S1 Li1A 116.26(13) 5_556 2_554
P1 S1 Li3B 126.2(4) . 5
Li1A S1 Li3B 112.7(3) . 5
Li1B S1 Li3B 111.3(4) . 5
Li2 S1 Li3B 50.1(4) 5_556 5
Li1A S1 Li3B 86.2(6) 2_554 5
P1 S1 Li3A 119.5(4) . 5
Li1A S1 Li3A 114.1(3) . 5
Li1B S1 Li3A 103.3(6) . 5
Li2 S1 Li3A 64.9(6) 5_556 5
Li1A S1 Li3A 65.2(7) 2_554 5
Li3B S1 Li3A 20.9(5) 5 5
P1 S1 Li2 83.99(11) . .
Li1A S1 Li2 123.04(12) . .
Li1B S1 Li2 148.2(5) . .
Li2 S1 Li2 22.2(2) 5_556 .
Li1A S1 Li2 135.94(11) 2_554 .
Li3B S1 Li2 69.1(5) 5 .
Li3A S1 Li2 86.2(7) 5 .
P1 S1 Li1B 118.8(3) . 2
Li1A S1 Li1B 70.8(3) . 2
Li1B S1 Li1B 95.4(5) . 2
Li2 S1 Li1B 66.6(3) 5_556 2
Li1A S1 Li1B 158.9(3) 2_554 2
Li3B S1 Li1B 80.7(6) 5 2
Li3A S1 Li1B 100.7(7) 5 2
Li2 S1 Li1B 52.9(3) . 2
P1 S2 Li1B 124.5(3) . 6_556
P1 S2 Li1B 124.5(3) . 4_455
Li1B S2 Li1B 108.8(6) 6_556 4_455
P1 S2 Li1A 115.51(5) . 6_556
Li1B S2 Li1A 25.7(5) 6_556 6_556
Li1B S2 Li1A 105.4(3) 4_455 6_556
P1 S2 Li1A 115.51(5) . 4_455
Li1B S2 Li1A 105.4(3) 6_556 4_455
Li1B S2 Li1A 25.7(5) 4_455 4_455
Li1A S2 Li1A 91.79(12) 6_556 4_455
P1 S2 Li2 83.98(11) . 7_565
Li1B S2 Li2 133.1(5) 6_556 7_565
Li1B S2 Li2 68.8(4) 4_455 7_565
Li1A S2 Li2 157.16(13) 6_556 7_565
Li1A S2 Li2 89.92(13) 4_455 7_565
P1 S2 Li2 83.98(11) . .
Li1B S2 Li2 68.8(4) 6_556 .
Li1B S2 Li2 133.1(5) 4_455 .
Li1A S2 Li2 89.92(13) 6_556 .
Li1A S2 Li2 157.16(13) 4_455 .
Li2 S2 Li2 80.0(2) 7_565 .
P1 S2 Li3B 111.5(4) . 1_556
Li1B S2 Li3B 85.2(5) 6_556 1_556
Li1B S2 Li3B 85.2(5) 4_455 1_556
Li1A S2 Li3B 110.5(2) 6_556 1_556
Li1A S2 Li3B 110.5(2) 4_455 1_556
Li2 S2 Li3B 48.1(2) 7_565 1_556
Li2 S2 Li3B 48.1(2) . 1_556
P1 S2 Li3A 77.0(4) . .
Li1B S2 Li3A 89.8(5) 6_556 .
Li1B S2 Li3A 89.8(5) 4_455 .
Li1A S2 Li3A 64.2(3) 6_556 .
Li1A S2 Li3A 64.2(3) 4_455 .
Li2 S2 Li3A 135.7(2) 7_565 .
Li2 S2 Li3A 135.7(2) . .
Li3B S2 Li3A 171.5(5) 1_556 .
P1 S2 Li2 82.91(10) . 3_556
Li1B S2 Li2 147.5(4) 6_556 3_556
Li1B S2 Li2 54.7(4) 4_455 3_556
Li1A S2 Li2 159.67(11) 6_556 3_556
Li1A S2 Li2 71.50(12) 4_455 3_556
Li2 S2 Li2 21.4(2) 7_565 3_556
Li2 S2 Li2 101.06(4) . 3_556
Li3B S2 Li2 66.92(16) 1_556 3_556
Li3A S2 Li2 115.48(15) . 3_556
P1 S2 Li2 82.91(10) . 5_556
Li1B S2 Li2 54.7(4) 6_556 5_556
Li1B S2 Li2 147.5(4) 4_455 5_556
Li1A S2 Li2 71.50(12) 6_556 5_556
Li1A S2 Li2 159.67(11) 4_455 5_556
Li2 S2 Li2 101.06(4) 7_565 5_556
Li2 S2 Li2 21.3(2) . 5_556
Li3B S2 Li2 66.92(16) 1_556 5_556
Li3A S2 Li2 115.48(15) . 5_556
Li2 S2 Li2 121.8(2) 3_556 5_556
P1 S3 Li1B 108.8(5) . 8_665
P1 S3 Li1B 108.8(5) . 2_554
Li1B S3 Li1B 122.9(7) 8_665 2_554
P1 S3 Li3B 105.0(6) . .
Li1B S3 Li3B 104.9(4) 8_665 .
Li1B S3 Li3B 104.9(4) 2_554 .
P1 S3 Li3A 82.7(7) . .
Li1B S3 Li3A 113.0(4) 8_665 .
Li1B S3 Li3A 113.0(4) 2_554 .
Li3B S3 Li3A 22.3(5) . .
P1 S3 Li1A 82.98(6) . 8_665
Li1B S3 Li1A 25.8(5) 8_665 8_665
Li1B S3 Li1A 134.5(3) 2_554 8_665
Li3B S3 Li1A 114.32(5) . 8_665
Li3A S3 Li1A 112.02(14) . 8_665
P1 S3 Li1A 82.98(6) . 2_554
Li1B S3 Li1A 134.5(3) 8_665 2_554
Li1B S3 Li1A 25.8(5) 2_554 2_554
Li3B S3 Li1A 114.32(5) . 2_554
Li3A S3 Li1A 112.02(14) . 2_554
Li1A S3 Li1A 131.32(11) 8_665 2_554
P1 S3 Li2 125.44(10) . 1_554
Li1B S3 Li2 123.3(5) 8_665 1_554
Li1B S3 Li2 56.0(4) 2_554 1_554
Li3B S3 Li2 49.6(4) . 1_554
Li3A S3 Li2 64.0(5) . 1_554
Li1A S3 Li2 148.05(12) 8_665 1_554
Li1A S3 Li2 72.49(13) 2_554 1_554
P1 S3 Li2 125.44(10) . 7_564
Li1B S3 Li2 56.0(4) 8_665 7_564
Li1B S3 Li2 123.3(5) 2_554 7_564
Li3B S3 Li2 49.6(4) . 7_564
Li3A S3 Li2 64.0(5) . 7_564
Li1A S3 Li2 72.49(13) 8_665 7_564
Li1A S3 Li2 148.05(12) 2_554 7_564
Li2 S3 Li2 78.2(2) 1_554 7_564
Li1B Li1A S1 77.8(6) . .
Li1B Li1A S2 73.8(7) . 6_656
S1 Li1A S2 117.01(9) . 6_656
Li1B Li1A S3 71.2(7) . 2
S1 Li1A S3 109.99(10) . 2
S2 Li1A S3 111.86(10) 6_656 2
Li1B Li1A S1 156.9(7) . 2
S1 Li1A S1 110.68(10) . 2
S2 Li1A S1 117.28(10) 6_656 2
S3 Li1A S1 85.71(7) 2 2
Li1B Li1A Li3A 134.9(8) . 6_656
S1 Li1A Li3A 124.6(3) . 6_656
S2 Li1A Li3A 61.3(5) 6_656 6_656
S3 Li1A Li3A 121.7(4) 2 6_656
S1 Li1A Li3A 58.8(5) 2 6_656
Li1B Li1A Li1B 133.4(6) . 2
S1 Li1A Li1B 58.6(3) . 2
S2 Li1A Li1B 138.8(3) 6_656 2
S3 Li1A Li1B 107.0(3) 2 2
S1 Li1A Li1B 52.3(3) 2 2
Li3A Li1A Li1B 87.1(5) 6_656 2
Li1B Li1A P1 114.0(7) . 2
S1 Li1A P1 120.95(8) . 2
S2 Li1A P1 121.87(8) 6_656 2
S3 Li1A P1 42.87(4) 2 2
S1 Li1A P1 42.98(4) 2 2
Li3A Li1A P1 88.6(4) 6_656 2
Li1B Li1A P1 79.4(3) 2 2
Li1B Li1A Li2 43.6(7) . 2_554
S1 Li1A Li2 121.33(14) . 2_554
S2 Li1A Li2 57.77(11) 6_656 2_554
S3 Li1A Li2 56.36(12) 2 2_554
S1 Li1A Li2 122.75(13) 2 2_554
Li3A Li1A Li2 103.7(4) 6_656 2_554
Li1B Li1A Li2 163.1(3) 2 2_554
P1 Li1A Li2 87.88(12) 2 2_554
Li1B Li1A Li3B 144.8(7) . 6_656
S1 Li1A Li3B 125.0(3) . 6_656
S2 Li1A Li3B 71.7(3) 6_656 6_656
S3 Li1A Li3B 115.8(2) 2 6_656
S1 Li1A Li3B 47.7(3) 2 6_656
Li3A Li1A Li3B 11.1(4) 6_656 6_656
Li1B Li1A Li3B 79.7(4) 2 6_656
P1 Li1A Li3B 79.2(2) 2 6_656
Li2 Li1A Li3B 108.9(3) 2_554 6_656
Li1B Li1A Li1A 99.6(7) . 7_565
S1 Li1A Li1A 89.11(5) . 7_565
S2 Li1A Li1A 44.10(6) 6_656 7_565
S3 Li1A Li1A 155.66(5) 2 7_565
S1 Li1A Li1A 101.93(6) 2 7_565
Li3A Li1A Li1A 49.5(4) 6_656 7_565
Li1B Li1A Li1A 95.7(2) 2 7_565
P1 Li1A Li1A 138.08(5) 2 7_565
Li2 Li1A Li1A 101.15(11) 2_554 7_565
Li3B Li1A Li1A 59.0(2) 6_656 7_565
Li1A Li1B S3 83.0(8) . 2
Li1A Li1B Li2 118.0(9) . 2_554
S3 Li1B Li2 68.1(4) 2 2_554
Li1A Li1B S2 80.5(8) . 6_656
S3 Li1B S2 118.6(5) 2 6_656
Li2 Li1B S2 69.0(4) 2_554 6_656
Li1A Li1B S1 76.5(7) . .
S3 Li1B S1 113.5(5) 2 .
Li2 Li1B S1 165.2(9) 2_554 .
S2 Li1B S1 119.1(5) 6_656 .
Li1A Li1B S1 177.4(9) . 2_554
S3 Li1B S1 99.1(6) 2 2_554
Li2 Li1B S1 61.7(5) 2_554 2_554
S2 Li1B S1 97.1(6) 6_656 2_554
S1 Li1B S1 104.0(6) . 2_554
Li1A Li1B Li2 126.2(9) . 6_656
S3 Li1B Li2 87.2(4) 2 6_656
Li2 Li1B Li2 19.3(3) 2_554 6_656
S2 Li1B Li2 58.7(3) 6_656 6_656
S1 Li1B Li2 152.4(8) . 6_656
S1 Li1B Li2 52.6(4) 2_554 6_656
Li1A Li1B Li1A 130.1(8) . 2_554
S3 Li1B Li1A 112.7(5) 2 2_554
Li2 Li1B Li1A 111.8(7) 2_554 2_554
S2 Li1B Li1A 123.0(6) 6_656 2_554
S1 Li1B Li1A 53.6(3) . 2_554
S1 Li1B Li1A 50.6(3) 2_554 2_554
Li2 Li1B Li1A 102.5(6) 6_656 2_554
Li1A Li1B Li3B 129.6(9) . 6_655
S3 Li1B Li3B 125.1(6) 2 6_655
Li2 Li1B Li3B 57.8(4) 2_554 6_655
S2 Li1B Li3B 49.9(4) 6_656 6_655
S1 Li1B Li3B 116.4(6) . 6_655
S1 Li1B Li3B 47.9(4) 2_554 6_655
Li2 Li1B Li3B 38.5(3) 6_656 6_655
Li1A Li1B Li3B 81.1(6) 2_554 6_655
Li2 Li2 Li3B 137.8(9) 5_556 1_556
Li2 Li2 Li1B 108.3(8) 5_556 2
Li3B Li2 Li1B 113.9(7) 1_556 2
Li2 Li2 S1 87.9(5) 5_556 5_556
Li3B Li2 S1 67.5(4) 1_556 5_556
Li1B Li2 S1 124.6(5) 2 5_556
Li2 Li2 S2 85.4(6) 5_556 .
Li3B Li2 S2 66.3(7) 1_556 .
Li1B Li2 S2 134.2(4) 2 .
S1 Li2 S2 98.63(18) 5_556 .
Li2 Li2 S1 69.9(5) 5_556 .
Li3B Li2 S1 129.8(5) 1_556 .
Li1B Li2 S1 65.4(5) 2 .
S1 Li2 S1 157.8(2) 5_556 .
S2 Li2 S1 80.14(13) . .
Li2 Li2 S3 162.2(7) 5_556 1_556
Li3B Li2 S3 58.8(5) 1_556 1_556
Li1B Li2 S3 55.9(4) 2 1_556
S1 Li2 S3 107.68(18) 5_556 1_556
S2 Li2 S3 100.38(17) . 1_556
S1 Li2 S3 94.27(15) . 1_556
Li2 Li2 Li3A 143.5(7) 5_556 1_556
Li3B Li2 Li3A 17.6(5) 1_556 1_556
Li1B Li2 Li3A 104.2(6) 2 1_556
S1 Li2 Li3A 59.7(3) 5_556 1_556
S2 Li2 Li3A 83.7(5) . 1_556
S1 Li2 Li3A 141.1(4) . 1_556
S3 Li2 Li3A 54.3(3) 1_556 1_556
Li2 Li2 S2 73.2(6) 5_556 5_556
Li3B Li2 S2 131.0(7) 1_556 5_556
Li1B Li2 S2 56.3(3) 2 5_556
S1 Li2 S2 80.92(13) 5_556 5_556
S2 Li2 S2 158.7(2) . 5_556
S1 Li2 S2 92.25(17) . 5_556
S3 Li2 S2 100.06(15) 1_556 5_556
Li3A Li2 S2 113.5(5) 1_556 5_556
Li2 Li2 Li1B 52.4(6) 5_556 6_556
Li3B Li2 Li1B 85.4(6) 1_556 6_556
Li1B Li2 Li1B 160.7(3) 2 6_556
S1 Li2 Li1B 60.8(4) 5_556 6_556
S2 Li2 Li1B 52.4(3) . 6_556
S1 Li2 Li1B 103.2(4) . 6_556
S3 Li2 Li1B 143.1(3) 1_556 6_556
Li3A Li2 Li1B 94.3(5) 1_556 6_556
S2 Li2 Li1B 111.3(3) 5_556 6_556
Li2 Li2 Li3B 29.1(6) 5_556 5
Li3B Li2 Li3B 166.9(3) 1_556 5
Li1B Li2 Li3B 79.2(5) 2 5
S1 Li2 Li3B 105.3(4) 5_556 5
S2 Li2 Li3B 105.3(5) . 5
S1 Li2 Li3B 54.6(4) . 5
S3 Li2 Li3B 134.1(4) 1_556 5
Li3A Li2 Li3B 164.0(4) 1_556 5
S2 Li2 Li3B 55.1(4) 5_556 5
Li1B Li2 Li3B 81.5(5) 6_556 5
Li2 Li2 Li1A 116.7(7) 5_556 2
Li3B Li2 Li1A 103.4(6) 1_556 2
Li1B Li2 Li1A 18.5(5) 2 2
S1 Li2 Li1A 107.12(16) 5_556 2
S2 Li2 Li1A 146.07(19) . 2
S1 Li2 Li1A 83.86(15) . 2
S3 Li2 Li1A 51.14(9) 1_556 2
Li3A Li2 Li1A 90.4(4) 1_556 2
S2 Li2 Li1A 50.73(10) 5_556 2
Li1B Li2 Li1A 161.5(3) 6_556 2
Li3B Li2 Li1A 89.0(4) 5 2
Li3B Li3A S3 75.6(17) . .
Li3B Li3A S1 78.6(8) . 5
S3 Li3A S1 110.4(6) . 5
Li3B Li3A S1 78.6(8) . 3
S3 Li3A S1 110.4(6) . 3
S1 Li3A S1 125.8(7) 5 3
Li3B Li3A S2 162.1(17) . .
S3 Li3A S2 86.5(6) . .
S1 Li3A S2 108.3(8) 5 .
S1 Li3A S2 108.3(8) 3 .
Li3B Li3A Li2 43.5(8) . 1_554
S3 Li3A Li2 61.7(6) . 1_554
S1 Li3A Li2 55.4(4) 5 1_554
S1 Li3A Li2 122.1(12) 3 1_554
S2 Li3A Li2 126.7(5) . 1_554
Li3B Li3A Li2 43.5(8) . 7_564
S3 Li3A Li2 61.7(6) . 7_564
S1 Li3A Li2 122.1(12) 5 7_564
S1 Li3A Li2 55.4(4) 3 7_564
S2 Li3A Li2 126.7(5) . 7_564
Li2 Li3A Li2 76.3(9) 1_554 7_564
Li3B Li3A Li1A 134.6(7) . 4_455
S3 Li3A Li1A 117.1(6) . 4_455
S1 Li3A Li1A 126.7(9) 5 4_455
S1 Li3A Li1A 56.0(3) 3 4_455
S2 Li3A Li1A 54.6(6) . 4_455
Li2 Li3A Li1A 177.6(9) 1_554 4_455
Li2 Li3A Li1A 101.32(11) 7_564 4_455
Li3B Li3A Li1A 134.6(7) . 6_556
S3 Li3A Li1A 117.1(6) . 6_556
S1 Li3A Li1A 56.0(3) 5 6_556
S1 Li3A Li1A 126.7(9) 3 6_556
S2 Li3A Li1A 54.6(6) . 6_556
Li2 Li3A Li1A 101.32(11) 1_554 6_556
Li2 Li3A Li1A 177.6(9) 7_564 6_556
Li1A Li3A Li1A 81.1(9) 4_455 6_556
Li3B Li3A P1 119.0(17) . .
S3 Li3A P1 43.4(3) . .
S1 Li3A P1 117.0(4) 5 .
S1 Li3A P1 117.0(4) 3 .
S2 Li3A P1 43.1(3) . .
Li2 Li3A P1 95.0(4) 1_554 .
Li2 Li3A P1 95.0(4) 7_564 .
Li1A Li3A P1 85.0(7) 4_455 .
Li1A Li3A P1 85.0(7) 6_556 .
Li3B Li3A Li2 43.0(5) . 5
S3 Li3A Li2 71.2(6) . 5
S1 Li3A Li2 47.3(4) 5 5
S1 Li3A Li2 120.6(10) 3 5
S2 Li3A Li2 130.7(3) . 5
Li2 Li3A Li2 9.5(2) 1_554 5
Li2 Li3A Li2 80.6(8) 7_564 5
Li1A Li3A Li2 171.5(5) 4_455 5
Li1A Li3A Li2 97.04(15) 6_556 5
P1 Li3A Li2 103.2(4) . 5
Li3A Li3B Li2 118.9(10) . 7_564
Li3A Li3B Li2 118.9(10) . 1_554
Li2 Li3B Li2 103.5(10) 7_564 1_554
Li3A Li3B S3 82.1(16) . .
Li2 Li3B S3 71.5(5) 7_564 .
Li2 Li3B S3 71.5(5) 1_554 .
Li3A Li3B S1 80.4(7) . 5
Li2 Li3B S1 160.6(12) 7_564 5
Li2 Li3B S1 62.38(15) 1_554 5
S3 Li3B S1 112.7(4) . 5
Li3A Li3B S1 80.4(7) . 3
Li2 Li3B S1 62.38(15) 7_564 3
Li2 Li3B S1 160.6(12) 1_554 3
S3 Li3B S1 112.7(4) . 3
S1 Li3B S1 127.2(7) 5 3
Li3A Li3B S2 170.6(16) . 1_554
Li2 Li3B S2 65.5(7) 7_564 1_554
Li2 Li3B S2 65.5(7) 1_554 1_554
S3 Li3B S2 107.2(8) . 1_554
S1 Li3B S2 95.6(6) 5 1_554
S1 Li3B S2 95.6(6) 3 1_554
Li3A Li3B Li2 124.5(6) . 5
Li2 Li3B Li2 107.0(9) 7_564 5
Li2 Li3B Li2 13.1(3) 1_554 5
S3 Li3B Li2 84.5(4) . 5
S1 Li3B Li2 56.28(19) 5 5
S1 Li3B Li2 152.6(10) 3 5
S2 Li3B Li2 58.0(5) 1_554 5
Li3A Li3B Li2 124.5(6) . 3
Li2 Li3B Li2 13.1(3) 7_564 3
Li2 Li3B Li2 107.0(9) 1_554 3
S3 Li3B Li2 84.5(4) . 3
S1 Li3B Li2 152.6(10) 5 3
S1 Li3B Li2 56.28(19) 3 3
S2 Li3B Li2 58.0(5) 1_554 3
Li2 Li3B Li2 107.4(8) 5 3
Li3A Li3B Li1B 129.3(11) . 6
Li2 Li3B Li1B 110.2(10) 7_564 6
Li2 Li3B Li1B 56.1(5) 1_554 6
S3 Li3B Li1B 126.8(6) . 6
S1 Li3B Li1B 51.4(4) 5 6
S1 Li3B Li1B 114.0(7) 3 6
S2 Li3B Li1B 44.8(4) 1_554 6
Li2 Li3B Li1B 43.0(3) 5 6
Li2 Li3B Li1B 101.3(8) 3 6
Li3A Li3B Li1B 129.3(11) . 4_454
Li2 Li3B Li1B 56.1(5) 7_564 4_454
Li2 Li3B Li1B 110.2(10) 1_554 4_454
S3 Li3B Li1B 126.8(6) . 4_454
S1 Li3B Li1B 114.0(7) 5 4_454
S1 Li3B Li1B 51.4(4) 3 4_454
S2 Li3B Li1B 44.8(4) 1_554 4_454
Li2 Li3B Li1B 101.3(8) 5 4_454
Li2 Li3B Li1B 43.0(3) 3 4_454
Li1B Li3B Li1B 70.2(7) 6 4_454
Li3A Li3B Li1A 34.3(5) . 4_455
Li2 Li3B Li1A 94.8(4) 7_564 4_455
Li2 Li3B Li1A 153.1(9) 1_554 4_455
S3 Li3B Li1A 96.6(7) . 4_455
S1 Li3B Li1A 103.2(7) 5 4_455
S1 Li3B Li1A 46.1(3) 3 4_455
S2 Li3B Li1A 141.1(4) 1_554 4_455
Li2 Li3B Li1A 157.2(6) 5 4_455
Li2 Li3B Li1A 95.3(2) 3 4_455
Li1B Li3B Li1A 134.5(6) 6 4_455
Li1B Li3B Li1A 96.2(4) 4_454 4_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 S3 2.0632(4) .
P1 S1 2.0706(3) 7_565
P1 S1 2.0706(3) .
P1 S2 2.0896(4) .
P1 Li3A 2.978(18) .
P1 Li1A 3.010(2) 2_554
P1 Li1A 3.010(2) 8_665
S1 Li1A 2.424(2) .
S1 Li1B 2.437(12) .
S1 Li2 2.438(5) 5_556
S1 Li1A 2.480(3) 2_554
S1 Li3B 2.543(8) 5
S1 Li3A 2.558(8) 5
S1 Li2 2.594(5) .
S1 Li1B 2.68(2) 2
S2 Li1B 2.393(12) 6_556
S2 Li1B 2.393(12) 4_455
S2 Li1A 2.458(2) 6_556
S2 Li1A 2.458(2) 4_455
S2 Li2 2.579(5) 7_565
S2 Li2 2.579(5) .
S2 Li3B 2.60(3) 1_556
S2 Li3A 2.64(3) .
S2 Li2 2.686(5) 3_556
S2 Li2 2.686(5) 5_556
S3 Li1B 2.344(13) 8_665
S3 Li1B 2.344(13) 2_554
S3 Li3B 2.371(17) .
S3 Li3A 2.425(18) .
S3 Li1A 2.458(2) 8_665
S3 Li1A 2.458(2) 2_554
S3 Li2 2.628(5) 1_554
S3 Li2 2.628(5) 7_564
Li1A Li1B 1.08(2) .
Li1A Li3A 2.72(2) 6_656
Li1A Li1B 2.963(16) 2
Li1A Li2 3.011(6) 2_554
Li1A Li3B 3.43(2) 6_656
Li1A Li1A 3.530(5) 7_565
Li1B Li2 2.349(15) 2_554
Li1B Li2 2.815(16) 6_656
Li1B Li3B 3.38(3) 6_655
Li2 Li2 0.981(10) 5_556
Li2 Li3B 2.110(15) 1_556
Li2 Li3A 2.68(3) 1_556
Li2 Li3B 2.913(16) 5
Li3A Li3B 0.93(2) .
