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_rt_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       298(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                    8.719(3) 
_cell_length_b                    8.719(3) 
_cell_length_c                    12.639(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      960.7(5) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     273(2) 
_cell_measurement_reflns_used     3254 
_cell_measurement_theta_min       2.838 
_cell_measurement_theta_max       30.34 
 
_exptl_crystal_size_max           200 
_exptl_crystal_size_mid           150 
_exptl_crystal_size_min           100 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.035 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              548 
_exptl_absorpt_coefficient_mu     3.036 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.2560 
_exptl_absorpt_correction_T_max   0.6214 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_radiation_probe          x-ray 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_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             10834 
_diffrn_reflns_av_R_equivalents   0.0650 
_diffrn_reflns_av_sigmaI/netI     0.0288 
_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          2.84 
_diffrn_reflns_theta_max          30.59 
_reflns_number_total              829 
_reflns_number_gt                 628 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection       'SMART32 (Bruker AXS)'
_computing_cell_refinement       'SAINT32 (Bruker AXS)'
_computing_data_reduction        'SMART32 (Bruker AXS)' 
_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)+(0.0672P)²+0.7691P] 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          829 
_refine_ls_number_parameters      51 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0616 
_refine_ls_R_factor_gt            0.0455 
_refine_ls_wR_factor_ref          0.1299 
_refine_ls_wR_factor_gt           0.1118 
_refine_ls_goodness_of_fit_ref    1.171 
_refine_ls_restrained_S_all       1.170 
_refine_ls_shift/su_max           0.000 
_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+ 0.267(3) 0.273(3) 0.194(2) 0.114(11) Uani 0.466(18) 1 d P . . 
Li2 Li+ 0.0000 0.5000 0.9454(12) 0.056(6) Uani 0.86(6) 4 d SP . . 
Li3 Li+ 0.248(2) 0.248(2) 0.0000 0.18(2) Uani 0.74(5) 2 d SP . . 
Li4 Li+ 0.0000 0.0000 0.251(2) 0.108(14) Uani 0.81(7) 4 d SP . . 
Ge1 Ge 0.0000 0.5000 0.69154(7) 0.0286(3) Uani 0.50 4 d SP . . 
P1 P 0.0000 0.5000 0.69154(7) 0.0286(3) Uani 0.50 4 d SP . . 
P2 P 0.0000 0.0000 0.5000 0.0272(4) Uani 1 8 d S . . 
S1 S 0.0000 0.18857(13) 0.40707(10) 0.0466(4) Uani 1 2 d S . . 
S2 S 0.0000 0.29557(14) 0.09727(9) 0.0399(3) Uani 1 2 d S . . 
S3 S 0.0000 0.69901(13) 0.79168(9) 0.0373(3) 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 1.51(6) 9 ? 
Li1 S3 2.40(2) 8_656 ? 
Li1 S3 2.41(2) 4_454 ? 
Li1 S1 2.42(2) 6 ? 
Li1 Li3 2.46(3) . ? 
Li1 S2 2.64(3) . ? 
Li1 Li4 2.92(3) 5 ? 
Li1 Ge1 3.06(2) 3_554 ? 
Li1 P1 3.06(2) 3_554 ? 
Li1 Li4 3.41(3) . ? 
Li2 S3 2.605(11) 2_565 ? 
Li2 S3 2.605(11) . ? 
Li2 S2 2.619(11) 2_566 ? 
Li2 S2 2.619(11) 1_556 ? 
Li2 S1 2.758(3) 4_455 ? 
Li2 S1 2.758(3) 3 ? 
Li2 P1 3.110(15) 3 ? 
Li2 Ge1 3.110(15) 3 ? 
Li2 Li3 3.159(3) 11_566 ? 
Li2 Li3 3.159(3) 12_556 ? 
Li2 Li3 3.159(3) 1_556 ? 
Li2 Li3 3.159(3) 2_566 ? 
Li3 Li1 2.46(3) 7 ? 
Li3 S2 2.519(12) 7 ? 
Li3 S2 2.519(12) . ? 
Li3 S1 2.556(19) 6 ? 
Li3 S1 2.556(19) 3_554 ? 
Li3 P2 3.11(2) 3_554 ? 
Li3 Li2 3.159(3) 1_554 ? 
Li3 Li2 3.159(3) 7_556 ? 
Li4 S1 2.57(2) . ? 
Li4 S1 2.57(2) 2 ? 
Li4 S3 2.678(5) 7_456 ? 
Li4 S3 2.678(5) 8_656 ? 
Li4 Li1 2.92(3) 9 ? 
Li4 Li1 2.92(3) 10_445 ? 
Li4 Li1 2.92(3) 5_545 ? 
Li4 Li1 2.92(3) 6_455 ? 
Li4 Li1 3.41(3) 2 ? 
Li4 Li1 3.41(3) 13 ? 
Li4 Li1 3.41(3) 14 ? 
Ge1 S2 2.1439(14) 4_455 ? 
Ge1 S2 2.1439(14) 3 ? 
Ge1 S3 2.1476(13) . ? 
Ge1 S3 2.1476(13) 2_565 ? 
Ge1 Li1 3.06(2) 4_455 ? 
Ge1 Li1 3.06(2) 3 ? 
Ge1 Li1 3.06(2) 15 ? 
Ge1 Li1 3.06(2) 16_455 ? 
Ge1 Li2 3.110(15) 3_554 ? 
P2 S1 2.0205(12) 7_556 ? 
P2 S1 2.0205(12) 2 ? 
P2 S1 2.0205(12) 8_556 ? 
P2 S1 2.0205(12) . ? 
P2 Li3 3.11(2) 10_445 ? 
P2 Li3 3.11(2) 9 ? 
P2 Li3 3.11(2) 4_455 ? 
P2 Li3 3.11(2) 3_545 ? 
S1 Li1 2.42(2) 6_455 ? 
S1 Li1 2.42(2) 9 ? 
S1 Li3 2.556(19) 9 ? 
S1 Li3 2.556(19) 4_455 ? 
S1 Li2 2.758(3) 3_554 ? 
S2 P1 2.1439(13) 3_554 ? 
S2 Ge1 2.1439(13) 3_554 ? 
S2 Li3 2.519(12) 12 ? 
S2 Li2 2.619(11) 1_554 ? 
S2 Li1 2.64(3) 14 ? 
S3 Li1 2.40(2) 11_566 ? 
S3 Li1 2.40(2) 8_566 ? 
S3 Li1 2.41(2) 16_455 ? 
S3 Li1 2.41(2) 3 ? 
S3 Li4 2.678(5) 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 S3 72.1(16) 9 8_656 ? 
Li1 Li1 S3 71.5(16) 9 4_454 ? 
S3 Li1 S3 143.5(13) 8_656 4_454 ? 
Li1 Li1 S1 135(3) 9 6 ? 
S3 Li1 S1 94.3(7) 8_656 6 ? 
S3 Li1 S1 111.3(10) 4_454 6 ? 
Li1 Li1 Li3 154(3) 9 . ? 
S3 Li1 Li3 89.8(9) 8_656 . ? 
S3 Li1 Li3 124.5(11) 4_454 . ? 
S1 Li1 Li3 63.1(8) 6 . ? 
Li1 Li1 S2 106(2) 9 . ? 
S3 Li1 S2 102.6(10) 8_656 . ? 
S3 Li1 S2 87.5(7) 4_454 . ? 
S1 Li1 S2 119.1(12) 6 . ? 
Li3 Li1 S2 59.1(8) . . ? 
Li1 Li1 Li4 95(3) 9 5 ? 
S3 Li1 Li4 124.6(11) 8_656 5 ? 
S3 Li1 Li4 59.4(6) 4_454 5 ? 
S1 Li1 Li4 56.6(7) 6 5 ? 
Li3 Li1 Li4 110.3(11) . 5 ? 
S2 Li1 Li4 132.3(9) . 5 ? 
Li1 Li1 Ge1 91.5(16) 9 3_554 ? 
S3 Li1 Ge1 137.3(11) 8_656 3_554 ? 
S3 Li1 Ge1 44.3(4) 4_454 3_554 ? 
S1 Li1 Ge1 122.9(9) 6 3_554 ? 
Li3 Li1 Ge1 89.7(9) . 3_554 ? 
S2 Li1 Ge1 43.4(4) . 3_554 ? 
Li4 Li1 Ge1 95.3(6) 5 3_554 ? 
Li1 Li1 P1 91.5(16) 9 3_554 ? 
S3 Li1 P1 137.3(11) 8_656 3_554 ? 
S3 Li1 P1 44.3(4) 4_454 3_554 ? 
S1 Li1 P1 122.9(9) 6 3_554 ? 
Li3 Li1 P1 89.7(9) . 3_554 ? 
S2 Li1 P1 43.4(4) . 3_554 ? 
Li4 Li1 P1 95.3(6) 5 3_554 ? 
Ge1 Li1 P1 0.00(3) 3_554 3_554 ? 
Li1 Li1 Li4 59(2) 9 . ? 
S3 Li1 Li4 51.4(5) 8_656 . ? 
S3 Li1 Li4 107.2(8) 4_454 . ? 
S1 Li1 Li4 141.5(9) 6 . ? 
Li3 Li1 Li4 95.8(12) . . ? 
S2 Li1 Li4 63.0(6) . . ? 
Li4 Li1 Li4 153.9(11) 5 . ? 
Ge1 Li1 Li4 86.2(6) 3_554 . ? 
P1 Li1 Li4 86.2(6) 3_554 . ? 
S3 Li2 S3 83.5(5) 2_565 . ? 
S3 Li2 S2 178.9(5) 2_565 2_566 ? 
S3 Li2 S2 95.35(4) . 2_566 ? 
S3 Li2 S2 95.35(4) 2_565 1_556 ? 
S3 Li2 S2 178.9(5) . 1_556 ? 
S2 Li2 S2 85.8(5) 2_566 1_556 ? 
S3 Li2 S1 82.5(3) 2_565 4_455 ? 
S3 Li2 S1 82.5(3) . 4_455 ? 
S2 Li2 S1 97.4(2) 2_566 4_455 ? 
S2 Li2 S1 97.4(2) 1_556 4_455 ? 
S3 Li2 S1 82.5(3) 2_565 3 ? 
S3 Li2 S1 82.5(3) . 3 ? 
S2 Li2 S1 97.4(2) 2_566 3 ? 
S2 Li2 S1 97.4(2) 1_556 3 ? 
S1 Li2 S1 159.7(6) 4_455 3 ? 
S3 Li2 P1 138.2(2) 2_565 3 ? 
S3 Li2 P1 138.2(2) . 3 ? 
S2 Li2 P1 42.9(2) 2_566 3 ? 
S2 Li2 P1 42.9(2) 1_556 3 ? 
S1 Li2 P1 100.1(3) 4_455 3 ? 
S1 Li2 P1 100.1(3) 3 3 ? 
S3 Li2 Ge1 138.2(2) 2_565 3 ? 
S3 Li2 Ge1 138.2(2) . 3 ? 
S2 Li2 Ge1 42.9(2) 2_566 3 ? 
S2 Li2 Ge1 42.9(2) 1_556 3 ? 
S1 Li2 Ge1 100.1(3) 4_455 3 ? 
S1 Li2 Ge1 100.1(3) 3 3 ? 
P1 Li2 Ge1 0.0 3 3 ? 
S3 Li2 Li3 128.8(4) 2_565 11_566 ? 
S3 Li2 Li3 72.5(2) . 11_566 ? 
S2 Li2 Li3 50.7(3) 2_566 11_566 ? 
S2 Li2 Li3 108.3(5) 1_556 11_566 ? 
S1 Li2 Li3 135.3(5) 4_455 11_566 ? 
S1 Li2 Li3 50.6(4) 3 11_566 ? 
P1 Li2 Li3 77.4(3) 3 11_566 ? 
Ge1 Li2 Li3 77.4(3) 3 11_566 ? 
S3 Li2 Li3 72.5(2) 2_565 12_556 ? 
S3 Li2 Li3 128.8(4) . 12_556 ? 
S2 Li2 Li3 108.3(5) 2_566 12_556 ? 
S2 Li2 Li3 50.7(3) 1_556 12_556 ? 
S1 Li2 Li3 50.6(4) 4_455 12_556 ? 
S1 Li2 Li3 135.3(5) 3 12_556 ? 
P1 Li2 Li3 77.4(3) 3 12_556 ? 
Ge1 Li2 Li3 77.4(3) 3 12_556 ? 
Li3 Li2 Li3 154.8(5) 11_566 12_556 ? 
S3 Li2 Li3 72.5(2) 2_565 1_556 ? 
S3 Li2 Li3 128.8(4) . 1_556 ? 
S2 Li2 Li3 108.3(5) 2_566 1_556 ? 
S2 Li2 Li3 50.7(3) 1_556 1_556 ? 
S1 Li2 Li3 135.3(5) 4_455 1_556 ? 
S1 Li2 Li3 50.6(4) 3 1_556 ? 
P1 Li2 Li3 77.4(3) 3 1_556 ? 
Ge1 Li2 Li3 77.4(3) 3 1_556 ? 
Li3 Li2 Li3 88.3(9) 11_566 1_556 ? 
Li3 Li2 Li3 86.2(9) 12_556 1_556 ? 
S3 Li2 Li3 128.8(4) 2_565 2_566 ? 
S3 Li2 Li3 72.5(2) . 2_566 ? 
S2 Li2 Li3 50.7(3) 2_566 2_566 ? 
S2 Li2 Li3 108.3(5) 1_556 2_566 ? 
S1 Li2 Li3 50.6(4) 4_455 2_566 ? 
S1 Li2 Li3 135.3(5) 3 2_566 ? 
P1 Li2 Li3 77.4(3) 3 2_566 ? 
Ge1 Li2 Li3 77.4(3) 3 2_566 ? 
Li3 Li2 Li3 86.2(9) 11_566 2_566 ? 
Li3 Li2 Li3 88.3(9) 12_556 2_566 ? 
Li3 Li2 Li3 154.8(5) 1_556 2_566 ? 
Li1 Li3 Li1 167.1(16) . 7 ? 
Li1 Li3 S2 123.3(6) . 7 ? 
Li1 Li3 S2 63.9(6) 7 7 ? 
Li1 Li3 S2 63.9(6) . . ? 
Li1 Li3 S2 123.3(6) 7 . ? 
S2 Li3 S2 121.5(10) 7 . ? 
Li1 Li3 S1 57.6(7) . 6 ? 
Li1 Li3 S1 111.4(9) 7 6 ? 
S2 Li3 S1 105.5(2) 7 6 ? 
S2 Li3 S1 118.5(3) . 6 ? 
Li1 Li3 S1 111.4(9) . 3_554 ? 
Li1 Li3 S1 57.6(7) 7 3_554 ? 
S2 Li3 S1 118.5(3) 7 3_554 ? 
S2 Li3 S1 105.5(2) . 3_554 ? 
S1 Li3 S1 80.6(7) 6 3_554 ? 
Li1 Li3 P2 83.6(8) . 3_554 ? 
Li1 Li3 P2 83.6(8) 7 3_554 ? 
S2 Li3 P2 119.2(5) 7 3_554 ? 
S2 Li3 P2 119.2(5) . 3_554 ? 
S1 Li3 P2 40.3(4) 6 3_554 ? 
S1 Li3 P2 40.3(4) 3_554 3_554 ? 
Li1 Li3 Li2 101.7(6) . 1_554 ? 
Li1 Li3 Li2 78.2(6) 7 1_554 ? 
S2 Li3 Li2 127.1(5) 7 1_554 ? 
S2 Li3 Li2 53.5(2) . 1_554 ? 
S1 Li3 Li2 122.5(7) 6 1_554 ? 
S1 Li3 Li2 56.54(18) 3_554 1_554 ? 
P2 Li3 Li2 89.5(4) 3_554 1_554 ? 
Li1 Li3 Li2 78.2(6) . 7_556 ? 
Li1 Li3 Li2 101.7(6) 7 7_556 ? 
S2 Li3 Li2 53.5(2) 7 7_556 ? 
S2 Li3 Li2 127.1(5) . 7_556 ? 
S1 Li3 Li2 56.54(18) 6 7_556 ? 
S1 Li3 Li2 122.5(7) 3_554 7_556 ? 
P2 Li3 Li2 89.5(4) 3_554 7_556 ? 
Li2 Li3 Li2 178.9(9) 1_554 7_556 ? 
S1 Li4 S1 79.5(8) . 2 ? 
S1 Li4 S3 98.8(4) . 7_456 ? 
S1 Li4 S3 98.8(4) 2 7_456 ? 
S1 Li4 S3 98.8(4) . 8_656 ? 
S1 Li4 S3 98.8(4) 2 8_656 ? 
S3 Li4 S3 156.9(11) 7_456 8_656 ? 
S1 Li4 Li1 51.8(5) . 9 ? 
S1 Li4 Li1 104.4(9) 2 9 ? 
S3 Li4 Li1 136.8(4) 7_456 9 ? 
S3 Li4 Li1 50.8(4) 8_656 9 ? 
S1 Li4 Li1 104.4(9) . 10_445 ? 
S1 Li4 Li1 51.8(5) 2 10_445 ? 
S3 Li4 Li1 50.8(4) 7_456 10_445 ? 
S3 Li4 Li1 136.8(4) 8_656 10_445 ? 
Li1 Li4 Li1 152.2(15) 9 10_445 ? 
S1 Li4 Li1 104.4(9) . 5_545 ? 
S1 Li4 Li1 51.8(5) 2 5_545 ? 
S3 Li4 Li1 136.8(4) 7_456 5_545 ? 
S3 Li4 Li1 50.8(4) 8_656 5_545 ? 
Li1 Li4 Li1 85.4(10) 9 5_545 ? 
Li1 Li4 Li1 88.0(8) 10_445 5_545 ? 
S1 Li4 Li1 51.8(5) . 6_455 ? 
S1 Li4 Li1 104.4(9) 2 6_455 ? 
S3 Li4 Li1 50.8(4) 7_456 6_455 ? 
S3 Li4 Li1 136.8(4) 8_656 6_455 ? 
Li1 Li4 Li1 88.0(8) 9 6_455 ? 
Li1 Li4 Li1 85.4(10) 10_445 6_455 ? 
Li1 Li4 Li1 152.2(15) 5_545 6_455 ? 
S1 Li4 Li1 127.5(8) . 2 ? 
S1 Li4 Li1 73.5(5) 2 2 ? 
S3 Li4 Li1 44.6(4) 7_456 2 ? 
S3 Li4 Li1 128.9(6) 8_656 2 ? 
Li1 Li4 Li1 177.9(9) 9 2 ? 
Li1 Li4 Li1 26.1(11) 10_445 2 ? 
Li1 Li4 Li1 93.0(3) 5_545 2 ? 
Li1 Li4 Li1 92.8(2) 6_455 2 ? 
S1 Li4 Li1 73.5(5) . . ? 
S1 Li4 Li1 127.5(8) 2 . ? 
S3 Li4 Li1 128.9(6) 7_456 . ? 
S3 Li4 Li1 44.6(4) 8_656 . ? 
Li1 Li4 Li1 26.1(11) 9 . ? 
Li1 Li4 Li1 177.9(9) 10_445 . ? 
Li1 Li4 Li1 92.8(2) 5_545 . ? 
Li1 Li4 Li1 93.0(3) 6_455 . ? 
Li1 Li4 Li1 155.6(14) 2 . ? 
S1 Li4 Li1 127.5(8) . 13 ? 
S1 Li4 Li1 73.5(5) 2 13 ? 
S3 Li4 Li1 128.9(6) 7_456 13 ? 
S3 Li4 Li1 44.6(4) 8_656 13 ? 
Li1 Li4 Li1 92.8(2) 9 13 ? 
Li1 Li4 Li1 93.0(3) 10_445 13 ? 
Li1 Li4 Li1 26.1(11) 5_545 13 ? 
Li1 Li4 Li1 177.9(9) 6_455 13 ? 
Li1 Li4 Li1 86.3(8) 2 13 ? 
Li1 Li4 Li1 88.5(7) . 13 ? 
S1 Li4 Li1 73.5(5) . 14 ? 
S1 Li4 Li1 127.5(8) 2 14 ? 
S3 Li4 Li1 44.6(4) 7_456 14 ? 
S3 Li4 Li1 128.9(6) 8_656 14 ? 
Li1 Li4 Li1 93.0(3) 9 14 ? 
Li1 Li4 Li1 92.8(2) 10_445 14 ? 
Li1 Li4 Li1 177.9(9) 5_545 14 ? 
Li1 Li4 Li1 26.1(11) 6_455 14 ? 
Li1 Li4 Li1 88.5(7) 2 14 ? 
Li1 Li4 Li1 86.3(8) . 14 ? 
Li1 Li4 Li1 155.6(14) 13 14 ? 
S2 Ge1 S2 112.48(8) 4_455 3 ? 
S2 Ge1 S3 109.12(3) 4_455 . ? 
S2 Ge1 S3 109.12(3) 3 . ? 
S2 Ge1 S3 109.12(3) 4_455 2_565 ? 
S2 Ge1 S3 109.12(3) 3 2_565 ? 
S3 Ge1 S3 107.79(7) . 2_565 ? 
S2 Ge1 Li1 57.8(6) 4_455 4_455 ? 
S2 Ge1 Li1 122.9(5) 3 4_455 ? 
S3 Ge1 Li1 127.6(5) . 4_455 ? 
S3 Ge1 Li1 51.6(6) 2_565 4_455 ? 
S2 Ge1 Li1 122.9(5) 4_455 3 ? 
S2 Ge1 Li1 57.8(6) 3 3 ? 
S3 Ge1 Li1 51.6(6) . 3 ? 
S3 Ge1 Li1 127.6(5) 2_565 3 ? 
Li1 Ge1 Li1 178.9(11) 4_455 3 ? 
S2 Ge1 Li1 122.9(5) 4_455 15 ? 
S2 Ge1 Li1 57.8(6) 3 15 ? 
S3 Ge1 Li1 127.6(5) . 15 ? 
S3 Ge1 Li1 51.6(6) 2_565 15 ? 
Li1 Ge1 Li1 80.7(10) 4_455 15 ? 
Li1 Ge1 Li1 99.2(10) 3 15 ? 
S2 Ge1 Li1 57.8(6) 4_455 16_455 ? 
S2 Ge1 Li1 122.9(5) 3 16_455 ? 
S3 Ge1 Li1 51.6(6) . 16_455 ? 
S3 Ge1 Li1 127.6(5) 2_565 16_455 ? 
Li1 Ge1 Li1 99.2(10) 4_455 16_455 ? 
Li1 Ge1 Li1 80.7(10) 3 16_455 ? 
Li1 Ge1 Li1 178.9(11) 15 16_455 ? 
S2 Ge1 Li2 56.24(4) 4_455 3_554 ? 
S2 Ge1 Li2 56.24(4) 3 3_554 ? 
S3 Ge1 Li2 126.11(4) . 3_554 ? 
S3 Ge1 Li2 126.11(4) 2_565 3_554 ? 
Li1 Ge1 Li2 90.5(6) 4_455 3_554 ? 
Li1 Ge1 Li2 90.5(6) 3 3_554 ? 
Li1 Ge1 Li2 90.5(6) 15 3_554 ? 
Li1 Ge1 Li2 90.5(6) 16_455 3_554 ? 
S2 Ge1 Li2 123.76(4) 4_455 . ? 
S2 Ge1 Li2 123.76(4) 3 . ? 
S3 Ge1 Li2 53.89(4) . . ? 
S3 Ge1 Li2 53.89(4) 2_565 . ? 
Li1 Ge1 Li2 89.5(6) 4_455 . ? 
Li1 Ge1 Li2 89.5(6) 3 . ? 
Li1 Ge1 Li2 89.5(6) 15 . ? 
Li1 Ge1 Li2 89.5(6) 16_455 . ? 
Li2 Ge1 Li2 180.000(3) 3_554 . ? 
S1 P2 S1 109.75(4) 7_556 2 ? 
S1 P2 S1 108.91(7) 7_556 8_556 ? 
S1 P2 S1 109.75(4) 2 8_556 ? 
S1 P2 S1 109.75(4) 7_556 . ? 
S1 P2 S1 108.91(7) 2 . ? 
S1 P2 S1 109.75(4) 8_556 . ? 
S1 P2 Li3 125.125(19) 7_556 10_445 ? 
S1 P2 Li3 54.875(19) 2 10_445 ? 
S1 P2 Li3 54.875(19) 8_556 10_445 ? 
S1 P2 Li3 125.125(19) . 10_445 ? 
S1 P2 Li3 54.875(19) 7_556 9 ? 
S1 P2 Li3 125.125(19) 2 9 ? 
S1 P2 Li3 125.125(19) 8_556 9 ? 
S1 P2 Li3 54.875(19) . 9 ? 
Li3 P2 Li3 180.0(5) 10_445 9 ? 
S1 P2 Li3 125.125(19) 7_556 4_455 ? 
S1 P2 Li3 125.125(19) 2 4_455 ? 
S1 P2 Li3 54.875(19) 8_556 4_455 ? 
S1 P2 Li3 54.875(19) . 4_455 ? 
Li3 P2 Li3 90.0 10_445 4_455 ? 
Li3 P2 Li3 90.0 9 4_455 ? 
S1 P2 Li3 54.875(19) 7_556 3_545 ? 
S1 P2 Li3 54.875(19) 2 3_545 ? 
S1 P2 Li3 125.125(19) 8_556 3_545 ? 
S1 P2 Li3 125.125(19) . 3_545 ? 
Li3 P2 Li3 90.0 10_445 3_545 ? 
Li3 P2 Li3 90.0 9 3_545 ? 
Li3 P2 Li3 180.0 4_455 3_545 ? 
P2 S1 Li1 114.8(6) . 6_455 ? 
P2 S1 Li1 114.8(6) . 9 ? 
Li1 S1 Li1 114.0(15) 6_455 9 ? 
P2 S1 Li3 84.8(4) . 9 ? 
Li1 S1 Li3 159.0(6) 6_455 9 ? 
Li1 S1 Li3 59.3(8) 9 9 ? 
P2 S1 Li3 84.8(4) . 4_455 ? 
Li1 S1 Li3 59.3(8) 6_455 4_455 ? 
Li1 S1 Li3 159.0(6) 9 4_455 ? 
Li3 S1 Li3 118.86(12) 9 4_455 ? 
P2 S1 Li4 85.8(4) . . ? 
Li1 S1 Li4 71.6(7) 6_455 . ? 
Li1 S1 Li4 71.6(7) 9 . ? 
Li3 S1 Li4 119.51(8) 9 . ? 
Li3 S1 Li4 119.51(8) 4_455 . ? 
P2 S1 Li2 134.3(3) . 3_554 ? 
Li1 S1 Li2 87.4(6) 6_455 3_554 ? 
Li1 S1 Li2 87.4(6) 9 3_554 ? 
Li3 S1 Li2 72.8(3) 9 3_554 ? 
Li3 S1 Li2 72.8(3) 4_455 3_554 ? 
Li4 S1 Li2 139.9(5) . 3_554 ? 
P1 S2 Ge1 0.00(4) 3_554 3_554 ? 
P1 S2 Li3 114.2(5) 3_554 12 ? 
Ge1 S2 Li3 114.2(5) 3_554 12 ? 
P1 S2 Li3 114.2(5) 3_554 . ? 
Ge1 S2 Li3 114.2(5) 3_554 . ? 
Li3 S2 Li3 117.9(6) 12 . ? 
P1 S2 Li2 80.9(2) 3_554 1_554 ? 
Ge1 S2 Li2 80.9(2) 3_554 1_554 ? 
Li3 S2 Li2 75.8(2) 12 1_554 ? 
Li3 S2 Li2 75.8(2) . 1_554 ? 
P1 S2 Li1 78.8(5) 3_554 . ? 
Ge1 S2 Li1 78.8(5) 3_554 . ? 
Li3 S2 Li1 166.0(7) 12 . ? 
Li3 S2 Li1 57.0(6) . . ? 
Li2 S2 Li1 113.0(6) 1_554 . ? 
P1 S2 Li1 78.8(5) 3_554 14 ? 
Ge1 S2 Li1 78.8(5) 3_554 14 ? 
Li3 S2 Li1 57.0(6) 12 14 ? 
Li3 S2 Li1 166.0(7) . 14 ? 
Li2 S2 Li1 113.0(6) 1_554 14 ? 
Li1 S2 Li1 124.1(11) . 14 ? 
Ge1 S3 Li1 98.3(8) . 11_566 ? 
Ge1 S3 Li1 98.3(8) . 8_566 ? 
Li1 S3 Li1 163.4(15) 11_566 8_566 ? 
Ge1 S3 Li1 84.1(8) . 16_455 ? 
Li1 S3 Li1 145.3(3) 11_566 16_455 ? 
Li1 S3 Li1 36.5(13) 8_566 16_455 ? 
Ge1 S3 Li1 84.1(8) . 3 ? 
Li1 S3 Li1 36.5(13) 11_566 3 ? 
Li1 S3 Li1 145.3(3) 8_566 3 ? 
Li1 S3 Li1 110.6(12) 16_455 3 ? 
Ge1 S3 Li2 84.3(2) . . ? 
Li1 S3 Li2 91.4(6) 11_566 . ? 
Li1 S3 Li2 91.4(6) 8_566 . ? 
Li1 S3 Li2 123.2(6) 16_455 . ? 
Li1 S3 Li2 123.2(6) 3 . ? 
Ge1 S3 Li4 132.4(5) . 7_566 ? 
Li1 S3 Li4 84.0(6) 11_566 7_566 ? 
Li1 S3 Li4 84.0(6) 8_566 7_566 ? 
Li1 S3 Li4 69.8(7) 16_455 7_566 ? 
Li1 S3 Li4 69.8(7) 3 7_566 ? 
Li2 S3 Li4 143.3(6) . 7_566 ? 
 
_diffrn_measured_fraction_theta_max    0.996 
_diffrn_reflns_theta_full              30.59 
_diffrn_measured_fraction_theta_full   0.996 
_refine_diff_density_max    1.766 
_refine_diff_density_min   -0.744 
_refine_diff_density_rms    0.130 
