# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 2051650'
loop_
_audit_author_name
_audit_author_address
'Takeshi Yajima'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-12-21 deposited with the CCDC.	2021-04-07 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Ge1.34 Li10.34 P1.66 S12'
_chemical_formula_weight         605.2
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n m c'
_symmetry_space_group_name_Hall  '-P 4ac;-2a'
_symmetry_Int_Tables_number      137

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -y+1/2,x+1/2,z+1/2
4 y+1/2,-x+1/2,z+1/2
5 -x+1/2,y+1/2,-z+1/2
6 x+1/2,-y+1/2,-z+1/2
7 y,x,-z
8 -y,-x,-z
9 -x+1/2,-y+1/2,-z+1/2
10 x+1/2,y+1/2,-z+1/2
11 y,-x,-z
12 -y,x,-z
13 x,-y,z
14 -x,y,z
15 -y+1/2,-x+1/2,z+1/2
16 y+1/2,x+1/2,z+1/2

_cell_length_a                   8.748(14)
_cell_length_b                   8.748(14)
_cell_length_c                   12.70(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     972(3)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            2

_cell_measurement_reflns_used    68
_cell_measurement_theta_min      8.05
_cell_measurement_theta_max      27.18
_cell_measurement_temperature    300
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.0681
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             582

_exptl_absorpt_coefficient_mu    3.494
_exptl_crystal_description       block
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            Yellow
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.330
_exptl_absorpt_correction_T_max  0.548
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      300
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean 10.000
_diffrn_measurement_method       ω
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            8609
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         27.3
_diffrn_reflns_theta_full        27.3
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             622
_reflns_number_gt                524
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_gt          0.0290
_refine_ls_R_factor_all          0.0283
_refine_ls_wR_factor_ref         0.0299
_refine_ls_goodness_of_fit_ref   1.57
_refine_ls_goodness_of_fit_gt    1.67
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         622
_refine_ls_number_parameters     55
_refine_ls_number_restraints     0
_refine_ls_number_constraints    4
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ge 0.1547 1.8001 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Li -0.0003 0.0001 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
S 0.1246 0.1234 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.2603(19) 0.2653(15) 0.1915(15) Uani 0.119(9) 16 0.483(15) d . . .
Li2 Li 0 0.5 0.9471(8) Uani 0.054(4) 4 0.88(4) d . . .
Li3a Li 0.227(3) 0.256(2) -0.0346(17) Uani 0.104(13) 16 0.388(13) d . . .
Li4 Li 0.5 0.5 0.2501(11) Uani 0.094(8) 4 0.81(9) d . . .
Ge1 Ge 0 0.5 0.69089(4) Uani 0.02294(17) 4 0.670(4) d . . .
P1 P 0 0.5 0.69089(4) Uani 0.02294(17) 4 0.330(4) d . . .
P2 P 0 0 0.5 Uani 0.0193(3) 2 1 d . . .
S1 S 0 0.18881(8) 0.40700(6) Uani 0.0377(3) 8 1 d . . .
S2 S 0 0.29335(9) 0.09599(6) Uani 0.0320(2) 8 1 d . . .
S3 S 0 0.70093(8) 0.79193(6) Uani 0.0296(2) 8 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Li1 Li 0.086(10) 0.046(8) 0.23(3) 0.010(7) 0.009(14) 0.006(11)
Li2 Li 0.057(7) 0.081(8) 0.026(6) 0 0 0
Li3a Li 0.12(2) 0.045(9) 0.15(3) -0.023(10) 0.081(19) -0.039(14)
Li4 Li 0.052(8) 0.172(18) 0.059(11) 0 0 0
Ge1 Ge 0.0277(3) 0.0232(3) 0.0179(3) 0 0 0
P1 P 0.0277(3) 0.0232(3) 0.0179(3) 0 0 0
P2 P 0.0192(4) 0.0192(4) 0.0196(7) 0 0 0
S1 S 0.0542(5) 0.0231(4) 0.0359(5) 0 0 0.0045(3)
S2 S 0.0315(4) 0.0366(4) 0.0280(4) 0 0 -0.0041(3)
S3 S 0.0334(4) 0.0265(4) 0.0288(4) 0 0 -0.0005(3)

loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Li1 Li1 . 9_555 1.52(3) ?
Li1 Li3a . . 2.89(3) ?
Li1 Li3a . 7_555 2.02(3) ?
Li1 Li4 . . 3.028(17) ?
Li1 S1 . 6_555 2.474(18) ?
Li1 S2 . . 2.592(18) ?
Li1 S3 . 4_454 2.473(16) ?
Li1 S3 . 8_656 2.355(15) ?
Li2 Li3a . 1_556 2.92(3) ?
Li2 Li3a . 2_566 2.92(3) ?
Li2 Li3a . 13_566 2.92(3) ?
Li2 Li3a . 14_556 2.92(3) ?
Li2 S2 . 1_556 2.616(9) ?
Li2 S2 . 2_566 2.616(9) ?
Li3a Li3a . 7_555 0.95(3) ?
Li3a S1 . 3_554 2.37(2) ?
Li3a S2 . . 2.61(3) ?
Li3a S2 . 7_555 2.44(2) ?
Li4 S1 . 5_555 2.590(12) ?
Li4 S1 . 6_555 2.590(12) ?
Ge1 P1 . . 0 ?
Ge1 S2 . 3_555 2.173(5) ?
Ge1 S2 . 4_455 2.173(5) ?
Ge1 S3 . . 2.176(5) ?
Ge1 S3 . 2_565 2.176(5) ?
P2 S1 . . 2.030(5) ?
P2 S1 . 2_555 2.030(5) ?
P2 S1 . 7_556 2.030(5) ?
P2 S1 . 8_556 2.030(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Li1 Li1 Li3a 9_555 . . 162.8(12) ?
Li1 Li1 Li3a 9_555 . 7_555 158.8(13) ?
Li1 Li1 Li4 9_555 . . 87.8(9) ?
Li1 Li1 S1 9_555 . 6_555 128.6(11) ?
Li1 Li1 S2 9_555 . . 111.7(11) ?
Li1 Li1 S3 9_555 . 4_454 67.5(8) ?
Li1 Li1 S3 9_555 . 8_656 75.9(8) ?
Li3a Li1 Li3a . . 7_555 9.3(9) ?
Li3a Li1 Li4 . . . 109.4(8) ?
Li3a Li1 S1 . . 6_555 65.6(7) ?
Li3a Li1 S2 . . . 56.5(7) ?
Li3a Li1 S3 . . 4_454 120.9(7) ?
Li3a Li1 S3 . . 8_656 94.4(7) ?
Li3a Li1 Li4 7_555 . . 111.5(10) ?
Li3a Li1 S1 7_555 . 6_555 62.8(8) ?
Li3a Li1 S2 7_555 . . 62.6(8) ?
Li3a Li1 S3 7_555 . 4_454 130.0(11) ?
Li3a Li1 S3 7_555 . 8_656 85.8(10) ?
Li4 Li1 S1 . . 6_555 55.1(4) ?
Li4 Li1 S2 . . . 131.2(5) ?
Li4 Li1 S3 . . 4_454 57.0(3) ?
Li4 Li1 S3 . . 8_656 123.1(7) ?
S1 Li1 S2 6_555 . . 119.5(8) ?
S1 Li1 S3 6_555 . 4_454 107.7(5) ?
S1 Li1 S3 6_555 . 8_656 94.8(6) ?
S2 Li1 S3 . . 4_454 88.7(5) ?
S2 Li1 S3 . . 8_656 105.2(6) ?
S3 Li1 S3 4_454 . 8_656 143.4(9) ?
Li3a Li2 Li3a 1_556 . 2_566 170.9(7) ?
Li3a Li2 Li3a 1_556 . 13_566 93.7(7) ?
Li3a Li2 Li3a 1_556 . 14_556 85.6(7) ?
Li3a Li2 S2 1_556 . 1_556 55.8(5) ?
Li3a Li2 S2 1_556 . 2_566 116.5(5) ?
Li3a Li2 Li3a 2_566 . 13_566 85.6(7) ?
Li3a Li2 Li3a 2_566 . 14_556 93.7(7) ?
Li3a Li2 S2 2_566 . 1_556 116.5(5) ?
Li3a Li2 S2 2_566 . 2_566 55.8(5) ?
Li3a Li2 Li3a 13_566 . 14_556 170.9(7) ?
Li3a Li2 S2 13_566 . 1_556 116.5(5) ?
Li3a Li2 S2 13_566 . 2_566 55.8(5) ?
Li3a Li2 S2 14_556 . 1_556 55.8(5) ?
Li3a Li2 S2 14_556 . 2_566 116.5(5) ?
S2 Li2 S2 1_556 . 2_566 87.4(3) ?
Li1 Li3a Li1 . . 7_555 164.5(15) ?
Li1 Li3a Li2 . . 1_554 97.4(8) ?
Li1 Li3a Li3a . . 7_555 20.1(19) ?
Li1 Li3a S1 . . 3_554 104.8(8) ?
Li1 Li3a S2 . . . 56.0(6) ?
Li1 Li3a S2 . . 7_555 108.5(8) ?
Li1 Li3a Li2 7_555 . 1_554 91.3(9) ?
Li1 Li3a Li3a 7_555 . 7_555 151(3) ?
Li1 Li3a S1 7_555 . 3_554 68.0(8) ?
Li1 Li3a S2 7_555 . . 138.7(13) ?
Li1 Li3a S2 7_555 . 7_555 70.2(8) ?
Li2 Li3a Li3a 1_554 . 7_555 117(2) ?
Li2 Li3a S1 1_554 . 3_554 62.1(5) ?
Li2 Li3a S2 1_554 . . 56.1(5) ?
Li2 Li3a S2 1_554 . 7_555 143.6(11) ?
Li3a Li3a S1 7_555 . 3_554 117(2) ?
Li3a Li3a S2 7_555 . . 70(2) ?
Li3a Li3a S2 7_555 . 7_555 89(2) ?
S1 Li3a S2 3_554 . . 108.9(8) ?
S1 Li3a S2 3_554 . 7_555 130.6(11) ?
S2 Li3a S2 . . 7_555 119.8(9) ?
Li1 Li4 Li1 . . 2_665 151.5(7) ?
Li1 Li4 Li1 . . 13_565 85.4(4) ?
Li1 Li4 Li1 . . 14_655 87.7(5) ?
Li1 Li4 S1 . . 5_555 104.1(5) ?
Li1 Li4 S1 . . 6_555 51.5(4) ?
Li1 Li4 Li1 2_665 . 13_565 87.7(5) ?
Li1 Li4 Li1 2_665 . 14_655 85.4(4) ?
Li1 Li4 S1 2_665 . 5_555 51.5(4) ?
Li1 Li4 S1 2_665 . 6_555 104.1(5) ?
Li1 Li4 Li1 13_565 . 14_655 151.5(7) ?
Li1 Li4 S1 13_565 . 5_555 51.5(4) ?
Li1 Li4 S1 13_565 . 6_555 104.1(5) ?
Li1 Li4 S1 14_655 . 5_555 104.1(5) ?
Li1 Li4 S1 14_655 . 6_555 51.5(4) ?
S1 Li4 S1 5_555 . 6_555 79.2(4) ?
P1 Ge1 S2 . . 3_555 0 ?
P1 Ge1 S2 . . 4_455 0 ?
P1 Ge1 S3 . . . 0 ?
P1 Ge1 S3 . . 2_565 0 ?
S2 Ge1 S2 3_555 . 4_455 112.62(12) ?
S2 Ge1 S3 3_555 . . 109.09(5) ?
S2 Ge1 S3 3_555 . 2_565 109.09(5) ?
S2 Ge1 S3 4_455 . . 109.09(5) ?
S2 Ge1 S3 4_455 . 2_565 109.09(5) ?
S3 Ge1 S3 . . 2_565 107.74(13) ?
S1 P2 S1 . . 2_555 108.87(13) ?
S1 P2 S1 . . 7_556 109.77(6) ?
S1 P2 S1 . . 8_556 109.77(6) ?
S1 P2 S1 2_555 . 7_556 109.77(6) ?
S1 P2 S1 2_555 . 8_556 109.77(6) ?
S1 P2 S1 7_556 . 8_556 108.87(13) ?
Li1 S1 Li1 6_455 . 9_555 115.9(6) ?
Li1 S1 Li3a 6_455 . 4_455 49.2(7) ?
Li1 S1 Li3a 6_455 . 15_555 150.3(7) ?
Li1 S1 Li4 6_455 . 5_545 73.4(4) ?
Li1 S1 P2 6_455 . . 115.2(4) ?
Li1 S1 Li3a 9_555 . 4_455 150.3(7) ?
Li1 S1 Li3a 9_555 . 15_555 49.2(7) ?
Li1 S1 Li4 9_555 . 5_545 73.4(4) ?
Li1 S1 P2 9_555 . . 115.2(4) ?
Li3a S1 Li3a 4_455 . 15_555 127.8(8) ?
Li3a S1 Li4 4_455 . 5_545 116.0(6) ?
Li3a S1 P2 4_455 . . 94.1(6) ?
Li3a S1 Li4 15_555 . 5_545 116.0(6) ?
Li3a S1 P2 15_555 . . 94.1(6) ?
Li4 S1 P2 5_545 . . 85.9(2) ?
Li1 S2 Li1 . . 14_555 123.0(6) ?
Li1 S2 Li2 . . 1_554 113.8(4) ?
Li1 S2 Li3a . . . 67.5(7) ?
Li1 S2 Li3a . . 7_555 47.2(7) ?
Li1 S2 Li3a . . 12_555 158.9(7) ?
Li1 S2 Li3a . . 14_555 162.8(6) ?
Li1 S2 Ge1 . . 3_554 79.6(3) ?
Li1 S2 Li2 14_555 . 1_554 113.8(4) ?
Li1 S2 Li3a 14_555 . . 162.8(6) ?
Li1 S2 Li3a 14_555 . 7_555 158.9(7) ?
Li1 S2 Li3a 14_555 . 12_555 47.2(7) ?
Li1 S2 Li3a 14_555 . 14_555 67.5(7) ?
Li1 S2 Ge1 14_555 . 3_554 79.6(3) ?
Li2 S2 Li3a 1_554 . . 68.0(5) ?
Li2 S2 Li3a 1_554 . 7_555 86.2(6) ?
Li2 S2 Li3a 1_554 . 12_555 86.2(6) ?
Li2 S2 Li3a 1_554 . 14_555 68.0(5) ?
Li2 S2 Ge1 1_554 . 3_554 79.97(19) ?
Li3a S2 Li3a . . 7_555 21.4(7) ?
Li3a S2 Li3a . . 12_555 117.8(8) ?
Li3a S2 Li3a . . 14_555 99.2(8) ?
Li3a S2 Ge1 . . 3_554 117.1(5) ?
Li3a S2 Li3a 7_555 . 12_555 133.1(8) ?
Li3a S2 Li3a 7_555 . 14_555 117.8(8) ?
Li3a S2 Ge1 7_555 . 3_554 112.0(6) ?
Li3a S2 Li3a 12_555 . 14_555 21.4(7) ?
Li3a S2 Ge1 12_555 . 3_554 112.0(6) ?
Li3a S2 Ge1 14_555 . 3_554 117.1(5) ?
Li1 S3 Li1 3_555 . 8_566 146.6(6) ?
Li1 S3 Li1 3_555 . 11_566 36.6(6) ?
Li1 S3 Li1 3_555 . 16_455 112.3(6) ?
Li1 S3 Ge1 3_555 . . 82.3(4) ?
Li1 S3 Li1 8_566 . 11_566 160.5(6) ?
Li1 S3 Li1 8_566 . 16_455 36.6(6) ?
Li1 S3 Ge1 8_566 . . 99.7(4) ?
Li1 S3 Li1 11_566 . 16_455 146.6(6) ?
Li1 S3 Ge1 11_566 . . 99.7(4) ?
Li1 S3 Ge1 16_455 . . 82.3(4) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?

loop_
_twin_refln_datum_id
_twin_refln_individual_id
_twin_refln_index_h
_twin_refln_index_k
_twin_refln_index_l
_twin_refln_F_squared_calc
_twin_refln_F_squared_meas
_twin_refln_F_squared_sigma
_twin_refln_include_status
? ? ? ? ? ? ? ? ?

