data_Li17AlGeS11Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.21
_cell_length_b   10.44
_cell_length_c   10.6
_cell_angle_alpha   89.83
_cell_angle_beta   86.01
_cell_angle_gamma   88.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li17AlGeS11Cl
_chemical_formula_sum   'Li34 Al2 Ge2 S22 Cl2'
_cell_volume   1127.39
_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  0.39  0.13  0.42  1.0
  Li  Li1  1  0.34  0.27  0.94  1.0
  Li  Li2  1  0.27  0.4  0.28  1.0
  Li  Li3  1  0.63  0.78  0.16  1.0
  Li  Li4  1  0.04  0.93  0.17  1.0
  Li  Li5  1  0.51  0.32  0.28  1.0
  Li  Li6  1  0.9  0.99  0.03  1.0
  Li  Li7  1  0.1  0.14  0.53  1.0
  Li  Li8  1  0.46  0.18  0.27  1.0
  Li  Li9  1  0.73  0.0  0.16  1.0
  Li  Li10  1  0.58  0.22  0.5  1.0
  Li  Li11  1  0.36  0.57  0.13  1.0
  Li  Li12  1  0.77  0.59  0.88  1.0
  Li  Li13  1  0.91  0.75  0.64  1.0
  Li  Li14  1  0.74  0.62  0.24  1.0
  Li  Li15  1  0.18  0.39  0.78  1.0
  Li  Li16  1  0.42  0.4  0.08  1.0
  Li  Li17  1  0.26  0.36  0.06  1.0
  Li  Li18  1  0.21  0.86  0.52  1.0
  Li  Li19  1  0.43  0.69  0.76  1.0
  Li  Li20  1  0.97  0.3  0.59  1.0
  Li  Li21  1  0.76  0.88  0.25  1.0
  Li  Li22  1  0.4  0.14  0.53  1.0
  Li  Li23  1  0.66  0.39  0.31  1.0
  Li  Li24  1  0.01  0.12  0.34  1.0
  Li  Li25  1  0.31  0.81  0.35  1.0
  Li  Li26  1  0.22  0.94  0.5  1.0
  Li  Li27  1  0.11  0.7  0.73  1.0
  Li  Li28  1  0.62  0.72  0.52  1.0
  Li  Li29  1  0.99  0.09  0.13  1.0
  Li  Li30  1  0.37  0.55  0.71  1.0
  Li  Li31  1  0.94  0.62  0.66  1.0
  Li  Li32  1  0.8  0.62  0.28  1.0
  Li  Li33  1  0.52  0.75  0.4  1.0
  Al  Al36  1  0.22  0.09  0.03  1.0
  Al  Al37  1  0.51  0.14  0.38  1.0
  Ge  Ge38  1  0.2  0.86  0.09  1.0
  Ge  Ge39  1  0.71  0.37  0.34  1.0
  S  S40  1  0.74  0.31  0.26  1.0
  S  S41  1  0.58  0.22  0.34  1.0
  S  S42  1  0.55  0.47  0.38  1.0
  S  S43  1  0.31  0.27  0.36  1.0
  S  S44  1  0.83  0.17  0.55  1.0
  S  S45  1  0.92  0.5  0.66  1.0
  S  S46  1  0.36  0.5  0.19  1.0
  S  S47  1  0.24  0.47  0.08  1.0
  S  S48  1  0.64  0.58  0.64  1.0
  S  S49  1  0.26  0.15  0.4  1.0
  S  S50  1  0.83  0.14  0.44  1.0
  S  S51  1  0.8  0.78  0.93  1.0
  S  S52  1  0.48  0.14  0.79  1.0
  S  S53  1  0.04  0.68  0.63  1.0
  S  S54  1  0.38  0.65  0.05  1.0
  S  S55  1  0.93  0.07  0.04  1.0
  S  S56  1  0.96  0.34  0.33  1.0
  S  S57  1  0.85  0.05  0.08  1.0
  S  S58  1  0.22  0.06  0.87  1.0
  S  S59  1  0.12  0.61  0.82  1.0
  S  S60  1  0.45  0.14  0.1  1.0
  S  S61  1  0.0  0.64  0.89  1.0
  Cl  Cl34  1  0.55  0.31  0.63  1.0
  Cl  Cl35  1  0.66  0.33  0.06  1.0

data_Li17AlGeS11Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   10.21
_cell_length_b   10.44
_cell_length_c   10.6
_cell_angle_alpha   89.83
_cell_angle_beta   86.01
_cell_angle_gamma   88.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li17AlGeS11Cl
_chemical_formula_sum   'Li34 Al2 Ge2 S22 Cl2'
_cell_volume   1127.39
_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  0.01  0.12  0.34  1.0
  Li  Li1  1  0.04  0.93  0.17  1.0
  Li  Li2  1  0.1  0.14  0.53  1.0
  Li  Li3  1  0.11  0.7  0.73  1.0
  Li  Li4  1  0.18  0.39  0.78  1.0
  Li  Li5  1  0.21  0.86  0.52  1.0
  Li  Li6  1  0.22  0.94  0.5  1.0
  Li  Li7  1  0.26  0.36  0.06  1.0
  Li  Li8  1  0.27  0.4  0.28  1.0
  Li  Li9  1  0.31  0.81  0.35  1.0
  Li  Li10  1  0.34  0.27  0.94  1.0
  Li  Li11  1  0.36  0.57  0.13  1.0
  Li  Li12  1  0.37  0.55  0.71  1.0
  Li  Li13  1  0.39  0.13  0.42  1.0
  Li  Li14  1  0.4  0.14  0.53  1.0
  Li  Li15  1  0.42  0.4  0.08  1.0
  Li  Li16  1  0.43  0.69  0.76  1.0
  Li  Li17  1  0.46  0.18  0.27  1.0
  Li  Li18  1  0.51  0.32  0.28  1.0
  Li  Li19  1  0.52  0.75  0.4  1.0
  Li  Li20  1  0.58  0.22  0.5  1.0
  Li  Li21  1  0.62  0.72  0.52  1.0
  Li  Li22  1  0.63  0.78  0.16  1.0
  Li  Li23  1  0.66  0.39  0.31  1.0
  Li  Li24  1  0.73  0.0  0.16  1.0
  Li  Li25  1  0.74  0.62  0.24  1.0
  Li  Li26  1  0.76  0.88  0.25  1.0
  Li  Li27  1  0.77  0.59  0.88  1.0
  Li  Li28  1  0.8  0.62  0.28  1.0
  Li  Li29  1  0.9  0.99  0.03  1.0
  Li  Li30  1  0.91  0.75  0.64  1.0
  Li  Li31  1  0.94  0.62  0.66  1.0
  Li  Li32  1  0.97  0.3  0.59  1.0
  Li  Li33  1  0.99  0.09  0.13  1.0
  Al  Al34  1  0.22  0.09  0.03  1.0
  Al  Al35  1  0.51  0.14  0.38  1.0
  Ge  Ge36  1  0.2  0.86  0.09  1.0
  Ge  Ge37  1  0.71  0.37  0.34  1.0
  S  S38  1  0.0  0.64  0.89  1.0
  S  S39  1  0.04  0.68  0.63  1.0
  S  S40  1  0.12  0.61  0.82  1.0
  S  S41  1  0.22  0.06  0.87  1.0
  S  S42  1  0.24  0.47  0.08  1.0
  S  S43  1  0.26  0.15  0.4  1.0
  S  S44  1  0.31  0.27  0.36  1.0
  S  S45  1  0.36  0.5  0.19  1.0
  S  S46  1  0.38  0.65  0.05  1.0
  S  S47  1  0.45  0.14  0.1  1.0
  S  S48  1  0.48  0.14  0.79  1.0
  S  S49  1  0.55  0.47  0.38  1.0
  S  S50  1  0.58  0.22  0.34  1.0
  S  S51  1  0.64  0.58  0.64  1.0
  S  S52  1  0.74  0.31  0.26  1.0
  S  S53  1  0.8  0.78  0.93  1.0
  S  S54  1  0.83  0.17  0.55  1.0
  S  S55  1  0.83  0.14  0.44  1.0
  S  S56  1  0.85  0.05  0.08  1.0
  S  S57  1  0.92  0.5  0.66  1.0
  S  S58  1  0.93  0.07  0.04  1.0
  S  S59  1  0.96  0.34  0.33  1.0
  Cl  Cl60  1  0.55  0.31  0.63  1.0
  Cl  Cl61  1  0.66  0.33  0.06  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 Al Al Ge Ge S S S S S S S S S S S S S S S S S S S S S S Cl Cl
Li17AlGeS11Cl crystallizes in the triclinic P1 space group. There are thirty-four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one Li(23), one Al(2), one S(10), and one S(4) atom. The Li(1)-Li(23) bond length is 1.17 Å. The Li(1)-Al(2) bond length is 1.24 Å. The Li(1)-S(10) bond length is 1.35 Å. The Li(1)-S(4) bond length is 1.72 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one Li(18), one Al(1), one S(13), one S(19), and one S(21) atom. The Li(2)-Li(18) bond length is 1.71 Å. The Li(2)-Al(1) bond length is 2.47 Å. The Li(2)-S(13) bond length is 2.50 Å. The Li(2)-S(19) bond length is 2.68 Å. The Li(2)-S(21) bond length is 2.52 Å. In the third Li site, Li(3) is bonded in a distorted bent 120 degrees geometry to one S(4) and one S(7) atom. The Li(3)-S(4) bond length is 1.63 Å. The Li(3)-S(7) bond length is 1.73 Å. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one Li(15), one Li(22), one Li(34), and one S(12) atom. The Li(4)-Li(15) bond length is 2.23 Å. The Li(4)-Li(22) bond length is 2.01 Å. The Li(4)-Li(34) bond length is 2.72 Å. The Li(4)-S(12) bond length is 2.89 Å. In the fifth Li site, Li(5) is bonded in a distorted single-bond geometry to one Ge(1) atom. The Li(5)-Ge(1) bond length is 1.93 Å. In the sixth Li site, Li(6) is bonded in a distorted single-bond geometry to one Li(9), one S(2), one S(3), one S(4), and one Cl(2) atom. The Li(6)-Li(9) bond length is 1.52 Å. The Li(6)-S(2) bond length is 1.40 Å. The Li(6)-S(3) bond length is 1.94 Å. The Li(6)-S(4) bond length is 2.23 Å. The Li(6)-Cl(2) bond length is 2.72 Å. In the seventh Li site, Li(7) is bonded in a 2-coordinate geometry to one S(12), one S(16), and one S(18) atom. The Li(7)-S(12) bond length is 2.68 Å. The Li(7)-S(16) bond length is 0.91 Å. The Li(7)-S(18) bond length is 0.89 Å. In the eighth Li site, Li(8) is bonded in a single-bond geometry to one S(10) and one S(5) atom. The Li(8)-S(10) bond length is 2.07 Å. The Li(8)-S(5) bond length is 2.76 Å. In the ninth Li site, Li(9) is bonded in a 5-coordinate geometry to one Li(6), one Al(2), one S(2), one S(21), and one S(4) atom. The Li(9)-Al(2) bond length is 1.42 Å. The Li(9)-S(2) bond length is 1.51 Å. The Li(9)-S(21) bond length is 1.84 Å. The Li(9)-S(4) bond length is 1.96 Å. In the tenth Li site, Li(10) is bonded in a single-bond geometry to one Li(22) and one S(18) atom. The Li(10)-Li(22) bond length is 1.63 Å. The Li(10)-S(18) bond length is 1.48 Å. In the eleventh Li site, Li(11) is bonded in a 2-coordinate geometry to one Al(2), one S(2), one S(5), and one Cl(1) atom. The Li(11)-Al(2) bond length is 1.68 Å. The Li(11)-S(2) bond length is 1.69 Å. The Li(11)-S(5) bond length is 2.68 Å. The Li(11)-Cl(1) bond length is 1.62 Å. In the twelfth Li site, Li(12) is bonded in a 2-coordinate geometry to one S(15) and one S(7) atom. The Li(12)-S(15) bond length is 1.22 Å. The Li(12)-S(7) bond length is 0.95 Å. In the thirteenth Li site, Li(13) is bonded in a 1-coordinate geometry to one S(12) and one S(22) atom. The Li(13)-S(12) bond length is 2.12 Å. The Li(13)-S(22) bond length is 2.47 Å. In the fourteenth Li site, Li(14) is bonded in a distorted single-bond geometry to one Li(32) and one S(14) atom. The Li(14)-Li(32) bond length is 1.38 Å. The Li(14)-S(14) bond length is 1.50 Å. In the fifteenth Li site, Li(15) is bonded in a distorted single-bond geometry to one Li(33) and one Li(4) atom. The Li(15)-Li(33) bond length is 0.82 Å. In the sixteenth Li site, Li(16) is bonded in a single-bond geometry to one S(20) atom. The Li(16)-S(20) bond length is 2.40 Å. In the seventeenth Li site, Li(17) is bonded in a distorted single-bond geometry to one S(7) and one Cl(2) atom. The Li(17)-S(7) bond length is 1.63 Å. The Li(17)-Cl(2) bond length is 2.52 Å. In the eighteenth Li site, Li(18) is bonded in a single-bond geometry to one Li(2) and one S(8) atom. The Li(18)-S(8) bond length is 1.21 Å. In the nineteenth Li site, Li(19) is bonded in a distorted bent 150 degrees geometry to one Li(26), one Li(27), and one S(14) atom. The Li(19)-Li(26) bond length is 2.14 Å. The Li(19)-Li(27) bond length is 0.87 Å. The Li(19)-S(14) bond length is 2.76 Å. In the twentieth Li site, Li(20) is bonded in a 2-coordinate geometry to one Li(31) and one S(9) atom. The Li(20)-Li(31) bond length is 1.71 Å. The Li(20)-S(9) bond length is 2.63 Å. In the twenty-first Li site, Li(21) is bonded in a 2-coordinate geometry to one S(17), one S(5), and one S(6) atom. The Li(21)-S(17) bond length is 2.81 Å. The Li(21)-S(5) bond length is 2.06 Å. The Li(21)-S(6) bond length is 2.22 Å. In the twenty-second Li site, Li(22) is bonded in a distorted L-shaped geometry to one Li(10) and one Li(4) atom. In the twenty-third Li site, Li(23) is bonded in a distorted single-bond geometry to one Li(1) and one S(13) atom. The Li(23)-S(13) bond length is 2.95 Å. In the twenty-fourth Li site, Li(24) is bonded in a distorted single-bond geometry to one Ge(2), one S(1), one S(3), and one Cl(2) atom. The Li(24)-Ge(2) bond length is 0.64 Å. The Li(24)-S(1) bond length is 1.20 Å. The Li(24)-S(3) bond length is 1.52 Å. The Li(24)-Cl(2) bond length is 2.70 Å. In the twenty-fifth Li site, Li(25) is bonded in a 2-coordinate geometry to one S(11) and one S(17) atom. The Li(25)-S(11) bond length is 2.02 Å. The Li(25)-S(17) bond length is 2.39 Å. In the twenty-sixth Li site, Li(26) is bonded in a 4-coordinate geometry to one Li(19), one Li(27), one Li(34), and one Ge(1) atom. The Li(26)-Li(27) bond length is 2.23 Å. The Li(26)-Li(34) bond length is 2.31 Å. The Li(26)-Ge(1) bond length is 3.03 Å. In the twenty-seventh Li site, Li(27) is bonded in a distorted linear geometry to one Li(19), one Li(26), and one S(10) atom. The Li(27)-S(10) bond length is 2.50 Å. In the twenty-eighth Li site, Li(28) is bonded in a bent 120 degrees geometry to one S(14), one S(20), and one S(22) atom. The Li(28)-S(14) bond length is 1.42 Å. The Li(28)-S(20) bond length is 1.30 Å. The Li(28)-S(22) bond length is 2.07 Å. In the twenty-ninth Li site, Li(29) is bonded in a distorted single-bond geometry to one Li(34) and one S(9) atom. The Li(29)-Li(34) bond length is 1.75 Å. The Li(29)-S(9) bond length is 1.96 Å. In the thirtieth Li site, Li(30) is bonded in a distorted single-bond geometry to one S(16) atom. The Li(30)-S(16) bond length is 1.16 Å. In the thirty-first Li site, Li(31) is bonded in a 3-coordinate geometry to one Li(20), one S(20), and one S(9) atom. The Li(31)-S(20) bond length is 2.78 Å. The Li(31)-S(9) bond length is 2.83 Å. In the thirty-second Li site, Li(32) is bonded in a distorted bent 120 degrees geometry to one Li(14), one S(14), one S(22), and one S(6) atom. The Li(32)-S(14) bond length is 1.23 Å. The Li(32)-S(22) bond length is 2.57 Å. The Li(32)-S(6) bond length is 1.27 Å. In the thirty-third Li site, Li(33) is bonded in a single-bond geometry to one Li(15) atom. In the thirty-fourth Li site, Li(34) is bonded in a 4-coordinate geometry to one Li(26), one Li(29), one Li(4), and one S(3) atom. The Li(34)-S(3) bond length is 3.02 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted single-bond geometry to one Li(2), one Ge(1), and one S(19) atom. The Al(1)-Ge(1) bond length is 2.55 Å. The Al(1)-S(19) bond length is 1.69 Å. In the second Al site, Al(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(11), one Li(9), and one S(2) atom. The Al(2)-S(2) bond length is 1.17 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(26), one Li(5), one Al(1), and one S(15) atom. The Ge(1)-S(15) bond length is 2.82 Å. In the second Ge site, Ge(2) is bonded in a distorted single-bond geometry to one Li(24), one S(1), and one S(17) atom. The Ge(2)-S(1) bond length is 1.07 Å. The Ge(2)-S(17) bond length is 2.51 Å. There are twenty-two inequivalent S sites. In the first S site, S(1) is bonded in a 2-coordinate geometry to one Li(24), one Ge(2), and one Cl(2) atom. The S(1)-Cl(2) bond length is 2.32 Å. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Li(11), one Li(6), one Li(9), and one Al(2) atom. In the third S site, S(3) is bonded in a 2-coordinate geometry to one Li(24), one Li(34), and one Li(6) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(6), one Li(9), and one S(10) atom. The S(4)-S(10) bond length is 1.43 Å. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Li(11), one Li(21), one Li(8), and one S(11) atom. The S(5)-S(11) bond length is 1.27 Å. In the sixth S site, S(6) is bonded in a distorted single-bond geometry to one Li(21) and one Li(32) atom. In the seventh S site, S(7) is bonded in a 3-coordinate geometry to one Li(12), one Li(17), and one Li(3) atom. In the eighth S site, S(8) is bonded in a distorted single-bond geometry to one Li(18) atom. In the ninth S site, S(9) is bonded in a distorted single-bond geometry to one Li(20), one Li(29), and one Li(31) atom. In the tenth S site, S(10) is bonded in a 1-coordinate geometry to one Li(1), one Li(27), one Li(8), and one S(4) atom. In the eleventh S site, S(11) is bonded in a 2-coordinate geometry to one Li(25) and one S(5) atom. In the twelfth S site, S(12) is bonded in a 3-coordinate geometry to one Li(13), one Li(4), one Li(7), and one S(22) atom. The S(12)-S(22) bond length is 2.48 Å. In the thirteenth S site, S(13) is bonded in a 3-coordinate geometry to one Li(2), one Li(23), and one Cl(1) atom. The S(13)-Cl(1) bond length is 2.49 Å. In the fourteenth S site, S(14) is bonded in a 3-coordinate geometry to one Li(14), one Li(19), one Li(28), and one Li(32) atom. In the fifteenth S site, S(15) is bonded in a single-bond geometry to one Li(12) and one Ge(1) atom. In the sixteenth S site, S(16) is bonded in a distorted bent 120 degrees geometry to one Li(30) and one Li(7) atom. In the seventeenth S site, S(17) is bonded in a 3-coordinate geometry to one Li(21), one Li(25), and one Ge(2) atom. In the eighteenth S site, S(18) is bonded in a distorted bent 120 degrees geometry to one Li(10) and one Li(7) atom. In the nineteenth S site, S(19) is bonded in a distorted single-bond geometry to one Li(2) and one Al(1) atom. In the twentieth S site, S(20) is bonded in a distorted single-bond geometry to one Li(16), one Li(28), one Li(31), and one S(22) atom. The S(20)-S(22) bond length is 1.45 Å. In the twenty-first S site, S(21) is bonded in a distorted single-bond geometry to one Li(2) and one Li(9) atom. In the twenty-second S site, S(22) is bonded in a 5-coordinate geometry to one Li(13), one Li(28), one Li(32), one S(12), and one S(20) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Li(11) and one S(13) atom. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to one Li(17), one Li(24), one Li(6), and one S(1) atom.