data_Li18GePS12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.86
_cell_length_b   9.87
_cell_length_c   11.82
_cell_angle_alpha   88.19
_cell_angle_beta   82.89
_cell_angle_gamma   87.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li18GePS12
_chemical_formula_sum   'Li36 Ge2 P2 S24'
_cell_volume   1139.1
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.11  0.88  0.5  1.0
  Li  Li1  1  0.34  0.24  0.81  1.0
  Li  Li2  1  0.79  0.75  0.36  1.0
  Li  Li3  1  0.39  0.54  0.98  1.0
  Li  Li4  1  0.16  0.41  0.52  1.0
  Li  Li5  1  0.84  0.54  0.1  1.0
  Li  Li6  1  0.36  0.99  0.66  1.0
  Li  Li7  1  0.17  0.67  0.55  1.0
  Li  Li8  1  0.23  0.73  0.78  1.0
  Li  Li9  1  0.44  0.25  0.78  1.0
  Li  Li10  1  0.98  0.58  0.3  1.0
  Li  Li11  1  0.71  0.48  0.82  1.0
  Li  Li12  1  0.19  0.49  0.36  1.0
  Li  Li13  1  0.85  0.41  0.18  1.0
  Li  Li14  1  0.06  0.78  0.5  1.0
  Li  Li15  1  0.35  0.77  0.18  1.0
  Li  Li16  1  0.61  0.89  0.52  1.0
  Li  Li17  1  0.48  0.12  0.69  1.0
  Li  Li18  1  0.63  0.77  0.41  1.0
  Li  Li19  1  0.56  0.7  0.8  1.0
  Li  Li20  1  0.65  0.09  0.15  1.0
  Li  Li21  1  0.31  0.33  0.23  1.0
  Li  Li22  1  0.3  0.52  0.11  1.0
  Li  Li23  1  0.24  0.47  0.11  1.0
  Li  Li24  1  0.16  0.04  0.09  1.0
  Li  Li25  1  0.72  0.49  0.7  1.0
  Li  Li26  1  0.43  0.98  0.94  1.0
  Li  Li27  1  0.6  0.92  0.83  1.0
  Li  Li28  1  0.52  0.64  0.54  1.0
  Li  Li29  1  0.83  0.72  0.09  1.0
  Li  Li30  1  0.95  0.11  0.97  1.0
  Li  Li31  1  0.84  0.7  0.47  1.0
  Li  Li32  1  0.49  0.63  0.08  1.0
  Li  Li33  1  0.13  0.66  0.95  1.0
  Li  Li34  1  0.51  0.64  0.49  1.0
  Li  Li35  1  1.0  0.12  0.2  1.0
  Ge  Ge40  1  0.6  0.55  0.06  1.0
  Ge  Ge41  1  0.85  0.94  0.29  1.0
  P  P42  1  0.24  0.2  0.54  1.0
  P  P43  1  0.87  0.31  0.11  1.0
  S  S36  1  0.64  0.44  0.88  1.0
  S  S37  1  0.28  0.96  0.16  1.0
  S  S38  1  0.31  0.96  0.12  1.0
  S  S39  1  0.44  0.78  0.47  1.0
  S  S44  1  0.9  0.29  0.58  1.0
  S  S45  1  0.63  0.08  0.43  1.0
  S  S46  1  0.42  0.04  0.47  1.0
  S  S47  1  0.99  0.16  0.47  1.0
  S  S48  1  0.04  0.96  0.73  1.0
  S  S49  1  0.7  0.29  0.29  1.0
  S  S50  1  0.04  0.56  0.52  1.0
  S  S51  1  0.15  0.06  0.43  1.0
  S  S52  1  0.77  0.3  0.16  1.0
  S  S53  1  0.25  0.45  0.91  1.0
  S  S54  1  0.15  0.06  0.52  1.0
  S  S55  1  0.15  0.71  0.15  1.0
  S  S56  1  0.22  0.98  0.24  1.0
  S  S57  1  0.9  0.24  0.5  1.0
  S  S58  1  0.68  0.25  0.37  1.0
  S  S59  1  0.41  0.27  0.1  1.0
  S  S60  1  0.62  0.41  0.31  1.0
  S  S61  1  0.95  0.48  0.33  1.0
  S  S62  1  0.31  0.15  0.93  1.0
  S  S63  1  0.56  0.01  0.02  1.0

data_Li18GePS12
_symmetry_space_group_name_H-M   P1
_cell_length_a   9.86
_cell_length_b   9.87
_cell_length_c   11.82
_cell_angle_alpha   88.19
_cell_angle_beta   82.89
_cell_angle_gamma   87.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li18GePS12
_chemical_formula_sum   'Li36 Ge2 P2 S24'
_cell_volume   1139.1
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.06  0.78  0.5  1.0
  Li  Li1  1  0.11  0.88  0.5  1.0
  Li  Li2  1  0.13  0.66  0.95  1.0
  Li  Li3  1  0.16  0.41  0.52  1.0
  Li  Li4  1  0.16  0.04  0.09  1.0
  Li  Li5  1  0.17  0.67  0.55  1.0
  Li  Li6  1  0.19  0.49  0.36  1.0
  Li  Li7  1  0.23  0.73  0.78  1.0
  Li  Li8  1  0.24  0.47  0.11  1.0
  Li  Li9  1  0.3  0.52  0.11  1.0
  Li  Li10  1  0.31  0.33  0.23  1.0
  Li  Li11  1  0.34  0.24  0.81  1.0
  Li  Li12  1  0.35  0.77  0.18  1.0
  Li  Li13  1  0.36  0.99  0.66  1.0
  Li  Li14  1  0.39  0.54  0.98  1.0
  Li  Li15  1  0.43  0.98  0.94  1.0
  Li  Li16  1  0.44  0.25  0.78  1.0
  Li  Li17  1  0.48  0.12  0.69  1.0
  Li  Li18  1  0.49  0.63  0.08  1.0
  Li  Li19  1  0.51  0.64  0.49  1.0
  Li  Li20  1  0.52  0.64  0.54  1.0
  Li  Li21  1  0.56  0.7  0.8  1.0
  Li  Li22  1  0.6  0.92  0.83  1.0
  Li  Li23  1  0.61  0.89  0.52  1.0
  Li  Li24  1  0.63  0.77  0.41  1.0
  Li  Li25  1  0.65  0.09  0.15  1.0
  Li  Li26  1  0.71  0.48  0.82  1.0
  Li  Li27  1  0.72  0.49  0.7  1.0
  Li  Li28  1  0.79  0.75  0.36  1.0
  Li  Li29  1  0.83  0.72  0.09  1.0
  Li  Li30  1  0.84  0.54  0.1  1.0
  Li  Li31  1  0.84  0.7  0.47  1.0
  Li  Li32  1  0.85  0.41  0.18  1.0
  Li  Li33  1  0.95  0.11  0.97  1.0
  Li  Li34  1  0.98  0.58  0.3  1.0
  Li  Li35  1  1.0  0.12  0.2  1.0
  Ge  Ge36  1  0.6  0.55  0.06  1.0
  Ge  Ge37  1  0.85  0.94  0.29  1.0
  P  P38  1  0.24  0.2  0.54  1.0
  P  P39  1  0.87  0.31  0.11  1.0
  S  S40  1  0.04  0.96  0.73  1.0
  S  S41  1  0.04  0.56  0.52  1.0
  S  S42  1  0.15  0.71  0.15  1.0
  S  S43  1  0.15  0.06  0.43  1.0
  S  S44  1  0.15  0.06  0.52  1.0
  S  S45  1  0.22  0.98  0.24  1.0
  S  S46  1  0.25  0.45  0.91  1.0
  S  S47  1  0.28  0.96  0.16  1.0
  S  S48  1  0.31  0.96  0.12  1.0
  S  S49  1  0.31  0.15  0.93  1.0
  S  S50  1  0.41  0.27  0.1  1.0
  S  S51  1  0.42  0.04  0.47  1.0
  S  S52  1  0.44  0.78  0.47  1.0
  S  S53  1  0.56  0.01  0.02  1.0
  S  S54  1  0.62  0.41  0.31  1.0
  S  S55  1  0.63  0.08  0.43  1.0
  S  S56  1  0.64  0.44  0.88  1.0
  S  S57  1  0.68  0.25  0.37  1.0
  S  S58  1  0.7  0.29  0.29  1.0
  S  S59  1  0.77  0.3  0.16  1.0
  S  S60  1  0.9  0.24  0.5  1.0
  S  S61  1  0.9  0.29  0.58  1.0
  S  S62  1  0.95  0.48  0.33  1.0
  S  S63  1  0.99  0.16  0.47  1.0

Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Ge Ge P P S S S S S S S S S S S S S S S S S S S S S S S S
Li18GePS12 crystallizes in the triclinic P1 space group. There are thirty-six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one Li(15), one S(12), one S(15), and one S(9) atom. The Li(1)-Li(15) bond length is 1.14 Å. The Li(1)-S(12) bond length is 2.01 Å. The Li(1)-S(15) bond length is 1.87 Å. The Li(1)-S(9) bond length is 2.84 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Li(10), one S(14), and one S(23) atom. The Li(2)-Li(10) bond length is 1.02 Å. The Li(2)-S(14) bond length is 2.50 Å. The Li(2)-S(23) bond length is 1.57 Å. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one Li(19), one Li(32), and one Ge(2) atom. The Li(3)-Li(19) bond length is 1.63 Å. The Li(3)-Li(32) bond length is 1.52 Å. The Li(3)-Ge(2) bond length is 2.08 Å. In the fourth Li site, Li(4) is bonded in a distorted single-bond geometry to one Li(20) and one S(14) atom. The Li(4)-Li(20) bond length is 3.01 Å. The Li(4)-S(14) bond length is 1.95 Å. In the fifth Li site, Li(5) is bonded in a 2-coordinate geometry to one P(1), one S(11), and one S(5) atom. The Li(5)-P(1) bond length is 2.17 Å. The Li(5)-S(11) bond length is 1.84 Å. The Li(5)-S(5) bond length is 2.86 Å. In the sixth Li site, Li(6) is bonded in a 3-coordinate geometry to one Li(14), one Li(30), and one Ge(1) atom. The Li(6)-Li(14) bond length is 1.56 Å. The Li(6)-Li(30) bond length is 1.75 Å. The Li(6)-Ge(1) bond length is 2.45 Å. In the seventh Li site, Li(7) is bonded in a 1-coordinate geometry to one Li(18) and one S(7) atom. The Li(7)-Li(18) bond length is 1.87 Å. The Li(7)-S(7) bond length is 2.36 Å. In the eighth Li site, Li(8) is bonded in a distorted single-bond geometry to one Li(15) and one S(11) atom. The Li(8)-Li(15) bond length is 1.66 Å. The Li(8)-S(11) bond length is 1.84 Å. In the ninth Li site, Li(9) is bonded in a 2-coordinate geometry to one Li(20), one Li(34), and one S(9) atom. The Li(9)-Li(20) bond length is 3.29 Å. The Li(9)-Li(34) bond length is 2.24 Å. The Li(9)-S(9) bond length is 3.01 Å. In the tenth Li site, Li(10) is bonded in a distorted single-bond geometry to one Li(18) and one Li(2) atom. The Li(10)-Li(18) bond length is 1.73 Å. In the eleventh Li site, Li(11) is bonded in a single-bond geometry to one S(16) and one S(22) atom. The Li(11)-S(16) bond length is 2.61 Å. The Li(11)-S(22) bond length is 1.12 Å. In the twelfth Li site, Li(12) is bonded in a single-bond geometry to one Li(20), one Li(26), and one S(1) atom. The Li(12)-Li(20) bond length is 2.57 Å. The Li(12)-Li(26) bond length is 1.34 Å. The Li(12)-S(1) bond length is 1.05 Å. In the thirteenth Li site, Li(13) is bonded in a 2-coordinate geometry to one S(11) and one S(22) atom. The Li(13)-S(11) bond length is 2.35 Å. The Li(13)-S(22) bond length is 2.38 Å. In the fourteenth Li site, Li(14) is bonded in a 2-coordinate geometry to one Li(6), one P(2), one S(10), and one S(13) atom. The Li(14)-P(2) bond length is 1.27 Å. The Li(14)-S(10) bond length is 2.28 Å. The Li(14)-S(13) bond length is 1.45 Å. In the fifteenth Li site, Li(15) is bonded in a 3-coordinate geometry to one Li(1), one Li(8), and one S(11) atom. The Li(15)-S(11) bond length is 2.18 Å. In the sixteenth Li site, Li(16) is bonded in a 3-coordinate geometry to one S(16), one S(17), one S(2), and one S(3) atom. The Li(16)-S(16) bond length is 2.19 Å. The Li(16)-S(17) bond length is 2.45 Å. The Li(16)-S(2) bond length is 1.97 Å. The Li(16)-S(3) bond length is 1.98 Å. In the seventeenth Li site, Li(17) is bonded in a 4-coordinate geometry to one Li(19), one S(4), one S(6), and one S(7) atom. The Li(17)-Li(19) bond length is 1.76 Å. The Li(17)-S(4) bond length is 2.28 Å. The Li(17)-S(6) bond length is 2.07 Å. The Li(17)-S(7) bond length is 2.48 Å. In the eighteenth Li site, Li(18) is bonded in a distorted bent 120 degrees geometry to one Li(10), one Li(28), and one Li(7) atom. The Li(18)-Li(28) bond length is 2.79 Å. In the nineteenth Li site, Li(19) is bonded in a 1-coordinate geometry to one Li(17), one Li(3), and one S(4) atom. The Li(19)-S(4) bond length is 1.93 Å. In the twentieth Li site, Li(20) is bonded in a 7-coordinate geometry to one Li(12), one Li(26), one Li(28), one Li(29), one Li(4), one Li(9), and one S(1) atom. The Li(20)-Li(26) bond length is 2.77 Å. The Li(20)-Li(28) bond length is 2.26 Å. The Li(20)-Li(29) bond length is 3.21 Å. The Li(20)-S(1) bond length is 2.84 Å. In the twenty-first Li site, Li(21) is bonded in a 5-coordinate geometry to one Ge(2), one S(10), one S(13), one S(20), and one S(24) atom. The Li(21)-Ge(2) bond length is 2.98 Å. The Li(21)-S(10) bond length is 2.60 Å. The Li(21)-S(13) bond length is 2.40 Å. The Li(21)-S(20) bond length is 3.01 Å. The Li(21)-S(24) bond length is 2.16 Å. In the twenty-second Li site, Li(22) is bonded in a single-bond geometry to one S(20) atom. The Li(22)-S(20) bond length is 1.86 Å. In the twenty-third Li site, Li(23) is bonded in a 1-coordinate geometry to one Li(24) and one S(16) atom. The Li(23)-Li(24) bond length is 0.78 Å. The Li(23)-S(16) bond length is 2.33 Å. In the twenty-fourth Li site, Li(24) is bonded in a distorted single-bond geometry to one Li(23) and one S(14) atom. The Li(24)-S(14) bond length is 2.33 Å. In the twenty-fifth Li site, Li(25) is bonded in a 4-coordinate geometry to one Li(36), one S(17), one S(2), one S(23), and one S(3) atom. The Li(25)-Li(36) bond length is 2.06 Å. The Li(25)-S(17) bond length is 1.99 Å. The Li(25)-S(2) bond length is 1.65 Å. The Li(25)-S(23) bond length is 2.58 Å. The Li(25)-S(3) bond length is 1.67 Å. In the twenty-sixth Li site, Li(26) is bonded in a bent 120 degrees geometry to one Li(12), one Li(20), and one S(5) atom. The Li(26)-S(5) bond length is 2.83 Å. In the twenty-seventh Li site, Li(27) is bonded in a 3-coordinate geometry to one Li(28), one S(23), one S(24), and one S(3) atom. The Li(27)-Li(28) bond length is 2.00 Å. The Li(27)-S(23) bond length is 2.04 Å. The Li(27)-S(24) bond length is 1.63 Å. The Li(27)-S(3) bond length is 2.34 Å. In the twenty-eighth Li site, Li(28) is bonded in a 4-coordinate geometry to one Li(18), one Li(20), one Li(27), and one S(24) atom. The Li(28)-S(24) bond length is 2.38 Å. In the twenty-ninth Li site, Li(29) is bonded in a distorted single-bond geometry to one Li(20) and one Li(35) atom. The Li(29)-Li(35) bond length is 0.73 Å. In the thirtieth Li site, Li(30) is bonded in a 1-coordinate geometry to one Li(6) atom. In the thirty-first Li site, Li(31) is bonded in a single-bond geometry to one P(2) atom. The Li(31)-P(2) bond length is 2.67 Å. In the thirty-second Li site, Li(32) is bonded in a 2-coordinate geometry to one Li(3) and one S(11) atom. The Li(32)-S(11) bond length is 2.49 Å. In the thirty-third Li site, Li(33) is bonded in a single-bond geometry to one Ge(1) atom. The Li(33)-Ge(1) bond length is 1.32 Å. In the thirty-fourth Li site, Li(34) is bonded in a distorted water-like geometry to one Li(9), one S(14), and one S(16) atom. The Li(34)-S(14) bond length is 2.38 Å. The Li(34)-S(16) bond length is 2.44 Å. In the thirty-fifth Li site, Li(35) is bonded in a distorted water-like geometry to one Li(29) and one S(4) atom. The Li(35)-S(4) bond length is 1.53 Å. In the thirty-sixth Li site, Li(36) is bonded in a 4-coordinate geometry to one Li(25), one Ge(2), one P(2), and one S(17) atom. The Li(36)-Ge(2) bond length is 2.45 Å. The Li(36)-P(2) bond length is 2.53 Å. The Li(36)-S(17) bond length is 2.59 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a distorted single-bond geometry to one Li(33) and one Li(6) atom. In the second Ge site, Ge(2) is bonded in a 4-coordinate geometry to one Li(21), one Li(3), one Li(36), and one S(6) atom. The Ge(2)-S(6) bond length is 2.86 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a distorted bent 120 degrees geometry to one Li(5) and one S(15) atom. The P(1)-S(15) bond length is 1.74 Å. In the second P site, P(2) is bonded in a 2-coordinate geometry to one Li(14), one Li(31), one Li(36), and one S(13) atom. The P(2)-S(13) bond length is 1.10 Å. There are twenty-four inequivalent S sites. In the first S site, S(1) is bonded in a single-bond geometry to one Li(12) and one Li(20) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(16), one Li(25), one S(17), and one S(3) atom. The S(2)-S(17) bond length is 1.09 Å. The S(2)-S(3) bond length is 0.52 Å. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Li(16), one Li(25), one Li(27), and one S(2) atom. In the fourth S site, S(4) is bonded in a 1-coordinate geometry to one Li(17), one Li(19), and one Li(35) atom. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one Li(26), one Li(5), and one S(18) atom. The S(5)-S(18) bond length is 1.16 Å. In the sixth S site, S(6) is bonded in a distorted single-bond geometry to one Li(17) and one Ge(2) atom. In the seventh S site, S(7) is bonded in a 1-coordinate geometry to one Li(17) and one Li(7) atom. In the eighth S site, S(8) is bonded in a 1-coordinate geometry to one S(18) atom. The S(8)-S(18) bond length is 1.15 Å. In the ninth S site, S(9) is bonded in a 2-coordinate geometry to one Li(1) and one Li(9) atom. In the tenth S site, S(10) is bonded in a 5-coordinate geometry to one Li(14), one Li(21), one S(13), one S(19), and one S(21) atom. The S(10)-S(13) bond length is 1.62 Å. The S(10)-S(19) bond length is 1.02 Å. The S(10)-S(21) bond length is 1.44 Å. In the eleventh S site, S(11) is bonded in a 5-coordinate geometry to one Li(13), one Li(15), one Li(32), one Li(5), and one Li(8) atom. In the twelfth S site, S(12) is bonded in a 2-coordinate geometry to one Li(1), one S(15), and one S(17) atom. The S(12)-S(15) bond length is 1.15 Å. The S(12)-S(17) bond length is 2.34 Å. In the thirteenth S site, S(13) is bonded in a 2-coordinate geometry to one Li(14), one Li(21), one P(2), and one S(10) atom. In the fourteenth S site, S(14) is bonded in a 4-coordinate geometry to one Li(2), one Li(24), one Li(34), and one Li(4) atom. In the fifteenth S site, S(15) is bonded in a 3-coordinate geometry to one Li(1), one P(1), and one S(12) atom. In the sixteenth S site, S(16) is bonded in a 4-coordinate geometry to one Li(11), one Li(16), one Li(23), and one Li(34) atom. In the seventeenth S site, S(17) is bonded in a 5-coordinate geometry to one Li(16), one Li(25), one Li(36), one S(12), and one S(2) atom. In the eighteenth S site, S(18) is bonded in a bent 120 degrees geometry to one S(5) and one S(8) atom. In the nineteenth S site, S(19) is bonded in a distorted single-bond geometry to one S(10) atom. In the twentieth S site, S(20) is bonded in a single-bond geometry to one Li(21) and one Li(22) atom. In the twenty-first S site, S(21) is bonded in a 1-coordinate geometry to one S(10) atom. In the twenty-second S site, S(22) is bonded in a single-bond geometry to one Li(11) and one Li(13) atom. In the twenty-third S site, S(23) is bonded in a 2-coordinate geometry to one Li(2), one Li(25), and one Li(27) atom. In the twenty-fourth S site, S(24) is bonded in a 2-coordinate geometry to one Li(21), one Li(27), and one Li(28) atom.