data_Li16SnGeSe12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.7
_cell_length_b   10.78
_cell_length_c   10.81
_cell_angle_alpha   88.26
_cell_angle_beta   85.95
_cell_angle_gamma   87.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li16SnGeSe12
_chemical_formula_sum   'Li32 Sn2 Ge2 Se24'
_cell_volume   1243.08
_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  0.35  0.95  0.69  1.0
  Li  Li1  1  0.55  0.53  0.23  1.0
  Li  Li2  1  0.84  0.1  0.28  1.0
  Li  Li3  1  0.78  0.43  0.27  1.0
  Li  Li4  1  0.55  0.38  0.51  1.0
  Li  Li5  1  0.41  0.8  0.59  1.0
  Li  Li6  1  0.73  0.55  0.29  1.0
  Li  Li7  1  0.31  0.97  0.36  1.0
  Li  Li8  1  0.84  0.65  0.96  1.0
  Li  Li9  1  0.53  0.11  0.35  1.0
  Li  Li10  1  0.24  0.83  0.39  1.0
  Li  Li11  1  0.68  0.23  0.72  1.0
  Li  Li12  1  0.94  0.67  0.33  1.0
  Li  Li13  1  0.62  0.21  0.64  1.0
  Li  Li14  1  0.0  0.9  0.85  1.0
  Li  Li15  1  0.78  0.32  0.12  1.0
  Li  Li16  1  0.35  0.6  0.43  1.0
  Li  Li17  1  0.98  0.36  0.84  1.0
  Li  Li18  1  0.81  0.23  0.3  1.0
  Li  Li19  1  0.25  0.16  0.19  1.0
  Li  Li20  1  0.19  0.41  0.35  1.0
  Li  Li21  1  0.29  0.5  0.76  1.0
  Li  Li22  1  0.62  0.79  0.81  1.0
  Li  Li23  1  0.91  0.98  0.1  1.0
  Li  Li24  1  0.62  0.62  0.45  1.0
  Li  Li25  1  0.52  0.73  0.32  1.0
  Li  Li26  1  0.18  0.95  0.73  1.0
  Li  Li27  1  0.75  0.97  0.17  1.0
  Li  Li28  1  0.15  0.86  0.05  1.0
  Li  Li29  1  0.84  0.77  0.61  1.0
  Li  Li30  1  0.89  0.32  0.59  1.0
  Li  Li31  1  0.64  0.49  0.53  1.0
  Sn  Sn38  1  0.94  0.42  0.11  1.0
  Sn  Sn39  1  0.87  0.49  0.6  1.0
  Ge  Ge36  1  0.87  0.82  0.53  1.0
  Ge  Ge37  1  0.91  0.66  0.16  1.0
  Se  Se32  1  0.18  0.31  0.47  1.0
  Se  Se33  1  0.68  0.76  0.53  1.0
  Se  Se34  1  0.72  0.47  0.79  1.0
  Se  Se35  1  0.78  0.49  0.21  1.0
  Se  Se40  1  0.58  0.49  0.48  1.0
  Se  Se41  1  0.86  0.27  0.12  1.0
  Se  Se42  1  0.02  0.51  0.26  1.0
  Se  Se43  1  0.46  0.75  0.17  1.0
  Se  Se44  1  0.35  0.85  0.62  1.0
  Se  Se45  1  0.62  0.29  0.07  1.0
  Se  Se46  1  0.22  0.64  0.64  1.0
  Se  Se47  1  0.19  0.04  0.82  1.0
  Se  Se48  1  0.51  0.63  0.81  1.0
  Se  Se49  1  0.93  0.61  0.49  1.0
  Se  Se50  1  0.37  0.14  0.37  1.0
  Se  Se51  1  0.05  0.99  0.19  1.0
  Se  Se52  1  0.85  0.34  0.13  1.0
  Se  Se53  1  0.72  0.04  0.62  1.0
  Se  Se54  1  0.53  0.03  0.97  1.0
  Se  Se55  1  0.35  0.46  0.4  1.0
  Se  Se56  1  0.39  0.7  0.23  1.0
  Se  Se57  1  0.73  0.98  0.86  1.0
  Se  Se58  1  0.18  0.57  0.7  1.0
  Se  Se59  1  0.17  0.06  0.76  1.0

data_Li16SnGeSe12
_symmetry_space_group_name_H-M   P1
_cell_length_a   10.7
_cell_length_b   10.78
_cell_length_c   10.81
_cell_angle_alpha   88.26
_cell_angle_beta   85.95
_cell_angle_gamma   87.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li16SnGeSe12
_chemical_formula_sum   'Li32 Sn2 Ge2 Se24'
_cell_volume   1243.08
_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  0.0  0.9  0.85  1.0
  Li  Li1  1  0.15  0.86  0.05  1.0
  Li  Li2  1  0.18  0.95  0.73  1.0
  Li  Li3  1  0.19  0.41  0.35  1.0
  Li  Li4  1  0.24  0.83  0.39  1.0
  Li  Li5  1  0.25  0.16  0.19  1.0
  Li  Li6  1  0.29  0.5  0.76  1.0
  Li  Li7  1  0.31  0.97  0.36  1.0
  Li  Li8  1  0.35  0.6  0.43  1.0
  Li  Li9  1  0.35  0.95  0.69  1.0
  Li  Li10  1  0.41  0.8  0.59  1.0
  Li  Li11  1  0.52  0.73  0.32  1.0
  Li  Li12  1  0.53  0.11  0.35  1.0
  Li  Li13  1  0.55  0.38  0.51  1.0
  Li  Li14  1  0.55  0.53  0.23  1.0
  Li  Li15  1  0.62  0.79  0.81  1.0
  Li  Li16  1  0.62  0.62  0.45  1.0
  Li  Li17  1  0.62  0.21  0.64  1.0
  Li  Li18  1  0.64  0.49  0.53  1.0
  Li  Li19  1  0.68  0.23  0.72  1.0
  Li  Li20  1  0.73  0.55  0.29  1.0
  Li  Li21  1  0.75  0.97  0.17  1.0
  Li  Li22  1  0.78  0.43  0.27  1.0
  Li  Li23  1  0.78  0.32  0.12  1.0
  Li  Li24  1  0.81  0.23  0.3  1.0
  Li  Li25  1  0.84  0.77  0.61  1.0
  Li  Li26  1  0.84  0.65  0.96  1.0
  Li  Li27  1  0.84  0.1  0.28  1.0
  Li  Li28  1  0.89  0.32  0.59  1.0
  Li  Li29  1  0.91  0.98  0.1  1.0
  Li  Li30  1  0.94  0.67  0.33  1.0
  Li  Li31  1  0.98  0.36  0.84  1.0
  Sn  Sn32  1  0.87  0.49  0.6  1.0
  Sn  Sn33  1  0.94  0.42  0.11  1.0
  Ge  Ge34  1  0.87  0.82  0.53  1.0
  Ge  Ge35  1  0.91  0.66  0.16  1.0
  Se  Se36  1  0.02  0.51  0.26  1.0
  Se  Se37  1  0.05  0.99  0.19  1.0
  Se  Se38  1  0.17  0.06  0.76  1.0
  Se  Se39  1  0.18  0.57  0.7  1.0
  Se  Se40  1  0.18  0.31  0.47  1.0
  Se  Se41  1  0.19  0.04  0.82  1.0
  Se  Se42  1  0.22  0.64  0.64  1.0
  Se  Se43  1  0.35  0.85  0.62  1.0
  Se  Se44  1  0.35  0.46  0.4  1.0
  Se  Se45  1  0.37  0.14  0.37  1.0
  Se  Se46  1  0.39  0.7  0.23  1.0
  Se  Se47  1  0.46  0.75  0.17  1.0
  Se  Se48  1  0.51  0.63  0.81  1.0
  Se  Se49  1  0.53  0.03  0.97  1.0
  Se  Se50  1  0.58  0.49  0.48  1.0
  Se  Se51  1  0.62  0.29  0.07  1.0
  Se  Se52  1  0.68  0.76  0.53  1.0
  Se  Se53  1  0.72  0.47  0.79  1.0
  Se  Se54  1  0.72  0.04  0.62  1.0
  Se  Se55  1  0.73  0.98  0.86  1.0
  Se  Se56  1  0.78  0.49  0.21  1.0
  Se  Se57  1  0.85  0.34  0.13  1.0
  Se  Se58  1  0.86  0.27  0.12  1.0
  Se  Se59  1  0.93  0.61  0.49  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 Sn Sn Ge Ge Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se
Li16SnGeSe12 crystallizes in the triclinic P1 space group. There are thirty-two inequivalent Li sites. In the first Li site, Li(1) is bonded in a single-bond geometry to one Se(9) atom. The Li(1)-Se(9) bond length is 1.30 Å. In the second Li site, Li(2) is bonded in a 8-coordinate geometry to one Li(26), one Li(7), one Se(10), one Se(20), one Se(21), one Se(4), one Se(5), and one Se(8) atom. The Li(2)-Li(26) bond length is 2.43 Å. The Li(2)-Li(7) bond length is 2.09 Å. The Li(2)-Se(10) bond length is 3.17 Å. The Li(2)-Se(20) bond length is 2.87 Å. The Li(2)-Se(21) bond length is 2.46 Å. The Li(2)-Se(4) bond length is 2.39 Å. The Li(2)-Se(5) bond length is 2.79 Å. The Li(2)-Se(8) bond length is 2.66 Å. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one Li(19), one Li(24), one Li(28), one Se(16), and one Se(6) atom. The Li(3)-Li(19) bond length is 1.42 Å. The Li(3)-Li(24) bond length is 2.42 Å. The Li(3)-Li(28) bond length is 2.20 Å. The Li(3)-Se(16) bond length is 2.54 Å. The Li(3)-Se(6) bond length is 2.45 Å. In the fourth Li site, Li(4) is bonded in a single-bond geometry to one Se(4) and one Se(7) atom. The Li(4)-Se(4) bond length is 0.87 Å. The Li(4)-Se(7) bond length is 2.71 Å. In the fifth Li site, Li(5) is bonded in a single-bond geometry to one Se(5) atom. The Li(5)-Se(5) bond length is 1.31 Å. In the sixth Li site, Li(6) is bonded in a single-bond geometry to one Se(11) and one Se(9) atom. The Li(6)-Se(11) bond length is 2.65 Å. The Li(6)-Se(9) bond length is 0.93 Å. In the seventh Li site, Li(7) is bonded in a single-bond geometry to one Li(2) and one Se(4) atom. The Li(7)-Se(4) bond length is 1.11 Å. In the eighth Li site, Li(8) is bonded in a distorted single-bond geometry to one Li(11) and one Se(15) atom. The Li(8)-Li(11) bond length is 1.72 Å. The Li(8)-Se(15) bond length is 2.04 Å. In the ninth Li site, Li(9) is bonded in a distorted single-bond geometry to one Ge(2) and one Se(3) atom. The Li(9)-Ge(2) bond length is 2.38 Å. The Li(9)-Se(3) bond length is 3.15 Å. In the tenth Li site, Li(10) is bonded in a single-bond geometry to one Se(15) atom. The Li(10)-Se(15) bond length is 1.79 Å. In the eleventh Li site, Li(11) is bonded in a 3-coordinate geometry to one Li(8), one Se(21), and one Se(9) atom. The Li(11)-Se(21) bond length is 2.67 Å. The Li(11)-Se(9) bond length is 2.88 Å. In the twelfth Li site, Li(12) is bonded in a 5-coordinate geometry to one Li(14), one Li(31), one Se(18), one Se(22), and one Se(3) atom. The Li(12)-Li(14) bond length is 1.20 Å. The Li(12)-Li(31) bond length is 2.80 Å. The Li(12)-Se(18) bond length is 2.38 Å. The Li(12)-Se(22) bond length is 3.09 Å. The Li(12)-Se(3) bond length is 2.72 Å. In the thirteenth Li site, Li(13) is bonded in a 3-coordinate geometry to one Ge(2), one Se(14), and one Se(7) atom. The Li(13)-Ge(2) bond length is 1.86 Å. The Li(13)-Se(14) bond length is 1.83 Å. The Li(13)-Se(7) bond length is 1.99 Å. In the fourteenth Li site, Li(14) is bonded in a distorted L-shaped geometry to one Li(12) and one Se(18) atom. The Li(14)-Se(18) bond length is 2.07 Å. In the fifteenth Li site, Li(15) is bonded in a 6-coordinate geometry to one Li(24), one Li(27), one Li(29), one Se(12), one Se(22), and one Se(24) atom. The Li(15)-Li(24) bond length is 2.89 Å. The Li(15)-Li(27) bond length is 2.31 Å. The Li(15)-Li(29) bond length is 2.72 Å. The Li(15)-Se(12) bond length is 2.57 Å. The Li(15)-Se(22) bond length is 2.94 Å. The Li(15)-Se(24) bond length is 2.64 Å. In the sixteenth Li site, Li(16) is bonded in a 3-coordinate geometry to one Se(10), one Se(17), and one Se(6) atom. The Li(16)-Se(10) bond length is 1.87 Å. The Li(16)-Se(17) bond length is 0.89 Å. The Li(16)-Se(6) bond length is 0.98 Å. In the seventeenth Li site, Li(17) is bonded in a distorted single-bond geometry to one Se(11), one Se(20), and one Se(21) atom. The Li(17)-Se(11) bond length is 2.55 Å. The Li(17)-Se(20) bond length is 1.55 Å. The Li(17)-Se(21) bond length is 2.45 Å. In the eighteenth Li site, Li(18) is bonded in a distorted L-shaped geometry to one Sn(1) and one Se(3) atom. The Li(18)-Sn(1) bond length is 2.94 Å. The Li(18)-Se(3) bond length is 3.09 Å. In the nineteenth Li site, Li(19) is bonded in a 2-coordinate geometry to one Li(3) and one Se(6) atom. The Li(19)-Se(6) bond length is 2.04 Å. In the twentieth Li site, Li(20) is bonded in a bent 120 degrees geometry to one Se(15) and one Se(16) atom. The Li(20)-Se(15) bond length is 2.41 Å. The Li(20)-Se(16) bond length is 2.84 Å. In the twenty-first Li site, Li(21) is bonded in a 3-coordinate geometry to one Se(1), one Se(20), and one Se(7) atom. The Li(21)-Se(1) bond length is 1.61 Å. The Li(21)-Se(20) bond length is 1.88 Å. The Li(21)-Se(7) bond length is 2.38 Å. In the twenty-second Li site, Li(22) is bonded in a distorted single-bond geometry to one Se(11), one Se(13), and one Se(23) atom. The Li(22)-Se(11) bond length is 2.14 Å. The Li(22)-Se(13) bond length is 2.85 Å. The Li(22)-Se(23) bond length is 1.63 Å. In the twenty-third Li site, Li(23) is bonded in a distorted linear geometry to one Se(13) and one Se(22) atom. The Li(23)-Se(13) bond length is 2.08 Å. The Li(23)-Se(22) bond length is 2.56 Å. In the twenty-fourth Li site, Li(24) is bonded in a distorted single-bond geometry to one Li(15), one Li(28), one Li(3), and one Se(16) atom. The Li(24)-Li(28) bond length is 1.86 Å. The Li(24)-Se(16) bond length is 1.82 Å. In the twenty-fifth Li site, Li(25) is bonded in a distorted bent 150 degrees geometry to one Se(2) and one Se(5) atom. The Li(25)-Se(2) bond length is 1.85 Å. The Li(25)-Se(5) bond length is 1.48 Å. In the twenty-sixth Li site, Li(26) is bonded in a 2-coordinate geometry to one Li(2), one Se(21), and one Se(8) atom. The Li(26)-Se(21) bond length is 1.71 Å. The Li(26)-Se(8) bond length is 1.71 Å. In the twenty-seventh Li site, Li(27) is bonded in a 2-coordinate geometry to one Li(15), one Se(12), and one Se(24) atom. The Li(27)-Se(12) bond length is 1.36 Å. The Li(27)-Se(24) bond length is 1.16 Å. In the twenty-eighth Li site, Li(28) is bonded in a 2-coordinate geometry to one Li(24) and one Li(3) atom. In the twenty-ninth Li site, Li(29) is bonded in a distorted single-bond geometry to one Li(15) and one Se(16) atom. The Li(29)-Se(16) bond length is 2.34 Å. In the thirtieth Li site, Li(30) is bonded in a distorted single-bond geometry to one Ge(1), one Se(14), and one Se(2) atom. The Li(30)-Ge(1) bond length is 1.01 Å. The Li(30)-Se(14) bond length is 2.28 Å. The Li(30)-Se(2) bond length is 2.04 Å. In the thirty-first Li site, Li(31) is bonded in a single-bond geometry to one Li(12) and one Sn(2) atom. The Li(31)-Sn(2) bond length is 1.90 Å. In the thirty-second Li site, Li(32) is bonded in a single-bond geometry to one Sn(2), one Se(3), and one Se(5) atom. The Li(32)-Sn(2) bond length is 2.54 Å. The Li(32)-Se(3) bond length is 2.92 Å. The Li(32)-Se(5) bond length is 0.90 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a distorted single-bond geometry to one Li(18), one Se(17), and one Se(7) atom. The Sn(1)-Se(17) bond length is 1.30 Å. The Sn(1)-Se(7) bond length is 2.20 Å. In the second Sn site, Sn(2) is bonded in a 4-coordinate geometry to one Li(31), one Li(32), one Se(14), and one Se(3) atom. The Sn(2)-Se(14) bond length is 1.87 Å. The Sn(2)-Se(3) bond length is 2.45 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a single-bond geometry to one Li(30) and one Se(14) atom. The Ge(1)-Se(14) bond length is 2.33 Å. In the second Ge site, Ge(2) is bonded in a 2-coordinate geometry to one Li(13), one Li(9), and one Se(7) atom. The Ge(2)-Se(7) bond length is 2.29 Å. There are twenty-four inequivalent Se sites. In the first Se site, Se(1) is bonded in a single-bond geometry to one Li(21) atom. In the second Se site, Se(2) is bonded in a 2-coordinate geometry to one Li(25) and one Li(30) atom. In the third Se site, Se(3) is bonded in a 6-coordinate geometry to one Li(12), one Li(18), one Li(32), one Li(9), one Sn(2), and one Se(13) atom. The Se(3)-Se(13) bond length is 2.73 Å. In the fourth Se site, Se(4) is bonded in a distorted L-shaped geometry to one Li(2), one Li(4), and one Li(7) atom. In the fifth Se site, Se(5) is bonded in a distorted T-shaped geometry to one Li(2), one Li(25), one Li(32), and one Li(5) atom. In the sixth Se site, Se(6) is bonded in a 2-coordinate geometry to one Li(16), one Li(19), one Li(3), and one Se(17) atom. The Se(6)-Se(17) bond length is 0.77 Å. In the seventh Se site, Se(7) is bonded in a 5-coordinate geometry to one Li(13), one Li(21), one Li(4), one Sn(1), and one Ge(2) atom. In the eighth Se site, Se(8) is bonded in a 2-coordinate geometry to one Li(2), one Li(26), and one Se(21) atom. The Se(8)-Se(21) bond length is 1.05 Å. In the ninth Se site, Se(9) is bonded in a 2-coordinate geometry to one Li(1), one Li(11), and one Li(6) atom. In the tenth Se site, Se(10) is bonded in a single-bond geometry to one Li(16) and one Li(2) atom. In the eleventh Se site, Se(11) is bonded in a 4-coordinate geometry to one Li(17), one Li(22), one Li(6), and one Se(23) atom. The Se(11)-Se(23) bond length is 1.10 Å. In the twelfth Se site, Se(12) is bonded in a 2-coordinate geometry to one Li(15), one Li(27), and one Se(24) atom. The Se(12)-Se(24) bond length is 0.72 Å. In the thirteenth Se site, Se(13) is bonded in a distorted bent 150 degrees geometry to one Li(22), one Li(23), and one Se(3) atom. In the fourteenth Se site, Se(14) is bonded in a 4-coordinate geometry to one Li(13), one Li(30), one Sn(2), and one Ge(1) atom. In the fifteenth Se site, Se(15) is bonded in a 3-coordinate geometry to one Li(10), one Li(20), and one Li(8) atom. In the sixteenth Se site, Se(16) is bonded in a 4-coordinate geometry to one Li(20), one Li(24), one Li(29), and one Li(3) atom. In the seventeenth Se site, Se(17) is bonded in a 1-coordinate geometry to one Li(16), one Sn(1), and one Se(6) atom. In the eighteenth Se site, Se(18) is bonded in a distorted single-bond geometry to one Li(12) and one Li(14) atom. In the nineteenth Se site, Se(19) is bonded in a distorted single-bond geometry to one Se(22) atom. The Se(19)-Se(22) bond length is 2.53 Å. In the twentieth Se site, Se(20) is bonded in a 2-coordinate geometry to one Li(17), one Li(2), and one Li(21) atom. In the twenty-first Se site, Se(21) is bonded in a 5-coordinate geometry to one Li(11), one Li(17), one Li(2), one Li(26), and one Se(8) atom. In the twenty-second Se site, Se(22) is bonded in a 2-coordinate geometry to one Li(12), one Li(15), one Li(23), and one Se(19) atom. In the twenty-third Se site, Se(23) is bonded in a water-like geometry to one Li(22) and one Se(11) atom. In the twenty-fourth Se site, Se(24) is bonded in a distorted L-shaped geometry to one Li(15), one Li(27), and one Se(12) atom.