#------------------------------------------------------------------------------
#$Date: 2019-10-29 23:20:32 +0200 (Tue, 29 Oct 2019) $
#$Revision: 220416 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/29/4002992.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_4002992
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         'Li3.23 P0.75 S4 Si0.25'
_chemical_formula_sum            'Li3.23 P0.75 S4 Si0.25'
_chemical_formula_weight         180.90
_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-2018
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.156(7)
_cell_length_b                   8.016(4)
_cell_length_c                   6.132(3)
_cell_measurement_reflns_used    465
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.5
_cell_volume                     646.7(6)
_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-2018 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018 (Sheldrick, 2018)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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  0.0482
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4308
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.128
_diffrn_reflns_theta_min         3.666
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.559
_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    1.858
_exptl_crystal_description       Block
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1017
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0311
_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)+(0.0391P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0737
_reflns_Friedel_coverage         0.000
_reflns_number_gt                812
_reflns_number_total             1017
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Li3.25Si0.25P0.75S4-180K.cif
_cod_data_source_block           Li3.25Si0.25P0.75S4-180K
_cod_original_cell_volume        646.8(6)
_cod_database_code               4002992
_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   0.860
_shelx_estimated_absorpt_t_max   0.943
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 0.08714(6) 0.250000 0.15547(11) 0.01239(17) Uani 0.75 2 d S T P
Si1 Si 0.08714(6) 0.250000 0.15547(11) 0.01239(17) Uani 0.25 2 d S T P
S1 S 0.15276(4) 0.03467(6) 0.27540(8) 0.01825(15) Uani 1 1 d . . .
S2 S -0.06200(6) 0.250000 0.26907(12) 0.01579(17) Uani 1 2 d S T P
S3 S 0.10062(6) 0.250000 -0.17941(11) 0.01811(18) Uani 1 2 d S T P
Li1A Li 0.3300(4) 0.0303(5) 0.3839(9) 0.0326(13) Uani 0.918(10) 1 d . U P
Li1B Li 0.338(4) 0.015(7) 0.217(10) 0.0326(13) Uani 0.082(10) 1 d . U P
Li2 Li 0.0052(7) 0.0448(11) 0.5544(15) 0.029(3) Uani 0.442(17) 1 d . . .
Li3A Li -0.083(3) 0.250000 -0.167(8) 0.052(18) Uani 0.20(4) 2 d S T .
Li3B Li -0.070(3) 0.250000 -0.305(9) 0.025(16) Uiso 0.14(4) 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'
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 108.59(3) . .
S3 P1 S1 108.59(3) . 7_565
S1 P1 S1 113.39(6) . 7_565
S3 P1 S2 114.48(5) . .
S1 P1 S2 105.95(3) . .
S1 P1 S2 105.95(3) 7_565 .
S3 P1 Li3A 53.5(10) . .
S1 P1 Li3A 123.30(3) . .
S1 P1 Li3A 123.30(3) 7_565 .
S2 P1 Li3A 61.0(10) . .
S3 P1 Li1A 54.27(11) . 2_554
S1 P1 Li1A 54.56(11) . 2_554
S1 P1 Li1A 132.17(10) 7_565 2_554
S2 P1 Li1A 121.86(9) . 2_554
Li3A P1 Li1A 84.6(7) . 2_554
S3 P1 Li1A 54.27(11) . 8_665
S1 P1 Li1A 132.17(10) . 8_665
S1 P1 Li1A 54.56(11) 7_565 8_665
S2 P1 Li1A 121.86(9) . 8_665
Li3A P1 Li1A 84.6(7) . 8_665
Li1A P1 Li1A 96.9(2) 2_554 8_665
P1 S1 Li2 90.9(2) . 5_556
P1 S1 Li1A 120.78(10) . .
Li2 S1 Li1A 134.9(3) 5_556 .
P1 S1 Li1B 114.5(12) . .
Li2 S1 Li1B 153.7(12) 5_556 .
Li1A S1 Li1B 24.5(14) . .
P1 S1 Li1A 82.44(11) . 2_554
Li2 S1 Li1A 116.4(3) 5_556 2_554
Li1A S1 Li1A 100.12(13) . 2_554
Li1B S1 Li1A 75.7(15) . 2_554
P1 S1 Li3B 126.8(9) . 5
Li2 S1 Li3B 50.4(10) 5_556 5
Li1A S1 Li3B 112.3(9) . 5
Li1B S1 Li3B 111.9(15) . 5
Li1A S1 Li3B 85.3(13) 2_554 5
P1 S1 Li3A 120.4(9) . 5
Li2 S1 Li3A 64.3(11) 5_556 5
Li1A S1 Li3A 113.8(9) . 5
Li1B S1 Li3A 104.9(17) . 5
Li1A S1 Li3A 65.8(12) 2_554 5
Li3B S1 Li3A 19.5(12) 5 5
P1 S1 Li2 84.0(2) . .
Li2 S1 Li2 22.5(4) 5_556 .
Li1A S1 Li2 122.7(3) . .
Li1B S1 Li2 147.0(14) . .
Li1A S1 Li2 135.9(2) 2_554 .
Li3B S1 Li2 70.2(11) 5 .
Li3A S1 Li2 86.1(12) 5 .
P1 S1 Li1B 119.4(11) . 2
Li2 S1 Li1B 64.7(11) 5_556 2
Li1A S1 Li1B 71.5(11) . 2
Li1B S1 Li1B 95.2(17) . 2
Li1A S1 Li1B 158.0(11) 2_554 2
Li3B S1 Li1B 79.6(17) 5 2
Li3A S1 Li1B 98.3(16) 5 2
Li2 S1 Li1B 52.1(11) . 2
P1 S2 Li1B 123.5(13) . 6_556
P1 S2 Li1B 123.5(13) . 4_455
Li1B S2 Li1B 110(3) 6_556 4_455
P1 S2 Li1A 114.73(11) . 6_556
Li1B S2 Li1A 25.0(15) 6_556 6_556
Li1B S2 Li1A 105.8(14) 4_455 6_556
P1 S2 Li1A 114.73(11) . 4_455
Li1B S2 Li1A 105.8(14) 6_556 4_455
Li1B S2 Li1A 25.0(15) 4_455 4_455
Li1A S2 Li1A 91.9(2) 6_556 4_455
P1 S2 Li2 84.4(2) . .
Li1B S2 Li2 69.2(16) 6_556 .
Li1B S2 Li2 134.3(15) 4_455 .
Li1A S2 Li2 90.0(2) 6_556 .
Li1A S2 Li2 157.6(2) 4_455 .
P1 S2 Li2 84.4(2) . 7_565
Li1B S2 Li2 134.3(15) 6_556 7_565
Li1B S2 Li2 69.2(16) 4_455 7_565
Li1A S2 Li2 157.6(2) 6_556 7_565
Li1A S2 Li2 90.0(2) 4_455 7_565
Li2 S2 Li2 80.0(4) . 7_565
P1 S2 Li3B 112.0(9) . 1_556
Li1B S2 Li3B 86.5(16) 6_556 1_556
Li1B S2 Li3B 86.5(16) 4_455 1_556
Li1A S2 Li3B 111.0(6) 6_556 1_556
Li1A S2 Li3B 111.0(6) 4_455 1_556
Li2 S2 Li3B 48.0(5) . 1_556
Li2 S2 Li3B 48.0(5) 7_565 1_556
P1 S2 Li3A 76.4(10) . .
Li1B S2 Li3A 88.7(17) 6_556 .
Li1B S2 Li3A 88.7(17) 4_455 .
Li1A S2 Li3A 63.8(6) 6_556 .
Li1A S2 Li3A 63.8(6) 4_455 .
Li2 S2 Li3A 135.7(4) . .
Li2 S2 Li3A 135.7(4) 7_565 .
Li3B S2 Li3A 171.6(14) 1_556 .
P1 S2 Li2 82.73(19) . 3_556
Li1B S2 Li2 149.2(14) 6_556 3_556
Li1B S2 Li2 55.0(15) 4_455 3_556
Li1A S2 Li2 160.4(2) 6_556 3_556
Li1A S2 Li2 71.7(2) 4_455 3_556
Li2 S2 Li2 101.10(8) . 3_556
Li2 S2 Li2 21.5(4) 7_565 3_556
Li3B S2 Li2 67.2(4) 1_556 3_556
Li3A S2 Li2 115.3(3) . 3_556
P1 S2 Li2 82.73(19) . 5_556
Li1B S2 Li2 55.0(15) 6_556 5_556
Li1B S2 Li2 149.2(14) 4_455 5_556
Li1A S2 Li2 71.7(2) 6_556 5_556
Li1A S2 Li2 160.4(2) 4_455 5_556
Li2 S2 Li2 21.4(4) . 5_556
Li2 S2 Li2 101.10(8) 7_565 5_556
Li3B S2 Li2 67.2(4) 1_556 5_556
Li3A S2 Li2 115.3(3) . 5_556
Li2 S2 Li2 121.8(4) 3_556 5_556
P1 S3 Li1B 107.4(16) . 8_665
P1 S3 Li1B 107.4(16) . 2_554
Li1B S3 Li1B 128(3) 8_665 2_554
P1 S3 Li3B 103.9(14) . .
Li1B S3 Li3B 103.7(14) 8_665 .
Li1B S3 Li3B 103.7(14) 2_554 .
P1 S3 Li3A 83.3(12) . .
Li1B S3 Li3A 110.6(13) 8_665 .
Li1B S3 Li3A 110.6(13) 2_554 .
Li3B S3 Li3A 20.6(13) . .
P1 S3 Li1A 82.79(12) . 8_665
Li1B S3 Li1A 24.8(15) 8_665 8_665
Li1B S3 Li1A 137.6(13) 2_554 8_665
Li3B S3 Li1A 113.75(12) . 8_665
Li3A S3 Li1A 111.5(2) . 8_665
P1 S3 Li1A 82.79(12) . 2_554
Li1B S3 Li1A 137.6(13) 8_665 2_554
Li1B S3 Li1A 24.8(15) 2_554 2_554
Li3B S3 Li1A 113.75(12) . 2_554
Li3A S3 Li1A 111.5(2) . 2_554
Li1A S3 Li1A 132.4(2) 8_665 2_554
P1 S3 Li2 125.18(19) . 1_554
Li1B S3 Li2 123.9(16) 8_665 1_554
Li1B S3 Li2 55.6(14) 2_554 1_554
Li3B S3 Li2 49.4(8) . 1_554
Li3A S3 Li2 62.8(9) . 1_554
Li1A S3 Li2 147.8(2) 8_665 1_554
Li1A S3 Li2 72.8(2) 2_554 1_554
P1 S3 Li2 125.18(19) . 7_564
Li1B S3 Li2 55.6(14) 8_665 7_564
Li1B S3 Li2 123.9(16) 2_554 7_564
Li3B S3 Li2 49.4(8) . 7_564
Li3A S3 Li2 62.8(9) . 7_564
Li1A S3 Li2 72.8(2) 8_665 7_564
Li1A S3 Li2 147.8(2) 2_554 7_564
Li2 S3 Li2 77.2(4) 1_554 7_564
Li1B Li1A S1 80(3) . .
Li1B Li1A S2 70(3) . 6_656
S1 Li1A S2 116.24(17) . 6_656
Li1B Li1A S3 72(3) . 2
S1 Li1A S3 109.09(19) . 2
S2 Li1A S3 112.4(2) 6_656 2
Li1B Li1A S1 158(3) . 2
S1 Li1A S1 111.00(19) . 2
S2 Li1A S1 118.1(2) 6_656 2
S3 Li1A S1 85.79(14) 2 2
Li1B Li1A Li3A 132(3) . 6_656
S1 Li1A Li3A 124.6(9) . 6_656
S2 Li1A Li3A 62.4(9) 6_656 6_656
S3 Li1A Li3A 122.5(8) 2 6_656
S1 Li1A Li3A 58.5(8) 2 6_656
Li1B Li1A P1 115(3) . 2
S1 Li1A P1 120.81(16) . 2
S2 Li1A P1 122.69(17) 6_656 2
S3 Li1A P1 42.94(7) 2 2
S1 Li1A P1 43.01(7) 2 2
Li3A Li1A P1 88.7(7) 6_656 2
Li1B Li1A Li2 41(3) . 2_554
S1 Li1A Li2 120.6(3) . 2_554
S2 Li1A Li2 58.09(19) 6_656 2_554
S3 Li1A Li2 56.3(2) 2 2_554
S1 Li1A Li2 122.8(2) 2 2_554
Li3A Li1A Li2 104.7(10) 6_656 2_554
P1 Li1A Li2 87.8(2) 2 2_554
Li1B Li1A Li1B 136(2) . 2
S1 Li1A Li1B 59.0(12) . 2
S2 Li1A Li1B 140.0(10) 6_656 2
S3 Li1A Li1B 105.6(10) 2 2
S1 Li1A Li1B 52.1(11) 2 2
Li3A Li1A Li1B 87.3(14) 6_656 2
P1 Li1A Li1B 78.6(11) 2 2
Li2 Li1A Li1B 161.7(10) 2_554 2
Li1B Li1A Li3B 141(3) . 6_656
S1 Li1A Li3B 125.0(7) . 6_656
S2 Li1A Li3B 72.2(7) 6_656 6_656
S3 Li1A Li3B 116.9(5) 2 6_656
S1 Li1A Li3B 48.2(6) 2 6_656
Li3A Li1A Li3B 10.3(8) 6_656 6_656
P1 Li1A Li3B 80.0(5) 2 6_656
Li2 Li1A Li3B 109.6(8) 2_554 6_656
Li1B Li1A Li3B 80.2(13) 2 6_656
Li1B Li1A Li1A 97(3) . 7_565
S1 Li1A Li1A 89.17(10) . 7_565
S2 Li1A Li1A 44.03(12) 6_656 7_565
S3 Li1A Li1A 156.18(11) 2 7_565
S1 Li1A Li1A 102.19(11) 2 7_565
Li3A Li1A Li1A 49.7(7) 6_656 7_565
P1 Li1A Li1A 138.47(10) 2 7_565
Li2 Li1A Li1A 101.49(18) 2_554 7_565
Li1B Li1A Li1A 96.8(10) 2 7_565
Li3B Li1A Li1A 58.7(5) 6_656 7_565
Li1A Li1B S2 85(3) . 6_656
Li1A Li1B Li2 122(4) . 2_554
S2 Li1B Li2 71.2(15) 6_656 2_554
Li1A Li1B S3 83(3) . 2
S2 Li1B S3 122(2) 6_656 2
Li2 Li1B S3 68.2(15) 2_554 2
Li1A Li1B S1 76(3) . .
S2 Li1B S1 120(2) 6_656 .
Li2 Li1B S1 161(3) 2_554 .
S3 Li1B S1 111(2) 2 .
Li1A Li1B S1 177(4) . 2_554
S2 Li1B S1 97.4(19) 6_656 2_554
Li2 Li1B S1 60.7(15) 2_554 2_554
S3 Li1B S1 97(2) 2 2_554
S1 Li1B S1 101.4(19) . 2_554
Li1A Li1B Li2 131(4) . 6_656
S2 Li1B Li2 59.7(12) 6_656 6_656
Li2 Li1B Li2 20.2(6) 2_554 6_656
S3 Li1B Li2 88.2(18) 2 6_656
S1 Li1B Li2 150(2) . 6_656
S1 Li1B Li2 51.9(11) 2_554 6_656
Li1A Li1B Li1A 127(4) . 2_554
S2 Li1B Li1A 123(2) 6_656 2_554
Li2 Li1B Li1A 109(2) 2_554 2_554
S3 Li1B Li1A 109(2) 2 2_554
S1 Li1B Li1A 52.1(10) . 2_554
S1 Li1B Li1A 49.4(10) 2_554 2_554
Li2 Li1B Li1A 100.7(19) 6_656 2_554
Li1A Li1B Li3B 135(4) . 6_655
S2 Li1B Li3B 50.6(13) 6_656 6_655
Li2 Li1B Li3B 58.7(13) 2_554 6_655
S3 Li1B Li3B 126(2) 2 6_655
S1 Li1B Li3B 115.2(19) . 6_655
S1 Li1B Li3B 47.5(11) 2_554 6_655
Li2 Li1B Li3B 38.5(10) 6_656 6_655
Li1A Li1B Li3B 79.8(16) 2_554 6_655
Li1A Li1B Li3A 35(2) . 6_656
S2 Li1B Li3A 50.2(14) 6_656 6_656
Li2 Li1B Li3A 100.6(19) 2_554 6_656
S3 Li1B Li3A 99.8(19) 2 6_656
S1 Li1B Li3A 98(2) . 6_656
S1 Li1B Li3A 148(2) 2_554 6_656
Li2 Li1B Li3A 101.0(17) 6_656 6_656
Li1A Li1B Li3A 144(2) 2_554 6_656
Li3B Li1B Li3A 100.5(16) 6_655 6_656
Li2 Li2 Li3B 141.1(18) 5_556 1_556
Li2 Li2 Li1B 105.1(17) 5_556 2
Li3B Li2 Li1B 113.6(19) 1_556 2
Li2 Li2 S1 88.9(10) 5_556 5_556
Li3B Li2 S1 67.8(11) 1_556 5_556
Li1B Li2 S1 121.5(15) 2 5_556
Li2 Li2 S2 87.6(11) 5_556 .
Li3B Li2 S2 67.4(14) 1_556 .
Li1B Li2 S2 136.6(15) 2 .
S1 Li2 S2 99.7(3) 5_556 .
Li2 Li2 S1 68.6(10) 5_556 .
Li3B Li2 S1 130.5(12) 1_556 .
Li1B Li2 S1 67.2(15) 2 .
S1 Li2 S1 157.5(4) 5_556 .
S2 Li2 S1 80.1(3) . .
Li2 Li2 S3 159.4(13) 5_556 1_556
Li3B Li2 S3 58.9(12) 1_556 1_556
Li1B Li2 S3 56.2(13) 2 1_556
S1 Li2 S3 107.9(3) 5_556 1_556
S2 Li2 S3 100.8(3) . 1_556
S1 Li2 S3 94.1(3) . 1_556
Li2 Li2 Li3A 145.8(15) 5_556 1_556
Li3B Li2 Li3A 16.4(12) 1_556 1_556
Li1B Li2 Li3A 103.9(16) 2 1_556
S1 Li2 Li3A 60.3(8) 5_556 1_556
S2 Li2 Li3A 83.7(9) . 1_556
S1 Li2 Li3A 141.0(8) . 1_556
S3 Li2 Li3A 54.6(9) 1_556 1_556
Li2 Li2 S2 70.9(10) 5_556 5_556
Li3B Li2 S2 130.4(14) 1_556 5_556
Li1B Li2 S2 53.7(14) 2 5_556
S1 Li2 S2 80.4(2) 5_556 5_556
S2 Li2 S2 158.6(4) . 5_556
S1 Li2 S2 91.7(3) . 5_556
S3 Li2 S2 99.5(3) 1_556 5_556
Li3A Li2 S2 114.0(9) 1_556 5_556
Li2 Li2 Li1B 54.7(15) 5_556 6_556
Li3B Li2 Li1B 86.5(17) 1_556 6_556
Li1B Li2 Li1B 159.8(6) 2 6_556
S1 Li2 Li1B 63.4(13) 5_556 6_556
S2 Li2 Li1B 51.0(12) . 6_556
S1 Li2 Li1B 101.3(12) . 6_556
S3 Li2 Li1B 143.6(11) 1_556 6_556
Li3A Li2 Li1B 95.3(15) 1_556 6_556
S2 Li2 Li1B 112.5(12) 5_556 6_556
Li2 Li2 Li3B 26.7(13) 5_556 5
Li3B Li2 Li3B 167.8(6) 1_556 5
Li1B Li2 Li3B 78.5(16) 2 5
S1 Li2 Li3B 105.3(8) 5_556 5
S2 Li2 Li3B 105.1(10) . 5
S1 Li2 Li3B 54.0(8) . 5
S3 Li2 Li3B 133.2(9) 1_556 5
Li3A Li2 Li3B 164.7(9) 1_556 5
S2 Li2 Li3B 55.0(10) 5_556 5
Li1B Li2 Li3B 81.3(14) 6_556 5
Li2 Li2 Li1A 113.8(12) 5_556 2
Li3B Li2 Li1A 102.7(14) 1_556 2
Li1B Li2 Li1A 16.9(14) 2 2
S1 Li2 Li1A 106.0(3) 5_556 2
S2 Li2 Li1A 146.4(4) . 2
S1 Li2 Li1A 84.1(3) . 2
S3 Li2 Li1A 50.87(19) 1_556 2
Li3A Li2 Li1A 90.4(10) 1_556 2
S2 Li2 Li1A 50.24(19) 5_556 2
Li1B Li2 Li1A 162.5(12) 6_556 2
Li3B Li2 Li1A 88.8(9) 5 2
Li3B Li3A S3 77(4) . .
Li3B Li3A S1 79.3(19) . 5
S3 Li3A S1 110.5(11) . 5
Li3B Li3A S1 79.3(19) . 3
S3 Li3A S1 110.5(11) . 3
S1 Li3A S1 127.3(18) 5 3
Li3B Li3A Li2 43.9(18) . 1_554
S3 Li3A Li2 62.6(11) . 1_554
S1 Li3A Li2 55.4(6) 5 1_554
S1 Li3A Li2 123.2(19) 3 1_554
Li3B Li3A Li2 43.9(18) . 7_564
S3 Li3A Li2 62.6(11) . 7_564
S1 Li3A Li2 123.2(19) 5 7_564
S1 Li3A Li2 55.4(6) 3 7_564
Li2 Li3A Li2 77.0(15) 1_554 7_564
Li3B Li3A S2 163(5) . .
S3 Li3A S2 85.8(14) . .
S1 Li3A S2 107.3(12) 5 .
S1 Li3A S2 107.3(12) 3 .
Li2 Li3A S2 126.7(12) 1_554 .
Li2 Li3A S2 126.7(12) 7_564 .
Li3B Li3A Li1A 135(2) . 4_455
S3 Li3A Li1A 116.0(14) . 4_455
S1 Li3A Li1A 126.5(18) 5 4_455
S1 Li3A Li1A 55.7(5) 3 4_455
Li2 Li3A Li1A 178.1(15) 1_554 4_455
Li2 Li3A Li1A 101.2(2) 7_564 4_455
S2 Li3A Li1A 53.8(9) . 4_455
Li3B Li3A Li1A 135(2) . 6_556
S3 Li3A Li1A 116.0(14) . 6_556
S1 Li3A Li1A 55.7(5) 5 6_556
S1 Li3A Li1A 126.5(18) 3 6_556
Li2 Li3A Li1A 101.2(2) 1_554 6_556
Li2 Li3A Li1A 178.1(15) 7_564 6_556
S2 Li3A Li1A 53.8(9) . 6_556
Li1A Li3A Li1A 80.6(14) 4_455 6_556
Li3B Li3A P1 120(5) . .
S3 Li3A P1 43.2(7) . .
S1 Li3A P1 116.2(9) 5 .
S1 Li3A P1 116.2(9) 3 .
Li2 Li3A P1 95.6(12) 1_554 .
Li2 Li3A P1 95.6(12) 7_564 .
S2 Li3A P1 42.6(7) . .
Li1A Li3A P1 83.8(12) 4_455 .
Li1A Li3A P1 83.8(12) 6_556 .
Li3B Li3A Li1B 146.2(14) . 4_455
S3 Li3A Li1B 108.7(16) . 4_455
S1 Li3A Li1B 125.6(18) 5 4_455
S1 Li3A Li1B 67.4(12) 3 4_455
Li2 Li3A Li1B 167.4(18) 1_554 4_455
Li2 Li3A Li1B 107.7(9) 7_564 4_455
S2 Li3A Li1B 41.1(11) . 4_455
Li1A Li3A Li1B 12.8(9) 4_455 4_455
Li1A Li3A Li1B 73.8(14) 6_556 4_455
P1 Li3A Li1B 72.6(13) . 4_455
Li3A Li3B Li2 120(3) . 7_564
Li3A Li3B Li2 120(3) . 1_554
Li2 Li3B Li2 103(2) 7_564 1_554
Li3A Li3B S3 82(4) . .
Li2 Li3B S3 71.7(12) 7_564 .
Li2 Li3B S3 71.7(12) 1_554 .
Li3A Li3B S1 81(2) . 5
Li2 Li3B S1 159(3) 7_564 5
Li2 Li3B S1 61.8(3) 1_554 5
S3 Li3B S1 112.5(10) . 5
Li3A Li3B S1 81(2) . 3
Li2 Li3B S1 61.8(3) 7_564 3
Li2 Li3B S1 159(3) 1_554 3
S3 Li3B S1 112.5(10) . 3
S1 Li3B S1 128.6(18) 5 3
Li3A Li3B S2 171(5) . 1_554
Li2 Li3B S2 64.6(14) 7_564 1_554
Li2 Li3B S2 64.6(14) 1_554 1_554
S3 Li3B S2 106.4(18) . 1_554
S1 Li3B S2 95.1(13) 5 1_554
S1 Li3B S2 95.1(13) 3 1_554
Li3A Li3B Li2 124.6(14) . 5
Li2 Li3B Li2 106(2) 7_564 5
Li2 Li3B Li2 12.2(6) 1_554 5
S3 Li3B Li2 83.8(10) . 5
S1 Li3B Li2 55.8(4) 5 5
S1 Li3B Li2 152(2) 3 5
S2 Li3B Li2 57.9(10) 1_554 5
Li3A Li3B Li2 124.6(14) . 3
Li2 Li3B Li2 12.2(6) 7_564 3
Li2 Li3B Li2 106(2) 1_554 3
S3 Li3B Li2 83.8(10) . 3
S1 Li3B Li2 152(2) 5 3
S1 Li3B Li2 55.8(4) 3 3
S2 Li3B Li2 57.9(10) 1_554 3
Li2 Li3B Li2 106.8(17) 5 3
Li3A Li3B Li1B 132(3) . 6
Li2 Li3B Li1B 107(2) 7_564 6
Li2 Li3B Li1B 54.9(13) 1_554 6
S3 Li3B Li1B 125.5(17) . 6
S1 Li3B Li1B 52.9(12) 5 6
S1 Li3B Li1B 113.8(18) 3 6
S2 Li3B Li1B 42.9(13) 1_554 6
Li2 Li3B Li1B 42.8(11) 5 6
Li2 Li3B Li1B 99.4(19) 3 6
Li3A Li3B Li1B 132(3) . 4_454
Li2 Li3B Li1B 54.9(13) 7_564 4_454
Li2 Li3B Li1B 107(2) 1_554 4_454
S3 Li3B Li1B 125.5(17) . 4_454
S1 Li3B Li1B 113.8(18) 5 4_454
S1 Li3B Li1B 52.9(12) 3 4_454
S2 Li3B Li1B 42.9(13) 1_554 4_454
Li2 Li3B Li1B 99.4(19) 5 4_454
Li2 Li3B Li1B 42.8(11) 3 4_454
Li1B Li3B Li1B 68(2) 6 4_454
Li3A Li3B Li1A 34.6(15) . 4_455
Li2 Li3B Li1A 95.1(8) 7_564 4_455
Li2 Li3B Li1A 154(2) 1_554 4_455
S3 Li3B Li1A 96.9(15) . 4_455
S1 Li3B Li1A 104.4(16) 5 4_455
S1 Li3B Li1A 46.5(7) 3 4_455
S2 Li3B Li1A 141.0(10) 1_554 4_455
Li2 Li3B Li1A 157.9(14) 5 4_455
Li2 Li3B Li1A 95.3(4) 3 4_455
Li1B Li3B Li1A 136.2(16) 6 4_455
Li1B Li3B Li1A 98.1(12) 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 2.0613(14) .
P1 S1 2.0654(10) .
P1 S1 2.0654(10) 7_565
P1 S2 2.0822(15) .
P1 Li3A 2.99(4) .
P1 Li1A 3.002(4) 2_554
P1 Li1A 3.002(4) 8_665
S1 Li2 2.411(9) 5_556
S1 Li1A 2.425(5) .
S1 Li1B 2.47(5) .
S1 Li1A 2.467(5) 2_554
S1 Li3B 2.533(19) 5
S1 Li3A 2.55(2) 5
S1 Li2 2.589(9) .
S1 Li1B 2.74(6) 2
S2 Li1B 2.30(5) 6_556
S2 Li1B 2.30(5) 4_455
S2 Li1A 2.450(5) 6_556
S2 Li1A 2.450(5) 4_455
S2 Li2 2.559(9) .
S2 Li2 2.559(9) 7_565
S2 Li3B 2.62(6) 1_556
S2 Li3A 2.69(5) .
S2 Li2 2.705(9) 3_556
S2 Li2 2.705(9) 5_556
S3 Li1B 2.36(5) 8_665
S3 Li1B 2.36(5) 2_554
S3 Li3B 2.38(4) .
S3 Li3A 2.42(5) .
S3 Li1A 2.456(5) 8_665
S3 Li1A 2.456(5) 2_554
S3 Li2 2.636(9) 1_554
S3 Li2 2.636(9) 7_564
Li1A Li1B 1.04(6) .
Li1A Li3A 2.72(4) 6_656
Li1A Li2 3.025(11) 2_554
Li1A Li1B 3.03(6) 2
Li1A Li3B 3.39(5) 6_656
Li1A Li1A 3.522(9) 7_565
Li1B Li2 2.34(6) 2_554
Li1B Li2 2.77(6) 6_656
Li1B Li3B 3.38(7) 6_655
Li1B Li3A 3.50(8) 6_656
Li2 Li2 0.990(18) 5_556
Li2 Li3B 2.11(3) 1_556
Li2 Li3A 2.64(4) 1_556
Li2 Li3B 2.94(3) 5
Li3A Li3B 0.86(5) .
