data_Li18SiSnSe12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.75
_cell_length_b   10.86
_cell_length_c   11.0
_cell_angle_alpha   96.58
_cell_angle_beta   91.45
_cell_angle_gamma   91.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li18SiSnSe12
_chemical_formula_sum   'Li36 Si2 Sn2 Se24'
_cell_volume   1275.19
_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  0.8  0.25  0.9  1.0
  Li  Li1  1  0.21  0.64  0.27  1.0
  Li  Li2  1  0.88  0.9  0.84  1.0
  Li  Li3  1  0.93  0.03  0.16  1.0
  Li  Li4  1  1.0  0.89  0.48  1.0
  Li  Li5  1  0.27  0.45  0.32  1.0
  Li  Li6  1  1.0  0.73  0.03  1.0
  Li  Li7  1  0.77  0.26  0.5  1.0
  Li  Li8  1  0.76  0.83  0.26  1.0
  Li  Li9  1  0.19  0.62  0.37  1.0
  Li  Li10  1  0.26  0.55  0.25  1.0
  Li  Li11  1  0.41  0.69  0.61  1.0
  Li  Li12  1  0.54  0.05  0.93  1.0
  Li  Li13  1  0.17  0.02  0.86  1.0
  Li  Li14  1  0.62  0.94  0.69  1.0
  Li  Li15  1  0.35  0.93  0.97  1.0
  Li  Li16  1  0.2  0.76  0.61  1.0
  Li  Li17  1  0.67  0.28  0.28  1.0
  Li  Li18  1  0.91  0.26  0.54  1.0
  Li  Li19  1  0.62  0.6  0.07  1.0
  Li  Li20  1  0.51  0.74  0.07  1.0
  Li  Li21  1  0.11  0.19  0.22  1.0
  Li  Li22  1  0.97  0.17  0.87  1.0
  Li  Li23  1  0.18  0.46  0.39  1.0
  Li  Li24  1  0.26  0.78  0.6  1.0
  Li  Li25  1  0.61  0.07  0.36  1.0
  Li  Li26  1  0.52  0.48  0.86  1.0
  Li  Li27  1  0.79  0.94  0.39  1.0
  Li  Li28  1  0.11  0.68  0.45  1.0
  Li  Li29  1  0.94  0.76  0.97  1.0
  Li  Li30  1  0.89  0.37  0.18  1.0
  Li  Li31  1  0.91  0.96  0.76  1.0
  Li  Li32  1  0.79  0.13  0.74  1.0
  Li  Li33  1  0.83  0.25  0.62  1.0
  Li  Li34  1  0.52  0.8  0.6  1.0
  Li  Li35  1  0.86  0.3  0.1  1.0
  Si  Si40  1  0.07  0.88  0.89  1.0
  Si  Si41  1  0.95  0.54  0.07  1.0
  Sn  Sn42  1  0.48  0.55  0.5  1.0
  Sn  Sn43  1  0.78  0.06  0.56  1.0
  Se  Se36  1  0.31  0.12  0.05  1.0
  Se  Se37  1  0.51  0.09  0.44  1.0
  Se  Se38  1  0.6  0.19  0.69  1.0
  Se  Se39  1  0.05  0.98  0.49  1.0
  Se  Se44  1  0.78  0.27  0.2  1.0
  Se  Se45  1  0.76  0.31  0.47  1.0
  Se  Se46  1  0.33  0.76  0.49  1.0
  Se  Se47  1  0.37  0.32  0.62  1.0
  Se  Se48  1  0.94  0.73  0.74  1.0
  Se  Se49  1  0.19  0.82  0.25  1.0
  Se  Se50  1  0.21  0.33  0.58  1.0
  Se  Se51  1  0.31  0.93  0.54  1.0
  Se  Se52  1  0.25  0.03  0.99  1.0
  Se  Se53  1  0.22  0.78  0.94  1.0
  Se  Se54  1  0.64  0.42  0.54  1.0
  Se  Se55  1  0.18  0.65  0.8  1.0
  Se  Se56  1  0.0  0.8  0.29  1.0
  Se  Se57  1  0.47  0.96  0.71  1.0
  Se  Se58  1  0.38  0.92  0.28  1.0
  Se  Se59  1  0.27  0.57  0.96  1.0
  Se  Se60  1  0.22  0.74  0.16  1.0
  Se  Se61  1  0.16  0.13  0.71  1.0
  Se  Se62  1  0.48  0.24  0.31  1.0
  Se  Se63  1  0.91  0.78  0.72  1.0

data_Li18SiSnSe12
_symmetry_space_group_name_H-M   P1
_cell_length_a   10.75
_cell_length_b   10.86
_cell_length_c   11.0
_cell_angle_alpha   96.58
_cell_angle_beta   91.45
_cell_angle_gamma   91.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li18SiSnSe12
_chemical_formula_sum   'Li36 Si2 Sn2 Se24'
_cell_volume   1275.19
_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  0.68  0.45  1.0
  Li  Li1  1  0.11  0.19  0.22  1.0
  Li  Li2  1  0.17  0.02  0.86  1.0
  Li  Li3  1  0.18  0.46  0.39  1.0
  Li  Li4  1  0.19  0.62  0.37  1.0
  Li  Li5  1  0.2  0.76  0.61  1.0
  Li  Li6  1  0.21  0.64  0.27  1.0
  Li  Li7  1  0.26  0.78  0.6  1.0
  Li  Li8  1  0.26  0.55  0.25  1.0
  Li  Li9  1  0.27  0.45  0.32  1.0
  Li  Li10  1  0.35  0.93  0.97  1.0
  Li  Li11  1  0.41  0.69  0.61  1.0
  Li  Li12  1  0.51  0.74  0.07  1.0
  Li  Li13  1  0.52  0.48  0.86  1.0
  Li  Li14  1  0.52  0.8  0.6  1.0
  Li  Li15  1  0.54  0.05  0.93  1.0
  Li  Li16  1  0.61  0.07  0.36  1.0
  Li  Li17  1  0.62  0.6  0.07  1.0
  Li  Li18  1  0.62  0.94  0.69  1.0
  Li  Li19  1  0.67  0.28  0.28  1.0
  Li  Li20  1  0.76  0.83  0.26  1.0
  Li  Li21  1  0.77  0.26  0.5  1.0
  Li  Li22  1  0.79  0.13  0.74  1.0
  Li  Li23  1  0.79  0.94  0.39  1.0
  Li  Li24  1  0.8  0.25  0.9  1.0
  Li  Li25  1  0.83  0.25  0.62  1.0
  Li  Li26  1  0.86  0.3  0.1  1.0
  Li  Li27  1  0.88  0.9  0.84  1.0
  Li  Li28  1  0.89  0.37  0.18  1.0
  Li  Li29  1  0.91  0.26  0.54  1.0
  Li  Li30  1  0.91  0.96  0.76  1.0
  Li  Li31  1  0.93  0.03  0.16  1.0
  Li  Li32  1  0.94  0.76  0.97  1.0
  Li  Li33  1  0.97  0.17  0.87  1.0
  Li  Li34  1  1.0  0.73  0.03  1.0
  Li  Li35  1  1.0  0.89  0.48  1.0
  Si  Si36  1  0.07  0.88  0.89  1.0
  Si  Si37  1  0.95  0.54  0.07  1.0
  Sn  Sn38  1  0.48  0.55  0.5  1.0
  Sn  Sn39  1  0.78  0.06  0.56  1.0
  Se  Se40  1  0.0  0.8  0.29  1.0
  Se  Se41  1  0.05  0.98  0.49  1.0
  Se  Se42  1  0.16  0.13  0.71  1.0
  Se  Se43  1  0.18  0.65  0.8  1.0
  Se  Se44  1  0.19  0.82  0.25  1.0
  Se  Se45  1  0.21  0.33  0.58  1.0
  Se  Se46  1  0.22  0.74  0.16  1.0
  Se  Se47  1  0.22  0.78  0.94  1.0
  Se  Se48  1  0.25  0.03  0.99  1.0
  Se  Se49  1  0.27  0.57  0.96  1.0
  Se  Se50  1  0.31  0.93  0.54  1.0
  Se  Se51  1  0.31  0.12  0.05  1.0
  Se  Se52  1  0.33  0.76  0.49  1.0
  Se  Se53  1  0.37  0.32  0.62  1.0
  Se  Se54  1  0.38  0.92  0.28  1.0
  Se  Se55  1  0.47  0.96  0.71  1.0
  Se  Se56  1  0.48  0.24  0.31  1.0
  Se  Se57  1  0.51  0.09  0.44  1.0
  Se  Se58  1  0.6  0.19  0.69  1.0
  Se  Se59  1  0.64  0.42  0.54  1.0
  Se  Se60  1  0.76  0.31  0.47  1.0
  Se  Se61  1  0.78  0.27  0.2  1.0
  Se  Se62  1  0.91  0.78  0.72  1.0
  Se  Se63  1  0.94  0.73  0.74  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 Si Si Sn Sn Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se Se
Li18SnSiSe12 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(23), one Li(33), one Li(36), and one Se(3) atom. The Li(1)-Li(23) bond length is 2.09 Å. The Li(1)-Li(33) bond length is 2.03 Å. The Li(1)-Li(36) bond length is 2.28 Å. The Li(1)-Se(3) bond length is 3.11 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one Li(10), one Li(11), one Se(10), and one Se(21) atom. The Li(2)-Li(10) bond length is 1.15 Å. The Li(2)-Li(11) bond length is 1.16 Å. The Li(2)-Se(10) bond length is 2.02 Å. The Li(2)-Se(21) bond length is 1.74 Å. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one Li(32), one Si(1), and one Se(24) atom. The Li(3)-Li(32) bond length is 1.17 Å. The Li(3)-Si(1) bond length is 2.12 Å. The Li(3)-Se(24) bond length is 1.84 Å. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one Li(22), one Se(17), and one Se(5) atom. The Li(4)-Li(22) bond length is 2.67 Å. The Li(4)-Se(17) bond length is 3.00 Å. The Li(4)-Se(5) bond length is 3.12 Å. In the fifth Li site, Li(5) is bonded in a distorted single-bond geometry to one Se(17) and one Se(4) atom. The Li(5)-Se(17) bond length is 2.24 Å. The Li(5)-Se(4) bond length is 1.13 Å. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one Li(11), one Li(24), one Sn(1), and one Se(23) atom. The Li(6)-Li(11) bond length is 1.42 Å. The Li(6)-Li(24) bond length is 1.31 Å. The Li(6)-Sn(1) bond length is 3.07 Å. The Li(6)-Se(23) bond length is 3.16 Å. In the seventh Li site, Li(7) is bonded in a 5-coordinate geometry to one Li(30), one Si(2), one Se(14), one Se(17), and one Se(21) atom. The Li(7)-Li(30) bond length is 0.96 Å. The Li(7)-Si(2) bond length is 2.16 Å. The Li(7)-Se(14) bond length is 2.72 Å. The Li(7)-Se(17) bond length is 2.85 Å. The Li(7)-Se(21) bond length is 2.73 Å. In the eighth Li site, Li(8) is bonded in a single-bond geometry to one Li(19), one Li(34), one Sn(2), and one Se(6) atom. The Li(8)-Li(19) bond length is 1.48 Å. The Li(8)-Li(34) bond length is 1.53 Å. The Li(8)-Sn(2) bond length is 2.33 Å. The Li(8)-Se(6) bond length is 0.64 Å. In the ninth Li site, Li(9) is bonded in a distorted L-shaped geometry to one Li(28) and one Se(17) atom. The Li(9)-Li(28) bond length is 1.71 Å. The Li(9)-Se(17) bond length is 2.68 Å. In the tenth Li site, Li(10) is bonded in a 5-coordinate geometry to one Li(11), one Li(2), one Li(24), one Li(29), and one Se(7) atom. The Li(10)-Li(11) bond length is 1.61 Å. The Li(10)-Li(24) bond length is 1.73 Å. The Li(10)-Li(29) bond length is 1.40 Å. The Li(10)-Se(7) bond length is 2.39 Å. In the eleventh Li site, Li(11) is bonded in a 1-coordinate geometry to one Li(10), one Li(2), and one Li(6) atom. In the twelfth Li site, Li(12) is bonded in a distorted L-shaped geometry to one Sn(1) and one Se(7) atom. The Li(12)-Sn(1) bond length is 2.00 Å. The Li(12)-Se(7) bond length is 1.87 Å. In the thirteenth Li site, Li(13) is bonded in a 3-coordinate geometry to one Li(16), one Se(1), and one Se(18) atom. The Li(13)-Li(16) bond length is 2.42 Å. The Li(13)-Se(1) bond length is 2.86 Å. The Li(13)-Se(18) bond length is 2.60 Å. In the fourteenth Li site, Li(14) is bonded in a 3-coordinate geometry to one Si(1), one Se(13), and one Se(22) atom. The Li(14)-Si(1) bond length is 1.87 Å. The Li(14)-Se(13) bond length is 1.65 Å. The Li(14)-Se(22) bond length is 2.16 Å. In the fifteenth Li site, Li(15) is bonded in a single-bond geometry to one Sn(2) and one Se(18) atom. The Li(15)-Sn(2) bond length is 2.69 Å. The Li(15)-Se(18) bond length is 1.65 Å. In the sixteenth Li site, Li(16) is bonded in a 2-coordinate geometry to one Li(13), one Se(1), one Se(13), and one Se(14) atom. The Li(16)-Se(1) bond length is 2.12 Å. The Li(16)-Se(13) bond length is 1.48 Å. The Li(16)-Se(14) bond length is 2.10 Å. In the seventeenth Li site, Li(17) is bonded in a 1-coordinate geometry to one Li(25), one Li(29), and one Se(16) atom. The Li(17)-Li(25) bond length is 0.60 Å. The Li(17)-Li(29) bond length is 2.08 Å. The Li(17)-Se(16) bond length is 2.59 Å. In the eighteenth Li site, Li(18) is bonded in a 3-coordinate geometry to one Se(23), one Se(5), and one Se(6) atom. The Li(18)-Se(23) bond length is 2.12 Å. The Li(18)-Se(5) bond length is 1.55 Å. The Li(18)-Se(6) bond length is 2.26 Å. In the nineteenth Li site, Li(19) is bonded in a 5-coordinate geometry to one Li(34), one Li(8), one Sn(2), one Se(11), and one Se(6) atom. The Li(19)-Li(34) bond length is 1.28 Å. The Li(19)-Sn(2) bond length is 2.56 Å. The Li(19)-Se(11) bond length is 3.28 Å. The Li(19)-Se(6) bond length is 1.81 Å. In the twentieth Li site, Li(20) is bonded in a distorted L-shaped geometry to one Li(21) and one Li(27) atom. The Li(20)-Li(21) bond length is 1.95 Å. The Li(20)-Li(27) bond length is 2.65 Å. In the twenty-first Li site, Li(21) is bonded in a 2-coordinate geometry to one Li(20) and one Se(19) atom. The Li(21)-Se(19) bond length is 3.18 Å. In the twenty-second Li site, Li(22) is bonded in a distorted single-bond geometry to one Li(4) and one Se(1) atom. The Li(22)-Se(1) bond length is 2.97 Å. In the twenty-third Li site, Li(23) is bonded in a 1-coordinate geometry to one Li(1) and one Se(22) atom. The Li(23)-Se(22) bond length is 2.69 Å. In the twenty-fourth Li site, Li(24) is bonded in a 3-coordinate geometry to one Li(10), one Li(6), and one Se(11) atom. The Li(24)-Se(11) bond length is 2.67 Å. In the twenty-fifth Li site, Li(25) is bonded in a 3-coordinate geometry to one Li(17), one Se(12), and one Se(7) atom. The Li(25)-Se(12) bond length is 1.92 Å. The Li(25)-Se(7) bond length is 1.48 Å. In the twenty-sixth Li site, Li(26) is bonded in a single-bond geometry to one Se(19) and one Se(2) atom. The Li(26)-Se(19) bond length is 2.99 Å. The Li(26)-Se(2) bond length is 1.37 Å. In the twenty-seventh Li site, Li(27) is bonded in a distorted single-bond geometry to one Li(20) and one Se(20) atom. The Li(27)-Se(20) bond length is 2.98 Å. In the twenty-eighth Li site, Li(28) is bonded in a 1-coordinate geometry to one Li(9) and one Sn(2) atom. The Li(28)-Sn(2) bond length is 2.17 Å. In the twenty-ninth Li site, Li(29) is bonded in a 4-coordinate geometry to one Li(10), one Li(17), one Se(17), and one Se(7) atom. The Li(29)-Se(17) bond length is 2.59 Å. The Li(29)-Se(7) bond length is 2.48 Å. In the thirtieth Li site, Li(30) is bonded in a 3-coordinate geometry to one Li(7), one Si(1), and one Se(9) atom. The Li(30)-Si(1) bond length is 2.14 Å. The Li(30)-Se(9) bond length is 2.53 Å. In the thirty-first Li site, Li(31) is bonded in a 3-coordinate geometry to one Li(36), one Si(2), and one Se(5) atom. The Li(31)-Li(36) bond length is 1.19 Å. The Li(31)-Si(2) bond length is 2.42 Å. The Li(31)-Se(5) bond length is 1.66 Å. In the thirty-second Li site, Li(32) is bonded in a 2-coordinate geometry to one Li(3) and one Se(24) atom. The Li(32)-Se(24) bond length is 2.00 Å. In the thirty-third Li site, Li(33) is bonded in a 2-coordinate geometry to one Li(1), one Li(34), one Sn(2), and one Se(3) atom. The Li(33)-Li(34) bond length is 1.99 Å. The Li(33)-Sn(2) bond length is 2.04 Å. The Li(33)-Se(3) bond length is 2.18 Å. In the thirty-fourth Li site, Li(34) is bonded in a 5-coordinate geometry to one Li(19), one Li(33), one Li(8), one Sn(2), and one Se(3) atom. The Li(34)-Sn(2) bond length is 2.16 Å. The Li(34)-Se(3) bond length is 2.68 Å. In the thirty-fifth Li site, Li(35) is bonded in a 1-coordinate geometry to one Se(18) atom. The Li(35)-Se(18) bond length is 2.08 Å. In the thirty-sixth Li site, Li(36) is bonded in a 1-coordinate geometry to one Li(1), one Li(31), and one Se(5) atom. The Li(36)-Se(5) bond length is 1.49 Å. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 2-coordinate geometry to one Li(12), one Li(6), and one Se(15) atom. The Sn(1)-Se(15) bond length is 2.34 Å. In the second Sn site, Sn(2) is bonded in a 5-coordinate geometry to one Li(15), one Li(19), one Li(28), one Li(33), one Li(34), and one Li(8) atom. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 4-coordinate geometry to one Li(14), one Li(3), one Li(30), one Se(14), and one Se(9) atom. The Si(1)-Se(14) bond length is 2.07 Å. The Si(1)-Se(9) bond length is 2.57 Å. In the second Si site, Si(2) is bonded in a 2-coordinate geometry to one Li(31) and one Li(7) atom. There are twenty-four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Li(13), one Li(16), one Li(22), and one Se(13) atom. The Se(1)-Se(13) bond length is 1.22 Å. In the second Se site, Se(2) is bonded in a single-bond geometry to one Li(26) atom. In the third Se site, Se(3) is bonded in a distorted single-bond geometry to one Li(1), one Li(33), and one Li(34) atom. In the fourth Se site, Se(4) is bonded in a single-bond geometry to one Li(5) atom. In the fifth Se site, Se(5) is bonded in a 3-coordinate geometry to one Li(18), one Li(31), one Li(36), and one Li(4) atom. In the sixth Se site, Se(6) is bonded in a single-bond geometry to one Li(18), one Li(19), and one Li(8) atom. In the seventh Se site, Se(7) is bonded in a 1-coordinate geometry to one Li(10), one Li(12), one Li(25), and one Li(29) atom. In the eighth Se site, Se(8) is bonded in a 1-coordinate geometry to one Se(11) atom. The Se(8)-Se(11) bond length is 1.84 Å. In the ninth Se site, Se(9) is bonded in a 3-coordinate geometry to one Li(30), one Si(1), and one Se(24) atom. The Se(9)-Se(24) bond length is 0.67 Å. In the tenth Se site, Se(10) is bonded in a 2-coordinate geometry to one Li(2), one Se(19), and one Se(21) atom. The Se(10)-Se(19) bond length is 2.30 Å. The Se(10)-Se(21) bond length is 1.31 Å. In the eleventh Se site, Se(11) is bonded in a 2-coordinate geometry to one Li(19), one Li(24), and one Se(8) atom. In the twelfth Se site, Se(12) is bonded in a distorted single-bond geometry to one Li(25) atom. In the thirteenth Se site, Se(13) is bonded in a distorted water-like geometry to one Li(14), one Li(16), and one Se(1) atom. In the fourteenth Se site, Se(14) is bonded in a 2-coordinate geometry to one Li(16), one Li(7), and one Si(1) atom. In the fifteenth Se site, Se(15) is bonded in a 1-coordinate geometry to one Sn(1) atom. In the sixteenth Se site, Se(16) is bonded in a 1-coordinate geometry to one Li(17) atom. In the seventeenth Se site, Se(17) is bonded in a 1-coordinate geometry to one Li(29), one Li(4), one Li(5), one Li(7), and one Li(9) atom. In the eighteenth Se site, Se(18) is bonded in a 1-coordinate geometry to one Li(13), one Li(15), and one Li(35) atom. In the nineteenth Se site, Se(19) is bonded in a 3-coordinate geometry to one Li(21), one Li(26), and one Se(10) atom. In the twentieth Se site, Se(20) is bonded in a distorted single-bond geometry to one Li(27) atom. In the twenty-first Se site, Se(21) is bonded in a 1-coordinate geometry to one Li(2), one Li(7), and one Se(10) atom. In the twenty-second Se site, Se(22) is bonded in a 2-coordinate geometry to one Li(14) and one Li(23) atom. In the twenty-third Se site, Se(23) is bonded in a distorted single-bond geometry to one Li(18) and one Li(6) atom. In the twenty-fourth Se site, Se(24) is bonded in a 3-coordinate geometry to one Li(3), one Li(32), and one Se(9) atom.