data_publication_text
_publ_requested_journal          'to be submitted'
_publ_contact_author_name        'Bettina V. Lotsch'
_publ_contact_author_address     
;Max-Planck-Institut für Festkörperforschung
Heisenbergstraße 1
70569 Stuttgart
Germany
;
_publ_contact_author_email       b.lotsch@fkf.mpg.de
_publ_contact_author_phone       '+49(0)711 6891610'
_publ_contact_author_fax         '+49(0)711 6891612'
loop_
_publ_author_name
_publ_author_address
'Kuhn, Alexander'
;Max-Planck-Institut für Festkörperforschung
Heisenbergstraße 1
70569 Stuttgart
Germany
;
'Köhler, Jürgen'
;Max-Planck-Institut für Festkörperforschung
Heisenbergstraße 1
70569 Stuttgart
Germany
;
'Lotsch, Bettina V.'
;Max-Planck-Institut für Festkörperforschung
Heisenbergstraße 1
70569 Stuttgart
Germany
;   
data_100k_20li 
 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'Li10 Ge P2 S12' 
_chemical_formula_sum 		  'Li10 Ge P2 S12' 

_exptl_crystal_description       block
_exptl_crystal_colour            'translucent yellowish'

_diffrn_ambient_temperature       100(2)
_chemical_formula_weight          588.66 
 
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' 
 'Ge'  'Ge'   0.1547   1.8001 
 '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' 
 
_symmetry_cell_setting            tetragonal
_symmetry_space_group_name_H-M    P4_2/nmc:1
_symmetry_int_tables_number      137
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z' 
 '-y+1/2, x+1/2, z+1/2' 
 'y+1/2, -x+1/2, z+1/2' 
 '-x+1/2, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z+1/2' 
 'y, x, -z' 
 '-y, -x, -z' 
 '-x+1/2, -y+1/2, -z+1/2' 
 'x+1/2, y+1/2, -z+1/2' 
 'y, -x, -z' 
 '-y, x, -z' 
 'x, -y, z' 
 '-x, y, z' 
 '-y+1/2, -x+1/2, z+1/2' 
 'y+1/2, x+1/2, z+1/2' 
 
_cell_length_a                    8.652(3) 
_cell_length_b                    8.652(3) 
_cell_length_c                    12.582(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      941.8(5) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     273(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_size_max           200  
_exptl_crystal_size_mid           150 
_exptl_crystal_size_min           100
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.076 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              548 
_exptl_absorpt_coefficient_mu     3.097 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.3940 
_exptl_absorpt_correction_T_max   0.6214 
_exptl_absorpt_process_details    ?  
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SMART APEX II, Bruker AXS'
_diffrn_measurement_method       \wscan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number             10274 
_diffrn_reflns_av_R_equivalents   0.0468 
_diffrn_reflns_av_sigmaI/netI     0.0202 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -17 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          2.86 
_diffrn_reflns_theta_max          30.65 
_reflns_number_total              820 
_reflns_number_gt                 647 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0539P)²+1.0798P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    -10(10) 
_refine_ls_number_reflns          820 
_refine_ls_number_parameters      51 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0514 
_refine_ls_R_factor_gt            0.0355 
_refine_ls_wR_factor_ref          0.1056 
_refine_ls_wR_factor_gt           0.0880 
_refine_ls_goodness_of_fit_ref    1.154 
_refine_ls_restrained_S_all       1.154 
_refine_ls_shift/su_max           0.002 
_refine_ls_shift/su_mean          0.000 
 
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 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Li1 Li+ 0.257(2) 0.2699(19) 0.1869(16) 0.077(6) Uani 0.474(16) 1 d P . . 
Li2 Li+ 0.0000 0.5000 0.9469(9) 0.039(4) Uani 0.89(5) 4 d SP . . 
Li3 Li+ 0.2471(15) 0.2471(15) 0.0000 0.149(16) Uani 0.72(4) 2 d SP . . 
Li4 Li+ 0.0000 0.0000 0.2510(16) 0.076(9) Uani 0.77(6) 4 d SP . . 
Ge1 Ge 0.0000 0.5000 0.69003(5) 0.0203(2) Uani 0.50 4 d SP . . 
P1 P 0.0000 0.5000 0.69003(5) 0.0203(2) Uani 0.50 4 d SP . . 
P2 P 0.0000 0.0000 0.5000 0.0188(3) Uani 1 8 d S . . 
S1 S 0.0000 0.18954(11) 0.40664(8) 0.0335(3) Uani 1 2 d S . . 
S2 S 0.0000 0.29440(12) 0.09561(7) 0.0283(2) Uani 1 2 d S . . 
S3 S 0.0000 0.69990(11) 0.79051(7) 0.0266(2) Uani 1 2 d S . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Li1 Li1 1.63(4) 9 ? 
Li1 Li3 2.36(2) . ? 
Li1 S3 2.382(17) 8_656 ? 
Li1 S3 2.430(17) 4_454 ? 
Li1 S1 2.434(18) 6 ? 
Li1 S2 2.51(2) . ? 
Li1 Ge1 2.986(17) 3_554 ? 
Li1 P1 2.986(17) 3_554 ? 
Li1 Li4 2.998(19) 5 ? 
Li1 Li4 3.324(19) . ? 
Li2 S2 2.582(8) 2_566 ? 
Li2 S2 2.582(8) 1_556 ? 
Li2 S3 2.619(9) 2_565 ? 
Li2 S3 2.619(9) . ? 
Li2 S1 2.733(2) 4_455 ? 
Li2 S1 2.733(2) 3 ? 
Li2 P1 3.059(12) 3 ? 
Li2 Ge1 3.059(12) 3 ? 
Li2 Li3 3.131(3) 11_566 ? 
Li2 Li3 3.131(3) 12_556 ? 
Li2 Li3 3.131(3) 2_566 ? 
Li2 Li3 3.131(3) 1_556 ? 
Li3 Li1 2.36(2) 7 ? 
Li3 S2 2.487(9) 7 ? 
Li3 S2 2.487(9) . ? 
Li3 S1 2.543(14) 6 ? 
Li3 S1 2.543(14) 3_554 ? 
Li3 P2 3.094(18) 3_554 ? 
Li3 Li2 3.131(3) 1_554 ? 
Li3 Li2 3.131(3) 7_556 ? 
Li4 S1 2.554(15) . ? 
Li4 S1 2.554(15) 2 ? 
Li4 S3 2.649(4) 7_456 ? 
Li4 S3 2.649(4) 8_656 ? 
Li4 Li1 2.998(19) 9 ? 
Li4 Li1 2.998(19) 10_445 ? 
Li4 Li1 2.998(19) 5_545 ? 
Li4 Li1 2.998(19) 6_455 ? 
Li4 Li1 3.324(19) 2 ? 
Li4 Li1 3.324(19) 14 ? 
Li4 Li1 3.324(19) 13 ? 
Ge1 S2 2.1390(12) 4_455 ? 
Ge1 S2 2.1390(12) 3 ? 
Ge1 S3 2.1423(11) . ? 
Ge1 S3 2.1423(11) 2_565 ? 
Ge1 Li1 2.986(17) 4_455 ? 
Ge1 Li1 2.986(17) 3 ? 
Ge1 Li1 2.986(17) 15 ? 
Ge1 Li1 2.986(17) 16_455 ? 
Ge1 Li2 3.059(12) 3_554 ? 
P2 S1 2.0172(11) 2 ? 
P2 S1 2.0172(11) 7_556 ? 
P2 S1 2.0172(11) . ? 
P2 S1 2.0172(11) 8_556 ? 
P2 Li3 3.094(19) 9 ? 
P2 Li3 3.094(19) 10_445 ? 
P2 Li3 3.094(18) 4_455 ? 
P2 Li3 3.094(18) 3_545 ? 
S1 Li1 2.434(19) 9 ? 
S1 Li1 2.434(19) 6_455 ? 
S1 Li3 2.543(14) 9 ? 
S1 Li3 2.543(14) 4_455 ? 
S1 Li2 2.733(2) 3_554 ? 
S2 P1 2.1390(12) 3_554 ? 
S2 Ge1 2.1390(12) 3_554 ? 
S2 Li3 2.487(9) 12 ? 
S2 Li1 2.51(2) 14 ? 
S2 Li2 2.582(8) 1_554 ? 
S3 Li1 2.382(17) 11_566 ? 
S3 Li1 2.382(17) 8_566 ? 
S3 Li1 2.430(17) 16_455 ? 
S3 Li1 2.430(17) 3 ? 
S3 Li4 2.649(4) 7_566 ? 
 
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 
 _geom_angle_publ_flag 
Li1 Li1 Li3 161.8(17) 9 . ? 
Li1 Li1 S3 71.8(11) 9 8_656 ? 
Li3 Li1 S3 92.4(7) . 8_656 ? 
Li1 Li1 S3 68.6(11) 9 4_454 ? 
Li3 Li1 S3 126.5(8) . 4_454 ? 
S3 Li1 S3 140.5(9) 8_656 4_454 ? 
Li1 Li1 S1 124.5(17) 9 6 ? 
Li3 Li1 S1 64.0(6) . 6 ? 
S3 Li1 S1 93.7(6) 8_656 6 ? 
S3 Li1 S1 108.5(7) 4_454 6 ? 
Li1 Li1 S2 113.4(15) 9 . ? 
Li3 Li1 S2 61.3(6) . . ? 
S3 Li1 S2 106.0(7) 8_656 . ? 
S3 Li1 S2 89.8(6) 4_454 . ? 
S1 Li1 S2 122.1(8) 6 . ? 
Li1 Li1 Ge1 94.1(13) 9 3_554 ? 
Li3 Li1 Ge1 92.4(6) . 3_554 ? 
S3 Li1 Ge1 140.2(8) 8_656 3_554 ? 
S3 Li1 Ge1 45.2(3) 4_454 3_554 ? 
S1 Li1 Ge1 123.6(7) 6 3_554 ? 
S2 Li1 Ge1 44.8(3) . 3_554 ? 
Li1 Li1 P1 94.1(13) 9 3_554 ? 
Li3 Li1 P1 92.4(6) . 3_554 ? 
S3 Li1 P1 140.2(8) 8_656 3_554 ? 
S3 Li1 P1 45.2(3) 4_454 3_554 ? 
S1 Li1 P1 123.6(7) 6 3_554 ? 
S2 Li1 P1 44.8(3) . 3_554 ? 
Ge1 Li1 P1 0.00(3) 3_554 3_554 ? 
Li1 Li1 Li4 86.5(14) 9 5 ? 
Li3 Li1 Li4 109.9(9) . 5 ? 
S3 Li1 Li4 120.7(7) 8_656 5 ? 
S3 Li1 Li4 57.3(4) 4_454 5 ? 
S1 Li1 Li4 54.9(5) 6 5 ? 
S2 Li1 Li4 133.1(7) . 5 ? 
Ge1 Li1 Li4 94.4(5) 3_554 5 ? 
P1 Li1 Li4 94.4(5) 3_554 5 ? 
Li1 Li1 Li4 64.2(12) 9 . ? 
Li3 Li1 Li4 99.1(8) . . ? 
S3 Li1 Li4 52.2(3) 8_656 . ? 
S3 Li1 Li4 108.0(7) 4_454 . ? 
S1 Li1 Li4 142.8(7) 6 . ? 
S2 Li1 Li4 65.0(5) . . ? 
Ge1 Li1 Li4 88.1(5) 3_554 . ? 
P1 Li1 Li4 88.1(5) 3_554 . ? 
Li4 Li1 Li4 150.7(7) 5 . ? 
S2 Li2 S2 87.1(4) 2_566 1_556 ? 
S2 Li2 S3 177.8(3) 2_566 2_565 ? 
S2 Li2 S3 95.13(4) 1_556 2_565 ? 
S2 Li2 S3 95.13(4) 2_566 . ? 
S2 Li2 S3 177.8(3) 1_556 . ? 
S3 Li2 S3 82.6(3) 2_565 . ? 
S2 Li2 S1 97.71(15) 2_566 4_455 ? 
S2 Li2 S1 97.71(15) 1_556 4_455 ? 
S3 Li2 S1 82.0(2) 2_565 4_455 ? 
S3 Li2 S1 82.0(2) . 4_455 ? 
S2 Li2 S1 97.71(15) 2_566 3 ? 
S2 Li2 S1 97.71(15) 1_556 3 ? 
S3 Li2 S1 82.0(2) 2_565 3 ? 
S3 Li2 S1 82.0(2) . 3 ? 
S1 Li2 S1 158.7(5) 4_455 3 ? 
S2 Li2 P1 43.54(18) 2_566 3 ? 
S2 Li2 P1 43.54(18) 1_556 3 ? 
S3 Li2 P1 138.68(17) 2_565 3 ? 
S3 Li2 P1 138.68(17) . 3 ? 
S1 Li2 P1 100.7(2) 4_455 3 ? 
S1 Li2 P1 100.7(2) 3 3 ? 
S2 Li2 Ge1 43.54(18) 2_566 3 ? 
S2 Li2 Ge1 43.54(18) 1_556 3 ? 
S3 Li2 Ge1 138.68(17) 2_565 3 ? 
S3 Li2 Ge1 138.68(17) . 3 ? 
S1 Li2 Ge1 100.7(2) 4_455 3 ? 
S1 Li2 Ge1 100.7(2) 3 3 ? 
P1 Li2 Ge1 0.0 3 3 ? 
S2 Li2 Li3 50.5(2) 2_566 11_566 ? 
S2 Li2 Li3 109.1(3) 1_556 11_566 ? 
S3 Li2 Li3 128.4(3) 2_565 11_566 ? 
S3 Li2 Li3 72.48(18) . 11_566 ? 
S1 Li2 Li3 135.3(3) 4_455 11_566 ? 
S1 Li2 Li3 50.8(3) 3 11_566 ? 
P1 Li2 Li3 77.7(2) 3 11_566 ? 
Ge1 Li2 Li3 77.7(2) 3 11_566 ? 
S2 Li2 Li3 109.1(3) 2_566 12_556 ? 
S2 Li2 Li3 50.5(2) 1_556 12_556 ? 
S3 Li2 Li3 72.48(18) 2_565 12_556 ? 
S3 Li2 Li3 128.4(3) . 12_556 ? 
S1 Li2 Li3 50.8(3) 4_455 12_556 ? 
S1 Li2 Li3 135.3(3) 3 12_556 ? 
P1 Li2 Li3 77.7(2) 3 12_556 ? 
Ge1 Li2 Li3 77.7(2) 3 12_556 ? 
Li3 Li2 Li3 155.3(4) 11_566 12_556 ? 
S2 Li2 Li3 50.5(2) 2_566 2_566 ? 
S2 Li2 Li3 109.1(3) 1_556 2_566 ? 
S3 Li2 Li3 128.4(3) 2_565 2_566 ? 
S3 Li2 Li3 72.48(18) . 2_566 ? 
S1 Li2 Li3 50.8(3) 4_455 2_566 ? 
S1 Li2 Li3 135.3(3) 3 2_566 ? 
P1 Li2 Li3 77.7(2) 3 2_566 ? 
Ge1 Li2 Li3 77.7(2) 3 2_566 ? 
Li3 Li2 Li3 86.1(7) 11_566 2_566 ? 
Li3 Li2 Li3 88.6(7) 12_556 2_566 ? 
S2 Li2 Li3 109.1(3) 2_566 1_556 ? 
S2 Li2 Li3 50.5(2) 1_556 1_556 ? 
S3 Li2 Li3 72.48(18) 2_565 1_556 ? 
S3 Li2 Li3 128.4(3) . 1_556 ? 
S1 Li2 Li3 135.3(3) 4_455 1_556 ? 
S1 Li2 Li3 50.8(3) 3 1_556 ? 
P1 Li2 Li3 77.7(2) 3 1_556 ? 
Ge1 Li2 Li3 77.7(2) 3 1_556 ? 
Li3 Li2 Li3 88.6(7) 11_566 1_556 ? 
Li3 Li2 Li3 86.1(7) 12_556 1_556 ? 
Li3 Li2 Li3 155.3(4) 2_566 1_556 ? 
Li1 Li3 Li1 170.3(12) . 7 ? 
Li1 Li3 S2 123.2(5) . 7 ? 
Li1 Li3 S2 62.4(5) 7 7 ? 
Li1 Li3 S2 62.4(5) . . ? 
Li1 Li3 S2 123.2(5) 7 . ? 
S2 Li3 S2 121.1(7) 7 . ? 
Li1 Li3 S1 59.4(5) . 6 ? 
Li1 Li3 S1 112.4(7) 7 6 ? 
S2 Li3 S1 105.50(15) 7 6 ? 
S2 Li3 S1 118.7(2) . 6 ? 
Li1 Li3 S1 112.4(7) . 3_554 ? 
Li1 Li3 S1 59.4(5) 7 3_554 ? 
S2 Li3 S1 118.7(2) 7 3_554 ? 
S2 Li3 S1 105.50(15) . 3_554 ? 
S1 Li3 S1 80.9(5) 6 3_554 ? 
Li1 Li3 P2 85.1(6) . 3_554 ? 
Li1 Li3 P2 85.1(6) 7 3_554 ? 
S2 Li3 P2 119.4(4) 7 3_554 ? 
S2 Li3 P2 119.4(4) . 3_554 ? 
S1 Li3 P2 40.5(3) 6 3_554 ? 
S1 Li3 P2 40.5(3) 3_554 3_554 ? 
Li1 Li3 Li2 100.3(5) . 1_554 ? 
Li1 Li3 Li2 79.6(5) 7 1_554 ? 
S2 Li3 Li2 127.6(4) 7 1_554 ? 
S2 Li3 Li2 53.23(17) . 1_554 ? 
S1 Li3 Li2 122.4(5) 6 1_554 ? 
S1 Li3 Li2 56.46(13) 3_554 1_554 ? 
P2 Li3 Li2 89.4(3) 3_554 1_554 ? 
Li1 Li3 Li2 79.6(5) . 7_556 ? 
Li1 Li3 Li2 100.3(5) 7 7_556 ? 
S2 Li3 Li2 53.23(17) 7 7_556 ? 
S2 Li3 Li2 127.6(4) . 7_556 ? 
S1 Li3 Li2 56.46(13) 6 7_556 ? 
S1 Li3 Li2 122.4(5) 3_554 7_556 ? 
P2 Li3 Li2 89.4(3) 3_554 7_556 ? 
Li2 Li3 Li2 178.7(7) 1_554 7_556 ? 
S1 Li4 S1 79.9(6) . 2 ? 
S1 Li4 S3 98.7(3) . 7_456 ? 
S1 Li4 S3 98.7(3) 2 7_456 ? 
S1 Li4 S3 98.7(3) . 8_656 ? 
S1 Li4 S3 98.7(3) 2 8_656 ? 
S3 Li4 S3 157.2(8) 7_456 8_656 ? 
S1 Li4 Li1 51.2(4) . 9 ? 
S1 Li4 Li1 103.1(6) 2 9 ? 
S3 Li4 Li1 137.6(3) 7_456 9 ? 
S3 Li4 Li1 50.5(3) 8_656 9 ? 
S1 Li4 Li1 103.1(6) . 10_445 ? 
S1 Li4 Li1 51.2(4) 2 10_445 ? 
S3 Li4 Li1 50.5(3) 7_456 10_445 ? 
S3 Li4 Li1 137.6(3) 8_656 10_445 ? 
Li1 Li4 Li1 149.8(10) 9 10_445 ? 
S1 Li4 Li1 103.1(6) . 5_545 ? 
S1 Li4 Li1 51.2(4) 2 5_545 ? 
S3 Li4 Li1 137.6(3) 7_456 5_545 ? 
S3 Li4 Li1 50.5(3) 8_656 5_545 ? 
Li1 Li4 Li1 83.2(7) 9 5_545 ? 
Li1 Li4 Li1 89.0(7) 10_445 5_545 ? 
S1 Li4 Li1 51.2(4) . 6_455 ? 
S1 Li4 Li1 103.1(6) 2 6_455 ? 
S3 Li4 Li1 50.5(3) 7_456 6_455 ? 
S3 Li4 Li1 137.6(3) 8_656 6_455 ? 
Li1 Li4 Li1 89.0(7) 9 6_455 ? 
Li1 Li4 Li1 83.2(7) 10_445 6_455 ? 
Li1 Li4 Li1 149.8(10) 5_545 6_455 ? 
S1 Li4 Li1 129.6(6) . 2 ? 
S1 Li4 Li1 74.6(3) 2 2 ? 
S3 Li4 Li1 45.3(3) 7_456 2 ? 
S3 Li4 Li1 127.5(5) 8_656 2 ? 
Li1 Li4 Li1 177.0(6) 9 2 ? 
Li1 Li4 Li1 29.3(7) 10_445 2 ? 
Li1 Li4 Li1 93.77(18) 5_545 2 ? 
Li1 Li4 Li1 93.47(18) 6_455 2 ? 
S1 Li4 Li1 74.6(3) . . ? 
S1 Li4 Li1 129.6(6) 2 . ? 
S3 Li4 Li1 127.5(5) 7_456 . ? 
S3 Li4 Li1 45.3(3) 8_656 . ? 
Li1 Li4 Li1 29.3(7) 9 . ? 
Li1 Li4 Li1 177.0(6) 10_445 . ? 
Li1 Li4 Li1 93.47(18) 5_545 . ? 
Li1 Li4 Li1 93.77(18) 6_455 . ? 
Li1 Li4 Li1 151.9(10) 2 . ? 
S1 Li4 Li1 74.6(3) . 14 ? 
S1 Li4 Li1 129.6(6) 2 14 ? 
S3 Li4 Li1 45.3(3) 7_456 14 ? 
S3 Li4 Li1 127.5(5) 8_656 14 ? 
Li1 Li4 Li1 93.77(18) 9 14 ? 
Li1 Li4 Li1 93.47(18) 10_445 14 ? 
Li1 Li4 Li1 177.0(6) 5_545 14 ? 
Li1 Li4 Li1 29.3(7) 6_455 14 ? 
Li1 Li4 Li1 89.2(6) 2 14 ? 
Li1 Li4 Li1 84.0(6) . 14 ? 
S1 Li4 Li1 129.6(6) . 13 ? 
S1 Li4 Li1 74.6(3) 2 13 ? 
S3 Li4 Li1 127.5(5) 7_456 13 ? 
S3 Li4 Li1 45.3(3) 8_656 13 ? 
Li1 Li4 Li1 93.47(18) 9 13 ? 
Li1 Li4 Li1 93.77(18) 10_445 13 ? 
Li1 Li4 Li1 29.3(7) 5_545 13 ? 
Li1 Li4 Li1 177.0(6) 6_455 13 ? 
Li1 Li4 Li1 84.0(6) 2 13 ? 
Li1 Li4 Li1 89.2(6) . 13 ? 
Li1 Li4 Li1 151.9(10) 14 13 ? 
S2 Ge1 S2 112.53(6) 4_455 3 ? 
S2 Ge1 S3 109.13(2) 4_455 . ? 
S2 Ge1 S3 109.13(2) 3 . ? 
S2 Ge1 S3 109.13(2) 4_455 2_565 ? 
S2 Ge1 S3 109.13(2) 3 2_565 ? 
S3 Ge1 S3 107.67(6) . 2_565 ? 
S2 Ge1 Li1 55.8(4) 4_455 4_455 ? 
S2 Ge1 Li1 123.2(4) 3 4_455 ? 
S3 Ge1 Li1 127.5(4) . 4_455 ? 
S3 Ge1 Li1 53.6(4) 2_565 4_455 ? 
S2 Ge1 Li1 123.2(4) 4_455 3 ? 
S2 Ge1 Li1 55.8(4) 3 3 ? 
S3 Ge1 Li1 53.6(4) . 3 ? 
S3 Ge1 Li1 127.5(4) 2_565 3 ? 
Li1 Ge1 Li1 178.5(8) 4_455 3 ? 
S2 Ge1 Li1 123.2(4) 4_455 15 ? 
S2 Ge1 Li1 55.8(4) 3 15 ? 
S3 Ge1 Li1 127.5(4) . 15 ? 
S3 Ge1 Li1 53.6(4) 2_565 15 ? 
Li1 Ge1 Li1 83.6(7) 4_455 15 ? 
Li1 Ge1 Li1 96.3(7) 3 15 ? 
S2 Ge1 Li1 55.8(4) 4_455 16_455 ? 
S2 Ge1 Li1 123.2(4) 3 16_455 ? 
S3 Ge1 Li1 53.6(4) . 16_455 ? 
S3 Ge1 Li1 127.5(4) 2_565 16_455 ? 
Li1 Ge1 Li1 96.3(7) 4_455 16_455 ? 
Li1 Ge1 Li1 83.6(7) 3 16_455 ? 
Li1 Ge1 Li1 178.5(8) 15 16_455 ? 
S2 Ge1 Li2 56.27(3) 4_455 3_554 ? 
S2 Ge1 Li2 56.27(3) 3 3_554 ? 
S3 Ge1 Li2 126.16(3) . 3_554 ? 
S3 Ge1 Li2 126.16(3) 2_565 3_554 ? 
Li1 Ge1 Li2 89.3(4) 4_455 3_554 ? 
Li1 Ge1 Li2 89.3(4) 3 3_554 ? 
Li1 Ge1 Li2 89.3(4) 15 3_554 ? 
Li1 Ge1 Li2 89.3(4) 16_455 3_554 ? 
S2 Ge1 Li2 123.73(3) 4_455 . ? 
S2 Ge1 Li2 123.73(3) 3 . ? 
S3 Ge1 Li2 53.84(3) . . ? 
S3 Ge1 Li2 53.84(3) 2_565 . ? 
Li1 Ge1 Li2 90.7(4) 4_455 . ? 
Li1 Ge1 Li2 90.7(4) 3 . ? 
Li1 Ge1 Li2 90.7(4) 15 . ? 
Li1 Ge1 Li2 90.7(4) 16_455 . ? 
Li2 Ge1 Li2 180.000(2) 3_554 . ? 
S1 P2 S1 109.82(3) 2 7_556 ? 
S1 P2 S1 108.77(6) 2 . ? 
S1 P2 S1 109.82(3) 7_556 . ? 
S1 P2 S1 109.82(3) 2 8_556 ? 
S1 P2 S1 108.77(6) 7_556 8_556 ? 
S1 P2 S1 109.82(3) . 8_556 ? 
S1 P2 Li3 125.089(16) 2 9 ? 
S1 P2 Li3 54.911(16) 7_556 9 ? 
S1 P2 Li3 54.911(16) . 9 ? 
S1 P2 Li3 125.089(16) 8_556 9 ? 
S1 P2 Li3 54.911(16) 2 10_445 ? 
S1 P2 Li3 125.089(16) 7_556 10_445 ? 
S1 P2 Li3 125.089(16) . 10_445 ? 
S1 P2 Li3 54.911(16) 8_556 10_445 ? 
Li3 P2 Li3 180.0(3) 9 10_445 ? 
S1 P2 Li3 125.089(16) 2 4_455 ? 
S1 P2 Li3 125.089(16) 7_556 4_455 ? 
S1 P2 Li3 54.911(16) . 4_455 ? 
S1 P2 Li3 54.911(16) 8_556 4_455 ? 
Li3 P2 Li3 90.0 9 4_455 ? 
Li3 P2 Li3 90.0 10_445 4_455 ? 
S1 P2 Li3 54.911(16) 2 3_545 ? 
S1 P2 Li3 54.911(16) 7_556 3_545 ? 
S1 P2 Li3 125.089(16) . 3_545 ? 
S1 P2 Li3 125.089(16) 8_556 3_545 ? 
Li3 P2 Li3 90.0 9 3_545 ? 
Li3 P2 Li3 90.0 10_445 3_545 ? 
Li3 P2 Li3 180.0 4_455 3_545 ? 
P2 S1 Li1 113.5(4) . 9 ? 
P2 S1 Li1 113.5(4) . 6_455 ? 
Li1 S1 Li1 119.4(10) 9 6_455 ? 
P2 S1 Li3 84.6(3) . 9 ? 
Li1 S1 Li3 56.6(5) 9 9 ? 
Li1 S1 Li3 159.2(5) 6_455 9 ? 
P2 S1 Li3 84.6(3) . 4_455 ? 
Li1 S1 Li3 159.2(5) 9 4_455 ? 
Li1 S1 Li3 56.6(5) 6_455 4_455 ? 
Li3 S1 Li3 118.71(9) 9 4_455 ? 
P2 S1 Li4 85.7(3) . . ? 
Li1 S1 Li4 73.9(5) 9 . ? 
Li1 S1 Li4 73.9(5) 6_455 . ? 
Li3 S1 Li4 119.50(6) 9 . ? 
Li3 S1 Li4 119.50(6) 4_455 . ? 
P2 S1 Li2 133.7(2) . 3_554 ? 
Li1 S1 Li2 87.0(4) 9 3_554 ? 
Li1 S1 Li2 87.0(4) 6_455 3_554 ? 
Li3 S1 Li2 72.7(2) 9 3_554 ? 
Li3 S1 Li2 72.7(2) 4_455 3_554 ? 
Li4 S1 Li2 140.6(4) . 3_554 ? 
P1 S2 Ge1 0.00(3) 3_554 3_554 ? 
P1 S2 Li3 113.9(4) 3_554 12 ? 
Ge1 S2 Li3 113.9(4) 3_554 12 ? 
P1 S2 Li3 113.9(4) 3_554 . ? 
Ge1 S2 Li3 113.9(4) 3_554 . ? 
Li3 S2 Li3 118.6(5) 12 . ? 
P1 S2 Li1 79.4(4) 3_554 . ? 
Ge1 S2 Li1 79.4(4) 3_554 . ? 
Li3 S2 Li1 165.6(5) 12 . ? 
Li3 S2 Li1 56.4(5) . . ? 
P1 S2 Li1 79.4(4) 3_554 14 ? 
Ge1 S2 Li1 79.4(4) 3_554 14 ? 
Li3 S2 Li1 56.4(5) 12 14 ? 
Li3 S2 Li1 165.6(5) . 14 ? 
Li1 S2 Li1 124.6(9) . 14 ? 
P1 S2 Li2 80.19(18) 3_554 1_554 ? 
Ge1 S2 Li2 80.19(18) 3_554 1_554 ? 
Li3 S2 Li2 76.27(18) 12 1_554 ? 
Li3 S2 Li2 76.27(18) . 1_554 ? 
Li1 S2 Li2 112.9(4) . 1_554 ? 
Li1 S2 Li2 112.9(4) 14 1_554 ? 
Ge1 S3 Li1 101.3(5) . 11_566 ? 
Ge1 S3 Li1 101.3(5) . 8_566 ? 
Li1 S3 Li1 157.3(10) 11_566 8_566 ? 
Ge1 S3 Li1 81.3(5) . 16_455 ? 
Li1 S3 Li1 146.6(2) 11_566 16_455 ? 
Li1 S3 Li1 39.5(9) 8_566 16_455 ? 
Ge1 S3 Li1 81.3(5) . 3 ? 
Li1 S3 Li1 39.5(9) 11_566 3 ? 
Li1 S3 Li1 146.6(2) 8_566 3 ? 
Li1 S3 Li1 110.0(9) 16_455 3 ? 
Ge1 S3 Li2 84.84(17) . . ? 
Li1 S3 Li2 90.8(5) 11_566 . ? 
Li1 S3 Li2 90.8(5) 8_566 . ? 
Li1 S3 Li2 122.5(4) 16_455 . ? 
Li1 S3 Li2 122.5(4) 3 . ? 
Ge1 S3 Li4 132.5(4) . 7_566 ? 
Li1 S3 Li4 82.6(5) 11_566 7_566 ? 
Li1 S3 Li4 82.6(5) 8_566 7_566 ? 
Li1 S3 Li4 72.2(5) 16_455 7_566 ? 
Li1 S3 Li4 72.2(5) 3 7_566 ? 
Li2 S3 Li4 142.7(5) . 7_566 ? 
 
_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              30.65 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    1.170 
_refine_diff_density_min   -0.532 
_refine_diff_density_rms    0.118 
