data_Li15SnGe(S3Br)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.35
_cell_length_b   10.88
_cell_length_c   11.1
_cell_angle_alpha   86.53
_cell_angle_beta   88.37
_cell_angle_gamma   89.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li15SnGe(S3Br)3
_chemical_formula_sum   'Li30 Sn2 Ge2 S18 Br6'
_cell_volume   1247.7
_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  0.93  0.55  0.35  1.0
  Li  Li1  1  0.85  0.58  0.61  1.0
  Li  Li2  1  0.55  0.73  0.11  1.0
  Li  Li3  1  0.66  0.97  0.55  1.0
  Li  Li4  1  0.53  0.99  0.81  1.0
  Li  Li5  1  0.49  0.31  0.72  1.0
  Li  Li6  1  0.28  0.93  0.95  1.0
  Li  Li7  1  0.71  0.69  0.05  1.0
  Li  Li8  1  0.57  0.37  0.72  1.0
  Li  Li9  1  0.02  0.75  0.36  1.0
  Li  Li10  1  0.32  0.41  0.06  1.0
  Li  Li11  1  0.85  0.71  0.61  1.0
  Li  Li12  1  0.78  0.7  0.88  1.0
  Li  Li13  1  0.23  0.66  0.8  1.0
  Li  Li14  1  0.24  0.9  0.77  1.0
  Li  Li15  1  0.65  0.91  0.21  1.0
  Li  Li16  1  0.85  0.9  0.51  1.0
  Li  Li17  1  0.45  0.21  0.9  1.0
  Li  Li18  1  0.97  0.48  0.1  1.0
  Li  Li19  1  0.54  0.25  0.23  1.0
  Li  Li20  1  0.36  0.98  0.82  1.0
  Li  Li21  1  0.5  0.16  0.51  1.0
  Li  Li22  1  0.99  0.88  0.66  1.0
  Li  Li23  1  0.03  0.85  0.71  1.0
  Li  Li24  1  0.69  0.49  0.36  1.0
  Li  Li25  1  0.31  0.28  0.65  1.0
  Li  Li26  1  0.57  0.21  0.72  1.0
  Li  Li27  1  0.33  0.81  0.35  1.0
  Li  Li28  1  0.99  0.58  0.03  1.0
  Li  Li29  1  0.09  0.04  0.01  1.0
  Sn  Sn36  1  0.15  0.39  0.29  1.0
  Sn  Sn37  1  0.49  0.89  0.26  1.0
  Ge  Ge38  1  0.42  0.01  0.99  1.0
  Ge  Ge39  1  0.31  0.9  0.57  1.0
  S  S40  1  0.56  0.83  0.2  1.0
  S  S41  1  0.4  0.23  0.73  1.0
  S  S42  1  0.24  0.15  0.43  1.0
  S  S43  1  0.34  0.83  0.99  1.0
  S  S44  1  0.32  0.4  0.26  1.0
  S  S45  1  0.29  0.85  0.72  1.0
  S  S46  1  0.37  0.02  0.32  1.0
  S  S47  1  0.06  0.94  0.34  1.0
  S  S48  1  0.07  0.72  0.68  1.0
  S  S49  1  0.99  0.97  0.15  1.0
  S  S50  1  0.04  0.9  0.16  1.0
  S  S51  1  0.48  0.12  0.58  1.0
  S  S52  1  0.6  0.74  0.04  1.0
  S  S53  1  0.56  0.15  0.17  1.0
  S  S54  1  0.97  0.31  0.75  1.0
  S  S55  1  0.01  0.43  0.57  1.0
  S  S56  1  0.93  0.8  0.14  1.0
  S  S57  1  0.76  0.31  0.34  1.0
  Br  Br30  1  0.39  0.05  0.64  1.0
  Br  Br31  1  0.43  0.07  0.8  1.0
  Br  Br32  1  0.31  0.65  0.05  1.0
  Br  Br33  1  0.71  0.61  0.53  1.0
  Br  Br34  1  0.7  0.69  0.3  1.0
  Br  Br35  1  0.85  0.29  0.4  1.0

data_Li15SnGe(S3Br)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   10.35
_cell_length_b   10.88
_cell_length_c   11.1
_cell_angle_alpha   86.53
_cell_angle_beta   88.37
_cell_angle_gamma   89.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li15SnGe(S3Br)3
_chemical_formula_sum   'Li30 Sn2 Ge2 S18 Br6'
_cell_volume   1247.7
_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  0.02  0.75  0.36  1.0
  Li  Li1  1  0.03  0.85  0.71  1.0
  Li  Li2  1  0.09  0.04  0.01  1.0
  Li  Li3  1  0.23  0.66  0.8  1.0
  Li  Li4  1  0.24  0.9  0.77  1.0
  Li  Li5  1  0.28  0.93  0.95  1.0
  Li  Li6  1  0.31  0.28  0.65  1.0
  Li  Li7  1  0.32  0.41  0.06  1.0
  Li  Li8  1  0.33  0.81  0.35  1.0
  Li  Li9  1  0.36  0.98  0.82  1.0
  Li  Li10  1  0.45  0.21  0.9  1.0
  Li  Li11  1  0.49  0.31  0.72  1.0
  Li  Li12  1  0.5  0.16  0.51  1.0
  Li  Li13  1  0.53  0.99  0.81  1.0
  Li  Li14  1  0.54  0.25  0.23  1.0
  Li  Li15  1  0.55  0.73  0.11  1.0
  Li  Li16  1  0.57  0.37  0.72  1.0
  Li  Li17  1  0.57  0.21  0.72  1.0
  Li  Li18  1  0.65  0.91  0.21  1.0
  Li  Li19  1  0.66  0.97  0.55  1.0
  Li  Li20  1  0.69  0.49  0.36  1.0
  Li  Li21  1  0.71  0.69  0.05  1.0
  Li  Li22  1  0.78  0.7  0.88  1.0
  Li  Li23  1  0.85  0.71  0.61  1.0
  Li  Li24  1  0.85  0.58  0.61  1.0
  Li  Li25  1  0.85  0.9  0.51  1.0
  Li  Li26  1  0.93  0.55  0.35  1.0
  Li  Li27  1  0.97  0.48  0.1  1.0
  Li  Li28  1  0.99  0.58  0.03  1.0
  Li  Li29  1  0.99  0.88  0.66  1.0
  Sn  Sn30  1  0.15  0.39  0.29  1.0
  Sn  Sn31  1  0.49  0.89  0.26  1.0
  Ge  Ge32  1  0.31  0.9  0.57  1.0
  Ge  Ge33  1  0.42  0.01  0.99  1.0
  S  S34  1  0.01  0.43  0.57  1.0
  S  S35  1  0.04  0.9  0.16  1.0
  S  S36  1  0.06  0.94  0.34  1.0
  S  S37  1  0.07  0.72  0.68  1.0
  S  S38  1  0.24  0.15  0.43  1.0
  S  S39  1  0.29  0.85  0.72  1.0
  S  S40  1  0.32  0.4  0.26  1.0
  S  S41  1  0.34  0.83  0.99  1.0
  S  S42  1  0.37  0.02  0.32  1.0
  S  S43  1  0.4  0.23  0.73  1.0
  S  S44  1  0.48  0.12  0.58  1.0
  S  S45  1  0.56  0.15  0.17  1.0
  S  S46  1  0.56  0.83  0.2  1.0
  S  S47  1  0.6  0.74  0.04  1.0
  S  S48  1  0.76  0.31  0.34  1.0
  S  S49  1  0.93  0.8  0.14  1.0
  S  S50  1  0.97  0.31  0.75  1.0
  S  S51  1  0.99  0.97  0.15  1.0
  Br  Br52  1  0.31  0.65  0.05  1.0
  Br  Br53  1  0.39  0.05  0.64  1.0
  Br  Br54  1  0.43  0.07  0.8  1.0
  Br  Br55  1  0.7  0.69  0.3  1.0
  Br  Br56  1  0.71  0.61  0.53  1.0
  Br  Br57  1  0.85  0.29  0.4  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 Sn Sn Ge Ge S S S S S S S S S S S S S S S S S S Br Br Br Br Br Br
Li15SnGe(S3Br)3 crystallizes in the triclinic P1 space group. There are thirty inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one Sn(1), one S(16), one Br(5), and one Br(6) atom. The Li(1)-Sn(1) bond length is 2.88 Å. The Li(1)-S(16) bond length is 2.82 Å. The Li(1)-Br(5) bond length is 2.90 Å. The Li(1)-Br(6) bond length is 2.93 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Li(12), one S(16), and one Br(4) atom. The Li(2)-Li(12) bond length is 1.47 Å. The Li(2)-S(16) bond length is 2.36 Å. The Li(2)-Br(4) bond length is 1.78 Å. In the third Li site, Li(3) is bonded in a distorted water-like geometry to one S(1), one S(13), and one Br(3) atom. The Li(3)-S(1) bond length is 1.48 Å. The Li(3)-S(13) bond length is 0.93 Å. The Li(3)-Br(3) bond length is 2.75 Å. In the fourth Li site, Li(4) is bonded in a 2-coordinate geometry to one Li(17) and one S(12) atom. The Li(4)-Li(17) bond length is 2.14 Å. The Li(4)-S(12) bond length is 2.58 Å. In the fifth Li site, Li(5) is bonded in a single-bond geometry to one Br(2) atom. The Li(5)-Br(2) bond length is 1.34 Å. In the sixth Li site, Li(6) is bonded in a single-bond geometry to one Li(27), one Li(9), and one S(2) atom. The Li(6)-Li(27) bond length is 1.43 Å. The Li(6)-Li(9) bond length is 1.05 Å. The Li(6)-S(2) bond length is 1.30 Å. In the seventh Li site, Li(7) is bonded in a 2-coordinate geometry to one Li(30), one Ge(1), and one S(4) atom. The Li(7)-Li(30) bond length is 2.41 Å. The Li(7)-Ge(1) bond length is 1.75 Å. The Li(7)-S(4) bond length is 1.34 Å. In the eighth Li site, Li(8) is bonded in a single-bond geometry to one Li(13), one S(13), and one S(17) atom. The Li(8)-Li(13) bond length is 2.04 Å. The Li(8)-S(13) bond length is 1.27 Å. The Li(8)-S(17) bond length is 2.84 Å. In the ninth Li site, Li(9) is bonded in a single-bond geometry to one Li(6) atom. In the tenth Li site, Li(10) is bonded in a distorted single-bond geometry to one Li(17), one S(17), and one S(8) atom. The Li(10)-Li(17) bond length is 2.91 Å. The Li(10)-S(17) bond length is 2.64 Å. The Li(10)-S(8) bond length is 2.07 Å. In the eleventh Li site, Li(11) is bonded in an L-shaped geometry to one S(5) and one Br(3) atom. The Li(11)-S(5) bond length is 2.19 Å. The Li(11)-Br(3) bond length is 2.60 Å. In the twelfth Li site, Li(12) is bonded in a 3-coordinate geometry to one Li(13), one Li(17), one Li(2), one S(9), and one Br(4) atom. The Li(12)-Li(13) bond length is 3.04 Å. The Li(12)-Li(17) bond length is 2.25 Å. The Li(12)-S(9) bond length is 2.47 Å. The Li(12)-Br(4) bond length is 2.10 Å. In the thirteenth Li site, Li(13) is bonded in a distorted rectangular see-saw-like geometry to one Li(12), one Li(29), one Li(8), and one S(13) atom. The Li(13)-Li(29) bond length is 3.02 Å. The Li(13)-S(13) bond length is 2.65 Å. In the fourteenth Li site, Li(14) is bonded in a 3-coordinate geometry to one S(6), one S(9), and one Br(3) atom. The Li(14)-S(6) bond length is 2.32 Å. The Li(14)-S(9) bond length is 2.25 Å. The Li(14)-Br(3) bond length is 2.89 Å. In the fifteenth Li site, Li(15) is bonded in a single-bond geometry to one S(6) atom. The Li(15)-S(6) bond length is 0.93 Å. In the sixteenth Li site, Li(16) is bonded in a single-bond geometry to one Sn(2) and one S(1) atom. The Li(16)-Sn(2) bond length is 1.79 Å. The Li(16)-S(1) bond length is 1.37 Å. In the seventeenth Li site, Li(17) is bonded in a 5-coordinate geometry to one Li(10), one Li(12), one Li(23), one Li(4), and one S(8) atom. The Li(17)-Li(23) bond length is 2.18 Å. The Li(17)-S(8) bond length is 2.86 Å. In the eighteenth Li site, Li(18) is bonded in a 3-coordinate geometry to one Ge(1), one S(2), and one Br(2) atom. The Li(18)-Ge(1) bond length is 2.37 Å. The Li(18)-S(2) bond length is 1.94 Å. The Li(18)-Br(2) bond length is 1.95 Å. In the nineteenth Li site, Li(19) is bonded in a distorted bent 120 degrees geometry to one Li(29) and one Sn(1) atom. The Li(19)-Li(29) bond length is 1.36 Å. The Li(19)-Sn(1) bond length is 2.90 Å. In the twentieth Li site, Li(20) is bonded in a distorted single-bond geometry to one S(14), one S(18), and one S(5) atom. The Li(20)-S(14) bond length is 1.37 Å. The Li(20)-S(18) bond length is 2.69 Å. The Li(20)-S(5) bond length is 2.79 Å. In the twenty-first Li site, Li(21) is bonded in a single-bond geometry to one Br(2) atom. The Li(21)-Br(2) bond length is 1.24 Å. In the twenty-second Li site, Li(22) is bonded in a single-bond geometry to one S(12) and one S(3) atom. The Li(22)-S(12) bond length is 0.93 Å. The Li(22)-S(3) bond length is 2.86 Å. In the twenty-third Li site, Li(23) is bonded in a distorted single-bond geometry to one Li(17) and one Li(24) atom. The Li(23)-Li(24) bond length is 0.84 Å. In the twenty-fourth Li site, Li(24) is bonded in a distorted single-bond geometry to one Li(23) and one S(9) atom. The Li(24)-S(9) bond length is 1.47 Å. In the twenty-fifth Li site, Li(25) is bonded in a 3-coordinate geometry to one S(18), one Br(4), and one Br(5) atom. The Li(25)-S(18) bond length is 2.17 Å. The Li(25)-Br(4) bond length is 2.39 Å. The Li(25)-Br(5) bond length is 2.26 Å. In the twenty-sixth Li site, Li(26) is bonded in a single-bond geometry to one S(2) and one S(3) atom. The Li(26)-S(2) bond length is 1.44 Å. The Li(26)-S(3) bond length is 2.93 Å. In the twenty-seventh Li site, Li(27) is bonded in a 4-coordinate geometry to one Li(6), one S(12), one S(2), and one Br(2) atom. The Li(27)-S(12) bond length is 2.10 Å. The Li(27)-S(2) bond length is 1.80 Å. The Li(27)-Br(2) bond length is 2.19 Å. In the twenty-eighth Li site, Li(28) is bonded in a 3-coordinate geometry to one Sn(2), one Ge(2), and one S(7) atom. The Li(28)-Sn(2) bond length is 2.13 Å. The Li(28)-Ge(2) bond length is 2.76 Å. The Li(28)-S(7) bond length is 2.33 Å. In the twenty-ninth Li site, Li(29) is bonded in a distorted bent 120 degrees geometry to one Li(13), one Li(19), and one S(17) atom. The Li(29)-S(17) bond length is 2.85 Å. In the thirtieth Li site, Li(30) is bonded in a distorted single-bond geometry to one Li(7), one S(10), and one S(11) atom. The Li(30)-S(10) bond length is 1.96 Å. The Li(30)-S(11) bond length is 2.27 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 1-coordinate geometry to one Li(1), one Li(19), one S(3), and one S(5) atom. The Sn(1)-S(3) bond length is 3.14 Å. The Sn(1)-S(5) bond length is 1.88 Å. In the second Sn site, Sn(2) is bonded in a 4-coordinate geometry to one Li(16), one Li(28), one S(1), and one S(7) atom. The Sn(2)-S(1) bond length is 1.29 Å. The Sn(2)-S(7) bond length is 1.94 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 1-coordinate geometry to one Li(18) and one Li(7) atom. In the second Ge site, Ge(2) is bonded in a 3-coordinate geometry to one Li(28), one S(6), and one Br(1) atom. The Ge(2)-S(6) bond length is 1.65 Å. The Ge(2)-Br(1) bond length is 2.02 Å. There are eighteen inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Li(16), one Li(3), and one Sn(2) atom. In the second S site, S(2) is bonded in a 2-coordinate geometry to one Li(18), one Li(26), one Li(27), and one Li(6) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Li(22), one Li(26), one Sn(1), one S(7), and one Br(1) atom. The S(3)-S(7) bond length is 2.34 Å. The S(3)-Br(1) bond length is 2.97 Å. In the fourth S site, S(4) is bonded in a distorted single-bond geometry to one Li(7) and one Br(3) atom. The S(4)-Br(3) bond length is 2.04 Å. In the fifth S site, S(5) is bonded in a distorted T-shaped geometry to one Li(11), one Li(20), and one Sn(1) atom. In the sixth S site, S(6) is bonded in a single-bond geometry to one Li(14), one Li(15), and one Ge(2) atom. In the seventh S site, S(7) is bonded in a 2-coordinate geometry to one Li(28), one Sn(2), and one S(3) atom. In the eighth S site, S(8) is bonded in a distorted single-bond geometry to one Li(10) and one Li(17) atom. In the ninth S site, S(9) is bonded in a distorted single-bond geometry to one Li(12), one Li(14), and one Li(24) atom. In the tenth S site, S(10) is bonded in a distorted water-like geometry to one Li(30) and one S(11) atom. The S(10)-S(11) bond length is 0.85 Å. In the eleventh S site, S(11) is bonded in a distorted single-bond geometry to one Li(30), one S(10), and one S(17) atom. The S(11)-S(17) bond length is 1.63 Å. In the twelfth S site, S(12) is bonded in a distorted single-bond geometry to one Li(22), one Li(27), one Li(4), and one Br(1) atom. The S(12)-Br(1) bond length is 1.32 Å. In the thirteenth S site, S(13) is bonded in a distorted water-like geometry to one Li(13), one Li(3), and one Li(8) atom. In the fourteenth S site, S(14) is bonded in a distorted single-bond geometry to one Li(20) atom. In the fifteenth S site, S(15) is bonded in a single-bond geometry to one S(16) atom. The S(15)-S(16) bond length is 2.36 Å. In the sixteenth S site, S(16) is bonded in a 1-coordinate geometry to one Li(1), one Li(2), and one S(15) atom. In the seventeenth S site, S(17) is bonded in a 4-coordinate geometry to one Li(10), one Li(29), one Li(8), and one S(11) atom. In the eighteenth S site, S(18) is bonded in a distorted T-shaped geometry to one Li(20), one Li(25), and one Br(6) atom. The S(18)-Br(6) bond length is 1.16 Å. There are six inequivalent Br sites. In the first Br site, Br(1) is bonded in a 1-coordinate geometry to one Ge(2), one S(12), and one S(3) atom. In the second Br site, Br(2) is bonded in a 2-coordinate geometry to one Li(18), one Li(21), one Li(27), and one Li(5) atom. In the third Br site, Br(3) is bonded in a distorted see-saw-like geometry to one Li(11), one Li(14), one Li(3), and one S(4) atom. In the fourth Br site, Br(4) is bonded in a 3-coordinate geometry to one Li(12), one Li(2), and one Li(25) atom. In the fifth Br site, Br(5) is bonded in a 1-coordinate geometry to one Li(1) and one Li(25) atom. In the sixth Br site, Br(6) is bonded in a distorted single-bond geometry to one Li(1) and one S(18) atom.