data_Li14SiGe(S2Br)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.0
_cell_length_b   10.66
_cell_length_c   10.98
_cell_angle_alpha   94.75
_cell_angle_beta   92.4
_cell_angle_gamma   93.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li14SiGe(S2Br)4
_chemical_formula_sum   'Li28 Si2 Ge2 S16 Br8'
_cell_volume   1162.11
_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  0.99  0.44  0.18  1.0
  Li  Li1  1  0.78  0.75  0.08  1.0
  Li  Li2  1  0.78  0.62  0.87  1.0
  Li  Li3  1  0.42  0.02  0.9  1.0
  Li  Li4  1  0.62  0.71  0.38  1.0
  Li  Li5  1  0.47  0.24  0.48  1.0
  Li  Li6  1  0.82  0.22  0.73  1.0
  Li  Li7  1  0.07  0.66  0.11  1.0
  Li  Li8  1  0.55  0.97  0.96  1.0
  Li  Li9  1  0.53  0.43  0.48  1.0
  Li  Li10  1  0.22  0.81  0.21  1.0
  Li  Li11  1  0.39  0.2  0.16  1.0
  Li  Li12  1  0.76  0.77  0.3  1.0
  Li  Li13  1  0.07  0.87  0.52  1.0
  Li  Li14  1  0.24  0.75  0.84  1.0
  Li  Li15  1  0.42  0.32  0.15  1.0
  Li  Li16  1  0.13  0.89  0.88  1.0
  Li  Li17  1  0.29  0.88  0.16  1.0
  Li  Li18  1  0.81  0.83  0.22  1.0
  Li  Li19  1  0.06  0.39  0.94  1.0
  Li  Li20  1  0.05  0.2  0.97  1.0
  Li  Li21  1  0.2  0.98  0.77  1.0
  Li  Li22  1  0.32  0.76  0.99  1.0
  Li  Li23  1  0.84  0.43  0.74  1.0
  Li  Li24  1  0.39  0.13  0.4  1.0
  Li  Li25  1  0.51  0.61  0.71  1.0
  Li  Li26  1  0.03  0.99  0.5  1.0
  Li  Li27  1  0.28  0.4  0.87  1.0
  Si  Si32  1  0.21  0.17  0.09  1.0
  Si  Si33  1  0.8  0.47  0.2  1.0
  Ge  Ge34  1  0.2  0.53  0.64  1.0
  Ge  Ge35  1  0.7  0.83  0.59  1.0
  S  S36  1  0.78  0.98  0.57  1.0
  S  S37  1  0.99  0.39  0.72  1.0
  S  S38  1  0.73  0.43  0.04  1.0
  S  S39  1  0.93  0.35  0.94  1.0
  S  S40  1  0.31  0.78  0.42  1.0
  S  S41  1  0.45  0.72  0.35  1.0
  S  S42  1  0.49  0.69  0.36  1.0
  S  S43  1  0.24  0.65  0.51  1.0
  S  S44  1  0.97  0.41  0.65  1.0
  S  S45  1  0.04  0.96  0.25  1.0
  S  S46  1  0.36  0.83  0.71  1.0
  S  S47  1  0.25  0.47  0.08  1.0
  S  S48  1  0.89  0.41  0.48  1.0
  S  S49  1  0.44  0.13  0.21  1.0
  S  S50  1  0.96  0.97  0.93  1.0
  S  S51  1  0.16  0.74  0.32  1.0
  Br  Br28  1  0.09  0.31  0.5  1.0
  Br  Br29  1  0.06  0.68  0.74  1.0
  Br  Br30  1  0.41  0.51  0.7  1.0
  Br  Br31  1  0.14  0.03  0.05  1.0
  Br  Br52  1  0.55  0.47  0.82  1.0
  Br  Br53  1  0.73  0.83  0.34  1.0
  Br  Br54  1  0.83  0.74  0.62  1.0
  Br  Br55  1  0.69  0.58  0.77  1.0

data_Li14SiGe(S2Br)4
_symmetry_space_group_name_H-M   P1
_cell_length_a   10.0
_cell_length_b   10.66
_cell_length_c   10.98
_cell_angle_alpha   94.75
_cell_angle_beta   92.4
_cell_angle_gamma   93.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li14SiGe(S2Br)4
_chemical_formula_sum   'Li28 Si2 Ge2 S16 Br8'
_cell_volume   1162.11
_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  0.03  0.99  0.5  1.0
  Li  Li1  1  0.05  0.2  0.97  1.0
  Li  Li2  1  0.06  0.39  0.94  1.0
  Li  Li3  1  0.07  0.87  0.52  1.0
  Li  Li4  1  0.07  0.66  0.11  1.0
  Li  Li5  1  0.13  0.89  0.88  1.0
  Li  Li6  1  0.2  0.98  0.77  1.0
  Li  Li7  1  0.22  0.81  0.21  1.0
  Li  Li8  1  0.24  0.75  0.84  1.0
  Li  Li9  1  0.28  0.4  0.87  1.0
  Li  Li10  1  0.29  0.88  0.16  1.0
  Li  Li11  1  0.32  0.76  0.99  1.0
  Li  Li12  1  0.39  0.13  0.4  1.0
  Li  Li13  1  0.39  0.2  0.16  1.0
  Li  Li14  1  0.42  0.32  0.15  1.0
  Li  Li15  1  0.42  0.02  0.9  1.0
  Li  Li16  1  0.47  0.24  0.48  1.0
  Li  Li17  1  0.51  0.61  0.71  1.0
  Li  Li18  1  0.53  0.43  0.48  1.0
  Li  Li19  1  0.55  0.97  0.96  1.0
  Li  Li20  1  0.62  0.71  0.38  1.0
  Li  Li21  1  0.76  0.77  0.3  1.0
  Li  Li22  1  0.78  0.75  0.08  1.0
  Li  Li23  1  0.78  0.62  0.87  1.0
  Li  Li24  1  0.81  0.83  0.22  1.0
  Li  Li25  1  0.82  0.22  0.73  1.0
  Li  Li26  1  0.84  0.43  0.74  1.0
  Li  Li27  1  0.99  0.44  0.18  1.0
  Si  Si28  1  0.21  0.17  0.09  1.0
  Si  Si29  1  0.8  0.47  0.2  1.0
  Ge  Ge30  1  0.2  0.53  0.64  1.0
  Ge  Ge31  1  0.7  0.83  0.59  1.0
  S  S32  1  0.04  0.96  0.25  1.0
  S  S33  1  0.16  0.74  0.32  1.0
  S  S34  1  0.24  0.65  0.51  1.0
  S  S35  1  0.25  0.47  0.08  1.0
  S  S36  1  0.31  0.78  0.42  1.0
  S  S37  1  0.36  0.83  0.71  1.0
  S  S38  1  0.44  0.13  0.21  1.0
  S  S39  1  0.45  0.72  0.35  1.0
  S  S40  1  0.49  0.69  0.36  1.0
  S  S41  1  0.73  0.43  0.04  1.0
  S  S42  1  0.78  0.98  0.57  1.0
  S  S43  1  0.89  0.41  0.48  1.0
  S  S44  1  0.93  0.35  0.94  1.0
  S  S45  1  0.96  0.97  0.93  1.0
  S  S46  1  0.97  0.41  0.65  1.0
  S  S47  1  0.99  0.39  0.72  1.0
  Br  Br48  1  0.06  0.68  0.74  1.0
  Br  Br49  1  0.09  0.31  0.5  1.0
  Br  Br50  1  0.14  0.03  0.05  1.0
  Br  Br51  1  0.41  0.51  0.7  1.0
  Br  Br52  1  0.55  0.47  0.82  1.0
  Br  Br53  1  0.69  0.58  0.77  1.0
  Br  Br54  1  0.73  0.83  0.34  1.0
  Br  Br55  1  0.83  0.74  0.62  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 Si Si Ge Ge S S S S S S S S S S S S S S S S Br Br Br Br Br Br Br Br
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 Si Si Ge Ge S S S S S S S S S S S S S S S S Br Br Br Br Br Br Br Br 0 29 o o o 0 7 + o o 0 43 + o o 1 18 o o o 2 55 o o o 3 8 o - o 4 38 o o o 5 24 o o o 5 9 o o o 6 40 o o o 6 33 o o o 6 23 o o o 6 35 o o o 7 43 o o o 7 47 o o o 7 10 o o o 10 17 o o o 10 41 o o o 10 47 o o o 11 45 o o o 11 15 o o o 12 53 o o o 12 18 o o o 13 26 o o o 14 49 o o o 14 16 o o o 14 42 o o o 14 22 o o o 15 43 o o o 16 46 - o o 16 21 o o o 16 49 o o o 17 41 o o o 18 41 + o o 19 35 - o o 19 20 o o o 19 27 o o o 19 43 o o + 20 35 - o o 20 51 o o + 20 28 o o + 21 42 o o o 23 40 o o o 23 33 o o o 25 50 o o o 25 52 o o o 26 41 o o o 27 43 o o + 27 52 o o o 27 50 o o o 28 51 o o o 29 34 o o o 30 40 - o o 30 49 o o o 30 50 o o o 30 39 o o o 31 54 o o o 31 32 o o o 33 40 o o o 33 48 + o o 36 47 o o o 36 39 o o o 36 37 o o o 37 38 o o o 40 44 o o o 40 48 + o o 41 47 o o o 41 51 o + o 44 48 + o o 46 51 + + + 49 54 - o o 50 52 o o o 52 55 o o o 
Li14GeSi(S2Br)4 crystallizes in the triclinic P1 space group. There are twenty-eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one Si(2) and one S(12) atom. The Li(1)-Si(2) bond length is 1.97 Å. The Li(1)-S(12) bond length is 2.89 Å. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one Li(19) atom. The Li(2)-Li(19) bond length is 1.72 Å. In the third Li site, Li(3) is bonded in a single-bond geometry to one Br(8) atom. The Li(3)-Br(8) bond length is 1.47 Å. In the fourth Li site, Li(4) is bonded in a distorted water-like geometry to one Li(9) and one S(11) atom. The Li(4)-Li(9) bond length is 1.58 Å. The Li(4)-S(11) bond length is 2.79 Å. In the fifth Li site, Li(5) is bonded in a 2-coordinate geometry to one S(7) and one Br(6) atom. The Li(5)-S(7) bond length is 1.26 Å. The Li(5)-Br(6) bond length is 1.82 Å. In the sixth Li site, Li(6) is bonded in a bent 150 degrees geometry to one Li(10) and one Li(25) atom. The Li(6)-Li(10) bond length is 2.05 Å. The Li(6)-Li(25) bond length is 1.65 Å. In the seventh Li site, Li(7) is bonded in a 5-coordinate geometry to one Li(24), one S(1), one S(2), one S(4), and one S(9) atom. The Li(7)-Li(24) bond length is 2.18 Å. The Li(7)-S(1) bond length is 2.98 Å. The Li(7)-S(2) bond length is 2.44 Å. The Li(7)-S(4) bond length is 2.73 Å. The Li(7)-S(9) bond length is 2.70 Å. In the eighth Li site, Li(8) is bonded in a 2-coordinate geometry to one S(12) and one S(16) atom. The Li(8)-S(12) bond length is 2.79 Å. The Li(8)-S(16) bond length is 2.58 Å. In the ninth Li site, Li(9) is bonded in a single-bond geometry to one Li(4) atom. In the tenth Li site, Li(10) is bonded in a distorted L-shaped geometry to one Li(6) and one Br(3) atom. The Li(10)-Br(3) bond length is 2.83 Å. In the eleventh Li site, Li(11) is bonded in a distorted single-bond geometry to one Li(18), one S(10), one S(16), and one S(5) atom. The Li(11)-Li(18) bond length is 1.16 Å. The Li(11)-S(10) bond length is 2.49 Å. The Li(11)-S(16) bond length is 1.64 Å. The Li(11)-S(5) bond length is 2.57 Å. In the twelfth Li site, Li(12) is bonded in a distorted single-bond geometry to one Li(16), one Si(1), and one S(14) atom. The Li(12)-Li(16) bond length is 1.29 Å. The Li(12)-Si(1) bond length is 1.97 Å. The Li(12)-S(14) bond length is 1.01 Å. In the thirteenth Li site, Li(13) is bonded in a single-bond geometry to one Li(19) and one Br(6) atom. The Li(13)-Li(19) bond length is 1.24 Å. The Li(13)-Br(6) bond length is 0.83 Å. In the fourteenth Li site, Li(14) is bonded in a 4-coordinate geometry to one Li(27), one S(16), one S(5), and one Br(7) atom. The Li(14)-Li(27) bond length is 1.41 Å. The Li(14)-S(16) bond length is 2.73 Å. The Li(14)-S(5) bond length is 2.88 Å. The Li(14)-Br(7) bond length is 2.96 Å. In the fifteenth Li site, Li(15) is bonded in a distorted water-like geometry to one Li(17), one Li(23), one S(11), and one Br(2) atom. The Li(15)-Li(17) bond length is 2.04 Å. The Li(15)-Li(23) bond length is 1.76 Å. The Li(15)-S(11) bond length is 2.11 Å. The Li(15)-Br(2) bond length is 2.20 Å. In the sixteenth Li site, Li(16) is bonded in a distorted bent 120 degrees geometry to one Li(12) and one S(12) atom. The Li(16)-S(12) bond length is 2.56 Å. In the seventeenth Li site, Li(17) is bonded in a 5-coordinate geometry to one Li(15), one Li(22), one S(15), one Br(2), and one Br(4) atom. The Li(17)-Li(22) bond length is 1.70 Å. The Li(17)-S(15) bond length is 1.93 Å. The Li(17)-Br(2) bond length is 2.69 Å. The Li(17)-Br(4) bond length is 2.30 Å. In the eighteenth Li site, Li(18) is bonded in a distorted water-like geometry to one Li(11), one Li(23), and one Br(4) atom. The Li(18)-Li(23) bond length is 2.17 Å. The Li(18)-Br(4) bond length is 2.64 Å. In the nineteenth Li site, Li(19) is bonded in a 4-coordinate geometry to one Li(13), one Li(2), one S(10), and one Br(6) atom. The Li(19)-S(10) bond length is 2.56 Å. The Li(19)-Br(6) bond length is 1.52 Å. In the twentieth Li site, Li(20) is bonded in a distorted single-bond geometry to one Li(21), one Li(28), one S(12), and one S(4) atom. The Li(20)-Li(21) bond length is 2.02 Å. The Li(20)-Li(28) bond length is 2.35 Å. The Li(20)-S(12) bond length is 2.48 Å. The Li(20)-S(4) bond length is 1.39 Å. In the twenty-first Li site, Li(21) is bonded in a 5-coordinate geometry to one Li(20), one Si(1), one S(15), one S(4), and one Br(4) atom. The Li(21)-Si(1) bond length is 2.08 Å. The Li(21)-S(15) bond length is 2.58 Å. The Li(21)-S(4) bond length is 2.05 Å. The Li(21)-Br(4) bond length is 2.30 Å. In the twenty-second Li site, Li(22) is bonded in a distorted L-shaped geometry to one Li(17) and one S(11) atom. The Li(22)-S(11) bond length is 2.46 Å. In the twenty-third Li site, Li(23) is bonded in a 2-coordinate geometry to one Li(15) and one Li(18) atom. In the twenty-fourth Li site, Li(24) is bonded in a 1-coordinate geometry to one Li(7), one S(2), one S(9), and one Br(8) atom. The Li(24)-S(2) bond length is 1.57 Å. The Li(24)-S(9) bond length is 1.71 Å. The Li(24)-Br(8) bond length is 2.30 Å. In the twenty-fifth Li site, Li(25) is bonded in a distorted single-bond geometry to one Li(6) and one S(14) atom. The Li(25)-S(14) bond length is 2.17 Å. In the twenty-sixth Li site, Li(26) is bonded in a 1-coordinate geometry to one S(11), one Br(3), one Br(5), and one Br(8) atom. The Li(26)-S(11) bond length is 2.89 Å. The Li(26)-Br(3) bond length is 1.40 Å. The Li(26)-Br(5) bond length is 2.02 Å. The Li(26)-Br(8) bond length is 1.87 Å. In the twenty-seventh Li site, Li(27) is bonded in a trigonal non-coplanar geometry to one Li(14), one S(1), and one S(10) atom. The Li(27)-S(1) bond length is 2.65 Å. The Li(27)-S(10) bond length is 2.71 Å. In the twenty-eighth Li site, Li(28) is bonded in a 5-coordinate geometry to one Li(20), one Ge(1), one S(12), one Br(3), and one Br(5) atom. The Li(28)-Ge(1) bond length is 3.01 Å. The Li(28)-S(12) bond length is 2.40 Å. The Li(28)-Br(3) bond length is 2.66 Å. The Li(28)-Br(5) bond length is 2.85 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 3-coordinate geometry to one Li(28), one S(8), one Br(1), one Br(2), and one Br(3) atom. The Ge(1)-S(8) bond length is 2.08 Å. The Ge(1)-Br(1) bond length is 2.82 Å. The Ge(1)-Br(2) bond length is 2.46 Å. The Ge(1)-Br(3) bond length is 2.15 Å. In the second Ge site, Ge(2) is bonded in a 2-coordinate geometry to one S(1) and one Br(7) atom. The Ge(2)-S(1) bond length is 1.74 Å. The Ge(2)-Br(7) bond length is 1.73 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 3-coordinate geometry to one Li(12), one Li(21), and one Br(4) atom. The Si(1)-Br(4) bond length is 1.57 Å. In the second Si site, Si(2) is bonded in a water-like geometry to one Li(1) and one S(3) atom. The Si(2)-S(3) bond length is 1.82 Å. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Li(27), one Li(7), and one Ge(2) atom. In the second S site, S(2) is bonded in a distorted L-shaped geometry to one Li(24), one Li(7), and one S(9) atom. The S(2)-S(9) bond length is 0.78 Å. In the third S site, S(3) is bonded in a 1-coordinate geometry to one Si(2) atom. In the fourth S site, S(4) is bonded in a distorted single-bond geometry to one Li(20), one Li(21), and one Li(7) atom. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Li(11), one Li(14), one S(16), one S(6), and one S(8) atom. The S(5)-S(16) bond length is 1.81 Å. The S(5)-S(6) bond length is 1.81 Å. The S(5)-S(8) bond length is 1.87 Å. In the sixth S site, S(6) is bonded in a distorted single-bond geometry to one S(5) and one S(7) atom. The S(6)-S(7) bond length is 0.49 Å. In the seventh S site, S(7) is bonded in a 2-coordinate geometry to one Li(5) and one S(6) atom. In the eighth S site, S(8) is bonded in a 2-coordinate geometry to one Ge(1) and one S(5) atom. In the ninth S site, S(9) is bonded in a 2-coordinate geometry to one Li(24), one Li(7), one S(13), one S(2), and one Br(1) atom. The S(9)-S(13) bond length is 2.01 Å. The S(9)-Br(1) bond length is 2.31 Å. In the tenth S site, S(10) is bonded in a 4-coordinate geometry to one Li(11), one Li(19), one Li(27), and one Br(4) atom. The S(10)-Br(4) bond length is 2.62 Å. In the eleventh S site, S(11) is bonded in a 4-coordinate geometry to one Li(15), one Li(22), one Li(26), and one Li(4) atom. In the twelfth S site, S(12) is bonded in a 5-coordinate geometry to one Li(1), one Li(16), one Li(20), one Li(28), and one Li(8) atom. In the thirteenth S site, S(13) is bonded in a 2-coordinate geometry to one S(9) and one Br(1) atom. The S(13)-Br(1) bond length is 2.31 Å. In the fourteenth S site, S(14) is bonded in a distorted single-bond geometry to one Li(12) and one Li(25) atom. In the fifteenth S site, S(15) is bonded in a distorted single-bond geometry to one Li(17), one Li(21), and one Br(4) atom. The S(15)-Br(4) bond length is 2.24 Å. In the sixteenth S site, S(16) is bonded in a single-bond geometry to one Li(11), one Li(14), one Li(8), and one S(5) atom. There are eight inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to one Ge(1), one S(13), and one S(9) atom. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to one Li(15), one Li(17), and one Ge(1) atom. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to one Li(10), one Li(26), one Li(28), and one Ge(1) atom. In the fourth Br site, Br(4) is bonded in a 1-coordinate geometry to one Li(17), one Li(18), one Li(21), one Si(1), one S(10), and one S(15) atom. In the fifth Br site, Br(5) is bonded in a 3-coordinate geometry to one Li(26), one Li(28), and one Br(8) atom. The Br(5)-Br(8) bond length is 1.81 Å. In the sixth Br site, Br(6) is bonded in a single-bond geometry to one Li(13), one Li(19), and one Li(5) atom. In the seventh Br site, Br(7) is bonded in a distorted single-bond geometry to one Li(14) and one Ge(2) atom. In the eighth Br site, Br(8) is bonded in a 3-coordinate geometry to one Li(24), one Li(26), one Li(3), and one Br(5) atom.