#------------------------------------------------------------------------------
#$Date: 2019-10-29 23:20:11 +0200 (Tue, 29 Oct 2019) $
#$Revision: 220415 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/29/4002991.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_4002991
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         'Li3.28 P0.75 S4 Si0.25'
_chemical_formula_sum            'Li3.28 P0.75 S4 Si0.25'
_chemical_formula_weight         181.24
_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                   13.1580(12)
_cell_length_b                   8.0286(7)
_cell_length_c                   6.1287(5)
_cell_measurement_reflns_used    750
_cell_measurement_temperature    280(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1.5
_cell_volume                     647.44(10)
_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  0.0202
_diffrn_reflns_av_unetI/netI     0.0160
_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       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5928
_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         29.985
_diffrn_reflns_theta_min         3.096
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.557
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_description       Plate
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.013
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1013
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0192
_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)+(0.0265P)²+0.0708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                868
_reflns_number_total             1013
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Li3.25Si0.25P0.75S4-280K.cif
_cod_data_source_block           Li3.25Si0.25P0.75S4-280K
_cod_database_code               4002991
_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   0.847
_shelx_estimated_absorpt_t_max   0.980
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 0.08729(3) 0.250000 0.15622(6) 0.01522(11) Uani 0.75 2 d S T P
Si1 Si 0.08729(3) 0.250000 0.15622(6) 0.01522(11) Uani 0.25 2 d S T P
S1 S 0.15281(2) 0.03571(4) 0.27631(5) 0.02359(10) Uani 1 1 d . . .
S2 S -0.06191(3) 0.250000 0.26841(7) 0.01986(11) Uani 1 2 d S T P
S3 S 0.10084(4) 0.250000 -0.17765(7) 0.02334(12) Uani 1 2 d S T P
Li1A Li 0.3299(2) 0.0305(4) 0.3846(5) 0.0402(8) Uani 0.912(6) 1 d . U P
Li1B Li 0.334(2) 0.012(4) 0.218(6) 0.0402(8) Uani 0.088(6) 1 d . U P
Li2 Li 0.0061(5) 0.0447(8) 0.5572(9) 0.046(2) Uani 0.457(10) 1 d . . .
Li3A Li -0.079(3) 0.250000 -0.178(18) 0.07(2) Uani 0.20(5) 2 d S T .
Li3B Li -0.071(3) 0.250000 -0.312(13) 0.047(15) Uani 0.16(5) 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 108.634(16) . .
S3 P1 S1 108.634(16) . 7_565
S1 P1 S1 113.24(3) . 7_565
S3 P1 S2 114.29(3) . .
S1 P1 S2 106.073(17) . .
S1 P1 S2 106.074(17) 7_565 .
S3 P1 Li3A 51.9(18) . .
S1 P1 Li3A 123.34(6) . .
S1 P1 Li3A 123.34(6) 7_565 .
S2 P1 Li3A 62.4(18) . .
S3 P1 Li1A 54.31(7) . 2_554
S1 P1 Li1A 54.58(7) . 2_554
S1 P1 Li1A 132.23(6) 7_565 2_554
S2 P1 Li1A 121.68(6) . 2_554
Li3A P1 Li1A 83.5(12) . 2_554
S3 P1 Li1A 54.31(7) . 8_665
S1 P1 Li1A 132.23(6) . 8_665
S1 P1 Li1A 54.58(7) 7_565 8_665
S2 P1 Li1A 121.68(6) . 8_665
Li3A P1 Li1A 83.5(12) . 8_665
Li1A P1 Li1A 97.09(13) 2_554 8_665
P1 S1 Li2 90.68(15) . 5_556
P1 S1 Li1B 115.2(7) . .
Li2 S1 Li1B 153.5(8) 5_556 .
P1 S1 Li1A 120.97(7) . .
Li2 S1 Li1A 135.44(16) 5_556 .
Li1B S1 Li1A 24.6(9) . .
P1 S1 Li1A 82.59(7) . 2_554
Li2 S1 Li1A 115.64(15) 5_556 2_554
Li1B S1 Li1A 75.5(9) . 2_554
Li1A S1 Li1A 100.03(8) . 2_554
P1 S1 Li3B 127.3(8) . 5
Li2 S1 Li3B 49.9(12) 5_556 5
Li1B S1 Li3B 111.1(11) . 5
Li1A S1 Li3B 111.6(8) . 5
Li1A S1 Li3B 85.8(18) 2_554 5
P1 S1 Li3A 120.3(12) . 5
Li2 S1 Li3A 62.1(19) 5_556 5
Li1B S1 Li3A 105.5(14) . 5
Li1A S1 Li3A 114.4(7) . 5
Li1A S1 Li3A 67(2) 2_554 5
Li3B S1 Li3A 18.7(11) 5 5
P1 S1 Li2 84.38(14) . .
Li2 S1 Li2 23.1(3) 5_556 .
Li1B S1 Li2 146.6(9) . .
Li1A S1 Li2 122.40(15) . .
Li1A S1 Li2 136.16(14) 2_554 .
Li3B S1 Li2 69.6(14) 5 .
Li3A S1 Li2 84(2) 5 .
P1 S1 Li1B 119.7(6) . 2
Li2 S1 Li1B 66.3(7) 5_556 2
Li1B S1 Li1B 94.2(10) . 2
Li1A S1 Li1B 70.6(6) . 2
Li1A S1 Li1B 157.7(7) 2_554 2
Li3B S1 Li1B 79.4(19) 5 2
Li3A S1 Li1B 98(2) 5 2
Li2 S1 Li1B 52.6(6) . 2
P1 S2 Li1B 124.0(7) . 6_556
P1 S2 Li1B 124.0(7) . 4_455
Li1B S2 Li1B 108.8(15) 6_556 4_455
P1 S2 Li1A 114.92(7) . 6_556
Li1B S2 Li1A 24.7(9) 6_556 6_556
Li1B S2 Li1A 105.1(8) 4_455 6_556
P1 S2 Li1A 114.92(7) . 4_455
Li1B S2 Li1A 105.1(8) 6_556 4_455
Li1B S2 Li1A 24.7(9) 4_455 4_455
Li1A S2 Li1A 91.92(15) 6_556 4_455
P1 S2 Li3B 111.9(7) . 1_556
Li1B S2 Li3B 86.5(10) 6_556 1_556
Li1B S2 Li3B 86.5(10) 4_455 1_556
Li1A S2 Li3B 110.8(5) 6_556 1_556
Li1A S2 Li3B 110.8(5) 4_455 1_556
P1 S2 Li2 84.24(14) . .
Li1B S2 Li2 70.0(9) 6_556 .
Li1B S2 Li2 134.3(9) 4_455 .
Li1A S2 Li2 90.26(15) 6_556 .
Li1A S2 Li2 157.42(16) 4_455 .
Li3B S2 Li2 47.9(4) 1_556 .
P1 S2 Li2 84.24(14) . 7_565
Li1B S2 Li2 134.3(9) 6_556 7_565
Li1B S2 Li2 70.0(9) 4_455 7_565
Li1A S2 Li2 157.42(16) 6_556 7_565
Li1A S2 Li2 90.26(15) 4_455 7_565
Li3B S2 Li2 47.9(4) 1_556 7_565
Li2 S2 Li2 79.4(3) . 7_565
P1 S2 Li2 82.76(14) . 3_556
Li1B S2 Li2 149.1(8) 6_556 3_556
Li1B S2 Li2 55.4(8) 4_455 3_556
Li1A S2 Li2 160.04(15) 6_556 3_556
Li1A S2 Li2 71.29(15) 4_455 3_556
Li3B S2 Li2 67.5(3) 1_556 3_556
Li2 S2 Li2 101.20(5) . 3_556
Li2 S2 Li2 22.1(3) 7_565 3_556
P1 S2 Li2 82.76(14) . 5_556
Li1B S2 Li2 55.4(8) 6_556 5_556
Li1B S2 Li2 149.1(8) 4_455 5_556
Li1A S2 Li2 71.29(15) 6_556 5_556
Li1A S2 Li2 160.04(15) 4_455 5_556
Li3B S2 Li2 67.5(3) 1_556 5_556
Li2 S2 Li2 22.1(3) . 5_556
Li2 S2 Li2 101.20(5) 7_565 5_556
Li2 S2 Li2 122.6(2) 3_556 5_556
P1 S2 Li3A 75.4(9) . .
Li1B S2 Li3A 89.2(10) 6_556 .
Li1B S2 Li3A 89.2(10) 4_455 .
Li1A S2 Li3A 64.6(5) 6_556 .
Li1A S2 Li3A 64.6(5) 4_455 .
Li3B S2 Li3A 172.6(11) 1_556 .
Li2 S2 Li3A 135.5(4) . .
Li2 S2 Li3A 135.5(4) 7_565 .
Li2 S2 Li3A 114.7(3) 3_556 .
Li2 S2 Li3A 114.7(3) 5_556 .
P1 S3 Li1B 107.5(9) . 8_665
P1 S3 Li1B 107.5(9) . 2_554
Li1B S3 Li1B 126.3(17) 8_665 2_554
P1 S3 Li3A 85(3) . .
Li1B S3 Li3A 111.2(11) 8_665 .
Li1B S3 Li3A 111.2(11) 2_554 .
P1 S3 Li3B 105.0(19) . .
Li1B S3 Li3B 104.4(11) 8_665 .
Li1B S3 Li3B 104.4(11) 2_554 .
Li3A S3 Li3B 20.0(13) . .
P1 S3 Li1A 82.97(8) . 8_665
Li1B S3 Li1A 24.6(9) 8_665 8_665
Li1B S3 Li1A 136.5(8) 2_554 8_665
Li3A S3 Li1A 111.7(5) . 8_665
Li3B S3 Li1A 113.64(8) . 8_665
P1 S3 Li1A 82.97(8) . 2_554
Li1B S3 Li1A 136.5(8) 8_665 2_554
Li1B S3 Li1A 24.6(9) 2_554 2_554
Li3A S3 Li1A 111.7(5) . 2_554
Li3B S3 Li1A 113.64(8) . 2_554
Li1A S3 Li1A 132.66(14) 8_665 2_554
P1 S3 Li2 125.06(12) . 1_554
Li1B S3 Li2 124.3(9) 8_665 1_554
Li1B S3 Li2 56.3(8) 2_554 1_554
Li3A S3 Li2 61.7(19) . 1_554
Li3B S3 Li2 48.9(11) . 1_554
Li1A S3 Li2 147.74(15) 8_665 1_554
Li1A S3 Li2 72.38(16) 2_554 1_554
P1 S3 Li2 125.06(12) . 7_564
Li1B S3 Li2 56.3(8) 8_665 7_564
Li1B S3 Li2 124.3(9) 2_554 7_564
Li3A S3 Li2 61.7(19) . 7_564
Li3B S3 Li2 48.9(11) . 7_564
Li1A S3 Li2 72.38(16) 8_665 7_564
Li1A S3 Li2 147.74(15) 2_554 7_564
Li2 S3 Li2 77.6(3) 1_554 7_564
Li1B Li1A S1 77.6(17) . .
Li1B Li1A S2 72.2(18) . 6_656
S1 Li1A S2 116.18(11) . 6_656
Li1B Li1A S3 72.1(17) . 2
S1 Li1A S3 109.23(12) . 2
S2 Li1A S3 112.59(12) 6_656 2
Li1B Li1A S1 157.5(17) . 2
S1 Li1A S1 110.99(12) . 2
S2 Li1A S1 118.25(13) 6_656 2
S3 Li1A S1 85.38(8) 2 2
Li1B Li1A Li3A 135(2) . 6_656
S1 Li1A Li3A 125.4(6) . 6_656
S2 Li1A Li3A 62.8(16) 6_656 6_656
S3 Li1A Li3A 121.3(9) 2 6_656
S1 Li1A Li3A 58.0(17) 2 6_656
Li1B Li1A Li1B 134.3(14) . 2
S1 Li1A Li1B 59.7(7) . 2
S2 Li1A Li1B 139.6(6) 6_656 2
S3 Li1A Li1B 105.6(6) 2 2
S1 Li1A Li1B 51.5(7) 2 2
Li3A Li1A Li1B 86.6(15) 6_656 2
Li1B Li1A P1 114.7(17) . 2
S1 Li1A P1 120.86(10) . 2
S2 Li1A P1 122.70(10) 6_656 2
S3 Li1A P1 42.72(4) 2 2
S1 Li1A P1 42.84(4) 2 2
Li3A Li1A P1 87.8(14) 6_656 2
Li1B Li1A P1 78.3(7) 2 2
Li1B Li1A Li2 43.3(17) . 2_554
S1 Li1A Li2 120.71(17) . 2_554
S2 Li1A Li2 58.19(13) 6_656 2_554
S3 Li1A Li2 56.42(14) 2 2_554
S1 Li1A Li2 122.64(16) 2 2_554
Li3A Li1A Li2 104.4(11) 6_656 2_554
Li1B Li1A Li2 161.9(6) 2 2_554
P1 Li1A Li2 87.65(15) 2 2_554
Li1B Li1A Li3B 144(2) . 6_656
S1 Li1A Li3B 124.7(5) . 6_656
S2 Li1A Li3B 72.6(9) 6_656 6_656
S3 Li1A Li3B 116.7(5) 2 6_656
S1 Li1A Li3B 48.0(8) 2 6_656
Li3A Li1A Li3B 10.0(10) 6_656 6_656
Li1B Li1A Li3B 79.1(10) 2 6_656
P1 Li1A Li3B 79.8(6) 2 6_656
Li2 Li1A Li3B 109.9(7) 2_554 6_656
Li1B Li1A Li1A 98.4(18) . 7_565
S1 Li1A Li1A 89.02(7) . 7_565
S2 Li1A Li1A 44.04(7) 6_656 7_565
S3 Li1A Li1A 156.33(7) 2 7_565
S1 Li1A Li1A 102.44(7) 2 7_565
Li3A Li1A Li1A 50.8(13) 6_656 7_565
Li1B Li1A Li1A 96.5(6) 2 7_565
P1 Li1A Li1A 138.55(6) 2 7_565
Li2 Li1A Li1A 101.59(13) 2_554 7_565
Li3B Li1A Li1A 58.9(7) 6_656 7_565
Li1A Li1B S2 83(2) . 6_656
Li1A Li1B S3 83.3(18) . 2
S2 Li1B S3 120.4(13) 6_656 2
Li1A Li1B Li2 119(2) . 2_554
S2 Li1B Li2 69.8(9) 6_656 2_554
S3 Li1B Li2 67.7(9) 2 2_554
Li1A Li1B S1 77.8(18) . .
S2 Li1B S1 120.2(14) 6_656 .
S3 Li1B S1 112.8(12) 2 .
Li2 Li1B S1 162.2(18) 2_554 .
Li1A Li1B S1 180(3) . 2_554
S2 Li1B S1 96.4(11) 6_656 2_554
S3 Li1B S1 96.9(12) 2 2_554
Li2 Li1B S1 60.4(9) 2_554 2_554
S1 Li1B S1 102.5(12) . 2_554
Li1A Li1B Li2 128(2) . 6_656
S2 Li1B Li2 58.8(7) 6_656 6_656
S3 Li1B Li2 87.4(10) 2 6_656
Li2 Li1B Li2 20.1(4) 2_554 6_656
S1 Li1B Li2 150.0(14) . 6_656
S1 Li1B Li2 51.3(6) 2_554 6_656
Li1A Li1B Li1A 131(2) . 2_554
S2 Li1B Li1A 122.3(12) 6_656 2_554
S3 Li1B Li1A 110.1(13) 2 2_554
Li2 Li1B Li1A 109.5(14) 2_554 2_554
S1 Li1B Li1A 53.0(6) . 2_554
S1 Li1B Li1A 49.7(6) 2_554 2_554
Li2 Li1B Li1A 100.3(11) 6_656 2_554
Li1A Li1B Li3B 132(2) . 6_655
S2 Li1B Li3B 49.5(12) 6_656 6_655
S3 Li1B Li3B 124.8(13) 2 6_655
Li2 Li1B Li3B 58.2(8) 2_554 6_655
S1 Li1B Li3B 115.3(12) . 6_655
S1 Li1B Li3B 47.7(11) 2_554 6_655
Li2 Li1B Li3B 38.1(6) 6_656 6_655
Li1A Li1B Li3B 80.0(13) 2_554 6_655
Li2 Li2 Li3B 138.1(16) 5_556 1_556
Li2 Li2 Li1B 107.0(11) 5_556 2
Li3B Li2 Li1B 114.8(16) 1_556 2
Li2 Li2 S1 88.1(7) 5_556 5_556
Li3B Li2 S1 68.3(11) 1_556 5_556
Li1B Li2 S1 122.7(9) 2 5_556
Li2 Li2 Li3A 145.1(12) 5_556 1_556
Li3B Li2 Li3A 16.8(8) 1_556 1_556
Li1B Li2 Li3A 104.3(15) 2 1_556
S1 Li2 Li3A 61.8(9) 5_556 1_556
Li2 Li2 S2 85.6(7) 5_556 .
Li3B Li2 S2 66(2) 1_556 .
Li1B Li2 S2 135.9(9) 2 .
S1 Li2 S2 99.2(2) 5_556 .
Li3A Li2 S2 82.7(18) 1_556 .
Li2 Li2 S1 68.8(7) 5_556 .
Li3B Li2 S1 129.6(15) 1_556 .
Li1B Li2 S1 67.1(9) 2 .
S1 Li2 S1 156.9(3) 5_556 .
Li3A Li2 S1 139.8(11) 1_556 .
S2 Li2 S1 79.63(15) . .
Li2 Li2 S3 160.7(9) 5_556 1_556
Li3B Li2 S3 59.9(12) 1_556 1_556
Li1B Li2 S3 56.0(8) 2 1_556
S1 Li2 S3 108.5(2) 5_556 1_556
Li3A Li2 S3 54.2(8) 1_556 1_556
S2 Li2 S3 100.8(2) . 1_556
S1 Li2 S3 94.3(2) . 1_556
Li2 Li2 S2 72.3(7) 5_556 5_556
Li3B Li2 S2 132(2) 1_556 5_556
Li1B Li2 S2 54.8(8) 2 5_556
S1 Li2 S2 80.44(17) 5_556 5_556
Li3A Li2 S2 115.5(18) 1_556 5_556
S2 Li2 S2 157.9(3) . 5_556
S1 Li2 S2 92.0(2) . 5_556
S3 Li2 S2 100.13(19) 1_556 5_556
Li2 Li2 Li1B 53.0(9) 5_556 6_556
Li3B Li2 Li1B 85.2(15) 1_556 6_556
Li1B Li2 Li1B 159.9(4) 2 6_556
S1 Li2 Li1B 62.4(7) 5_556 6_556
Li3A Li2 Li1B 95.1(14) 1_556 6_556
S2 Li2 Li1B 51.2(7) . 6_556
S1 Li2 Li1B 101.3(7) . 6_556
S3 Li2 Li1B 143.6(7) 1_556 6_556
S2 Li2 Li1B 111.8(7) 5_556 6_556
Li2 Li2 Li3B 28.5(11) 5_556 5
Li3B Li2 Li3B 166.6(6) 1_556 5
Li1B Li2 Li3B 78.5(12) 2 5
S1 Li2 Li3B 104.6(8) 5_556 5
Li3A Li2 Li3B 165.6(8) 1_556 5
S2 Li2 Li3B 105.3(13) . 5
S1 Li2 Li3B 54.5(9) . 5
S3 Li2 Li3B 133.3(8) 1_556 5
S2 Li2 Li3B 54.3(13) 5_556 5
Li1B Li2 Li3B 81.4(11) 6_556 5
Li2 Li2 Li1A 115.5(8) 5_556 2
Li3B Li2 Li1A 104.4(17) 1_556 2
Li1B Li2 Li1A 17.4(9) 2 2
S1 Li2 Li1A 106.60(19) 5_556 2
Li3A Li2 Li1A 91.1(15) 1_556 2
S2 Li2 Li1A 146.6(2) . 2
S1 Li2 Li1A 84.4(2) . 2
S3 Li2 Li1A 51.20(12) 1_556 2
S2 Li2 Li1A 50.53(12) 5_556 2
Li1B Li2 Li1A 162.0(7) 6_556 2
Li3B Li2 Li1A 88.4(11) 5 2
Li3B Li3A S3 82(5) . .
Li3B Li3A S1 79(3) . 5
S3 Li3A S1 112.2(15) . 5
Li3B Li3A S1 79(3) . 3
S3 Li3A S1 112.2(15) . 3
S1 Li3A S1 127(2) 5 3
Li3B Li3A Li2 47(3) . 1_554
S3 Li3A Li2 64.2(16) . 1_554
S1 Li3A Li2 56.1(12) 5 1_554
S1 Li3A Li2 126(4) 3 1_554
Li3B Li3A Li2 47(3) . 7_564
S3 Li3A Li2 64.2(16) . 7_564
S1 Li3A Li2 126(4) 5 7_564
S1 Li3A Li2 56.1(12) 3 7_564
Li2 Li3A Li2 80(3) 1_554 7_564
Li3B Li3A S2 168(4) . .
S3 Li3A S2 85(2) . .
S1 Li3A S2 105(3) 5 .
S1 Li3A S2 105(3) 3 .
Li2 Li3A S2 126.4(16) 1_554 .
Li2 Li3A S2 126.4(16) 7_564 .
Li3B Li3A Li1A 134(2) . 4_455
S3 Li3A Li1A 115(2) . 4_455
S1 Li3A Li1A 124(3) 5 4_455
S1 Li3A Li1A 54.8(9) 3 4_455
Li2 Li3A Li1A 179(3) 1_554 4_455
Li2 Li3A Li1A 100.9(2) 7_564 4_455
S2 Li3A Li1A 52.6(19) . 4_455
Li3B Li3A Li1A 134(2) . 6_556
S3 Li3A Li1A 115(2) . 6_556
S1 Li3A Li1A 54.8(9) 5 6_556
S1 Li3A Li1A 124(3) 3 6_556
Li2 Li3A Li1A 100.9(2) 1_554 6_556
Li2 Li3A Li1A 179(3) 7_564 6_556
S2 Li3A Li1A 52.6(19) . 6_556
Li1A Li3A Li1A 78(3) 4_455 6_556
Li3B Li3A P1 125(5) . .
S3 Li3A P1 43.1(10) . .
S1 Li3A P1 115.9(16) 5 .
S1 Li3A P1 115.9(16) 3 .
Li2 Li3A P1 96.5(10) 1_554 .
Li2 Li3A P1 96.5(10) 7_564 .
S2 Li3A P1 42.2(13) . .
Li1A Li3A P1 83(2) 4_455 .
Li1A Li3A P1 83(2) 6_556 .
Li3B Li3A Li2 45.2(17) . 5
S3 Li3A Li2 73.8(19) . 5
S1 Li3A Li2 48.2(13) 5 5
S1 Li3A Li2 124(4) 3 5
Li2 Li3A Li2 9.7(4) 1_554 5
Li2 Li3A Li2 84(3) 7_564 5
S2 Li3A Li2 130.4(12) . 5
Li1A Li3A Li2 170.7(12) 4_455 5
Li1A Li3A Li2 96.9(3) 6_556 5
P1 Li3A Li2 104.9(9) . 5
Li3A Li3B Li2 116(3) . 7_564
Li3A Li3B Li2 116(3) . 1_554
Li2 Li3B Li2 104(3) 7_564 1_554
Li3A Li3B S3 78(4) . .
Li2 Li3B S3 71.2(9) 7_564 .
Li2 Li3B S3 71.2(9) 1_554 .
Li3A Li3B S1 82(2) . 5
Li2 Li3B S1 161(4) 7_564 5
Li2 Li3B S1 61.8(3) 1_554 5
S3 Li3B S1 111.7(12) . 5
Li3A Li3B S1 82(2) . 3
Li2 Li3B S1 61.8(3) 7_564 3
Li2 Li3B S1 161(4) 1_554 3
S3 Li3B S1 111.7(12) . 3
S1 Li3B S1 128.7(16) 5 3
Li3A Li3B S2 175(4) . 1_554
Li2 Li3B S2 66(2) 7_564 1_554
Li2 Li3B S2 66(2) 1_554 1_554
S3 Li3B S2 107(2) . 1_554
S1 Li3B S2 96.0(18) 5 1_554
S1 Li3B S2 96.0(18) 3 1_554
Li3A Li3B Li2 123.2(17) . 5
Li2 Li3B Li2 107(3) 7_564 5
Li2 Li3B Li2 13.4(6) 1_554 5
S3 Li3B Li2 84.4(10) . 5
S1 Li3B Li2 55.9(5) 5 5
S1 Li3B Li2 154(3) 3 5
S2 Li3B Li2 58.3(14) 1_554 5
Li3A Li3B Li2 123.2(17) . 3
Li2 Li3B Li2 13.4(6) 7_564 3
Li2 Li3B Li2 107(3) 1_554 3
S3 Li3B Li2 84.4(10) . 3
S1 Li3B Li2 154(3) 5 3
S1 Li3B Li2 55.9(5) 3 3
S2 Li3B Li2 58.3(14) 1_554 3
Li2 Li3B Li2 108(2) 5 3
Li3A Li3B Li1B 133(3) . 6
Li2 Li3B Li1B 110(3) 7_564 6
Li2 Li3B Li1B 56.7(14) 1_554 6
S3 Li3B Li1B 126.8(18) . 6
S1 Li3B Li1B 52.9(11) 5 6
S1 Li3B Li1B 114.6(18) 3 6
S2 Li3B Li1B 44.0(11) 1_554 6
Li2 Li3B Li1B 43.3(9) 5 6
Li2 Li3B Li1B 101(2) 3 6
Li3A Li3B Li1B 133(3) . 4_454
Li2 Li3B Li1B 56.7(14) 7_564 4_454
Li2 Li3B Li1B 110(3) 1_554 4_454
S3 Li3B Li1B 126.8(18) . 4_454
S1 Li3B Li1B 114.6(18) 5 4_454
S1 Li3B Li1B 52.9(11) 3 4_454
S2 Li3B Li1B 44.0(11) 1_554 4_454
Li2 Li3B Li1B 101(2) 5 4_454
Li2 Li3B Li1B 43.3(9) 3 4_454
Li1B Li3B Li1B 68.9(18) 6 4_454
Li3A Li3B Li1A 35.9(17) . 4_455
Li2 Li3B Li1A 94.2(12) 7_564 4_455
Li2 Li3B Li1A 152(3) 1_554 4_455
S3 Li3B Li1A 96(2) . 4_455
S1 Li3B Li1A 104(2) 5 4_455
S1 Li3B Li1A 46.2(10) 3 4_455
S2 Li3B Li1A 141.6(10) 1_554 4_455
Li2 Li3B Li1A 157.1(19) 5 4_455
Li2 Li3B Li1A 95.1(6) 3 4_455
Li1B Li3B Li1A 135.7(12) 6 4_455
Li1B Li3B Li1A 97.6(8) 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 2.0540(6) .
P1 S1 2.0604(4) .
P1 S1 2.0604(4) 7_565
P1 S2 2.0801(6) .
P1 Li3A 3.00(7) .
P1 Li1A 3.005(3) 2_554
P1 Li1A 3.005(3) 8_665
S1 Li2 2.414(6) 5_556
S1 Li1B 2.42(3) .
S1 Li1A 2.424(3) .
S1 Li1A 2.469(3) 2_554
S1 Li3B 2.544(17) 5
S1 Li3A 2.56(2) 5
S1 Li2 2.588(6) .
S1 Li1B 2.74(4) 2
S2 Li1B 2.35(3) 6_556
S2 Li1B 2.35(3) 4_455
S2 Li1A 2.451(3) 6_556
S2 Li1A 2.451(3) 4_455
S2 Li3B 2.58(8) 1_556
S2 Li2 2.579(6) .
S2 Li2 2.579(6) 7_565
S2 Li2 2.698(6) 3_556
S2 Li2 2.698(6) 5_556
S2 Li3A 2.74(11) .
S3 Li1B 2.36(3) 8_665
S3 Li1B 2.36(3) 2_554
S3 Li3A 2.37(4) .
S3 Li3B 2.40(4) .
S3 Li1A 2.459(3) 8_665
S3 Li1A 2.459(3) 2_554
S3 Li2 2.629(6) 1_554
S3 Li2 2.629(6) 7_564
Li1A Li1B 1.03(4) .
Li1A Li3A 2.79(8) 6_656
Li1A Li1B 3.00(3) 2
Li1A Li2 3.008(7) 2_554
Li1A Li3B 3.41(7) 6_656
Li1A Li1A 3.524(6) 7_565
Li1B Li2 2.37(3) 2_554
Li1B Li2 2.83(3) 6_656
Li1B Li3B 3.38(7) 6_655
Li2 Li2 1.017(12) 5_556
Li2 Li3B 2.09(4) 1_556
Li2 Li3A 2.57(8) 1_556
Li2 Li3B 2.93(5) 5
Li3A Li3B 0.83(5) .
