The material structure described by Li3Sb17S27 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(11), one S(14), one S(2), one S(3), one S(6), and one S(7) atom to form LiS6 octahedra that share  a cornercorner with one Sb(14)S6 octahedra,  a cornercorner with one Sb(11)S5 square pyramid,  a cornercorner with one Sb(2)S5 square pyramid,  a cornercorner with one Sb(4)S5 square pyramid,  a cornercorner with one Sb(6)S5 square pyramid,  an edgeedge with one Li(2)S6 octahedra,  an edgeedge with one Li(3)S6 octahedra,  an edgeedge with one Sb(11)S5 square pyramid,  an edgeedge with one Sb(13)S5 square pyramid,  an edgeedge with one Sb(15)S5 square pyramid,  an edgeedge with one Sb(2)S5 square pyramid,  an edgeedge with one Sb(4)S5 square pyramid, and  an edgeedge with one Sb(6)S5 square pyramid. The corner-sharing octahedral tilt angles are 42°. In the second Li site, Li(2) is bonded to one S(12), one S(13), one S(19), one S(20), one S(6), and one S(7) atom to form LiS6 octahedra that share  a cornercorner with one Sb(8)S6 octahedra,  a cornercorner with one Sb(9)S6 octahedra,  a cornercorner with one Sb(13)S5 square pyramid,  a cornercorner with one Sb(15)S5 square pyramid,  a cornercorner with one Sb(2)S5 square pyramid,  a cornercorner with one Sb(4)S5 square pyramid,  an edgeedge with one Li(1)S6 octahedra,  an edgeedge with one Li(3)S6 octahedra,  an edgeedge with one Sb(11)S5 square pyramid,  an edgeedge with one Sb(13)S5 square pyramid,  an edgeedge with one Sb(15)S5 square pyramid,  an edgeedge with one Sb(2)S5 square pyramid,  an edgeedge with one Sb(4)S5 square pyramid, and  an edgeedge with one Sb(6)S5 square pyramid. The corner-sharing octahedral tilt angles range from 43-48°. In the third Li site, Li(3) is bonded to one S(11), one S(14), one S(19), one S(20), one S(23), and one S(24) atom to form LiS6 octahedra that share  a cornercorner with one Sb(17)S6 octahedra,  a cornercorner with one Sb(3)S6 octahedra,  a cornercorner with one Sb(11)S5 square pyramid,  a cornercorner with one Sb(13)S5 square pyramid,  a cornercorner with one Sb(15)S5 square pyramid,  a cornercorner with one Sb(6)S5 square pyramid,  an edgeedge with one Li(1)S6 octahedra,  an edgeedge with one Li(2)S6 octahedra,  an edgeedge with one Sb(11)S5 square pyramid,  an edgeedge with one Sb(13)S5 square pyramid,  an edgeedge with one Sb(15)S5 square pyramid,  an edgeedge with one Sb(2)S5 square pyramid,  an edgeedge with one Sb(4)S5 square pyramid, and  an edgeedge with one Sb(6)S5 square pyramid. The corner-sharing octahedral tilt angles range from 44-48°. There are seventeen inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one S(15), one S(16), one S(25), one S(4), and one S(8) atom to form distorted SbS5 square pyramids that share  a cornercorner with one Sb(17)S6 octahedra,  a cornercorner with one Sb(8)S6 octahedra,  a cornercorner with one Sb(9)S6 octahedra, corners with two equivalent Sb(5)S6 octahedra,  a cornercorner with one Sb(10)S5 square pyramid,  an edgeedge with one Sb(16)S6 octahedra,  an edgeedge with one Sb(3)S6 octahedra,  an edgeedge with one Sb(8)S6 octahedra,  an edgeedge with one Sb(12)S5 square pyramid, and  an edgeedge with one Sb(7)S5 square pyramid. The corner-sharing octahedral tilt angles range from 8-85°. In the second Sb site, Sb(2) is bonded to one S(12), one S(14), one S(2), one S(20), and one S(6) atom to form distorted SbS5 square pyramids that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Li(2)S6 octahedra,  a cornercorner with one Sb(8)S6 octahedra,  an edgeedge with one Li(1)S6 octahedra,  an edgeedge with one Li(2)S6 octahedra,  an edgeedge with one Li(3)S6 octahedra,  an edgeedge with one Sb(11)S5 square pyramid,  an edgeedge with one Sb(13)S5 square pyramid,  an edgeedge with one Sb(15)S5 square pyramid, and  an edgeedge with one Sb(6)S5 square pyramid. The corner-sharing octahedral tilt angles range from 15-69°. In the third Sb site, Sb(3) is bonded to one S(1), one S(15), one S(21), one S(23), one S(27), and one S(4) atom to form distorted SbS6 octahedra that share  a cornercorner with one Li(3)S6 octahedra,  a cornercorner with one Sb(14)S6 octahedra,  a cornercorner with one Sb(10)S5 square pyramid,  a cornercorner with one Sb(12)S5 square pyramid,  a cornercorner with one Sb(13)S5 square pyramid,  a cornercorner with one Sb(6)S5 square pyramid,  a cornercorner with one Sb(7)S5 square pyramid,  an edgeedge with one Sb(5)S6 octahedra,  an edgeedge with one Sb(8)S6 octahedra,  an edgeedge with one Sb(1)S5 square pyramid,  an edgeedge with one Sb(12)S5 square pyramid, and  an edgeedge with one Sb(7)S5 square pyramid. The corner-sharing octahedral tilt angles range from 6-48°. In the fourth Sb site, Sb(4) is bonded to one S(11), one S(13), one S(19), one S(3), and one S(7) atom to form SbS5 square pyramids that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Li(2)S6 octahedra,  a cornercorner with one Sb(14)S6 octahedra,  a cornercorner with one Sb(9)S6 octahedra,  an edgeedge with one Li(1)S6 octahedra,  an edgeedge with one Li(2)S6 octahedra,  an edgeedge with one Li(3)S6 octahedra,  an edgeedge with one Sb(11)S5 square pyramid,  an edgeedge with one Sb(13)S5 square pyramid,  an edgeedge with one Sb(15)S5 square pyramid, and  an edgeedge with one Sb(6)S5 square pyramid. The corner-sharing octahedral tilt angles range from 12-70°. In the fifth Sb site, Sb(5) is bonded to one S(10), one S(15), one S(16), one S(17), one S(27), and one S(5) atom to form distorted SbS6 octahedra that share  a cornercorner with one Sb(14)S6 octahedra,  a cornercorner with one Sb(9)S6 octahedra, corners with two equivalent Sb(1)S5 square pyramids, corners with two equivalent Sb(12)S5 square pyramids,  an edgeedge with one Sb(14)S6 octahedra,  an edgeedge with one Sb(16)S6 octahedra,  an edgeedge with one Sb(17)S6 octahedra,  an edgeedge with one Sb(3)S6 octahedra,  an edgeedge with one Sb(9)S6 octahedra,  an edgeedge with one Sb(10)S5 square pyramid, and  an edgeedge with one Sb(7)S5 square pyramid. The corner-sharing octahedral tilt angles range from 2-5°. In the sixth Sb site, Sb(6) is bonded to one S(11), one S(2), one S(20), one S(23), and one S(7) atom to form distorted SbS5 square pyramids that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Li(3)S6 octahedra,  a cornercorner with one Sb(3)S6 octahedra,  an edgeedge with one Li(1)S6 octahedra,  an edgeedge with one Li(2)S6 octahedra,  an edgeedge with one Li(3)S6 octahedra,  an edgeedge with one Sb(13)S5 square pyramid,  an edgeedge with one Sb(15)S5 square pyramid,  an edgeedge with one Sb(2)S5 square pyramid, and  an edgeedge with one Sb(4)S5 square pyramid. The corner-sharing octahedral tilt angles range from 15-70°. In the seventh Sb site, Sb(7) is bonded to one S(1), one S(16), one S(27), one S(4), and one S(9) atom to form distorted SbS5 square pyramids that share  a cornercorner with one Sb(14)S6 octahedra,  a cornercorner with one Sb(3)S6 octahedra,  a cornercorner with one Sb(9)S6 octahedra, corners with two equivalent Sb(16)S6 octahedra,  a cornercorner with one Sb(10)S5 square pyramid,  an edgeedge with one Sb(3)S6 octahedra,  an edgeedge with one Sb(5)S6 octahedra,  an edgeedge with one Sb(8)S6 octahedra,  an edgeedge with one Sb(1)S5 square pyramid, and  an edgeedge with one Sb(12)S5 square pyramid. The corner-sharing octahedral tilt angles range from 8-85°. In the eighth Sb site, Sb(8) is bonded to one S(12), one S(21), one S(25), one S(4), one S(8), and one S(9) atom to form distorted SbS6 octahedra that share  a cornercorner with one Li(2)S6 octahedra,  a cornercorner with one Sb(17)S6 octahedra,  a cornercorner with one Sb(1)S5 square pyramid,  a cornercorner with one Sb(10)S5 square pyramid,  a cornercorner with one Sb(12)S5 square pyramid,  a cornercorner with one Sb(13)S5 square pyramid,  a cornercorner with one Sb(2)S5 square pyramid,  an edgeedge with one Sb(16)S6 octahedra,  an edgeedge with one Sb(3)S6 octahedra,  an edgeedge with one Sb(1)S5 square pyramid,  an edgeedge with one Sb(12)S5 square pyramid, and  an edgeedge with one Sb(7)S5 square pyramid. The corner-sharing octahedral tilt angles range from 5-48°. In the ninth Sb site, Sb(9) is bonded to one S(13), one S(16), one S(17), one S(18), one S(22), and one S(5) atom to form SbS6 octahedra that share  a cornercorner with one Li(2)S6 octahedra,  a cornercorner with one Sb(16)S6 octahedra,  a cornercorner with one Sb(5)S6 octahedra,  a cornercorner with one Sb(1)S5 square pyramid,  a cornercorner with one Sb(15)S5 square pyramid,  a cornercorner with one Sb(4)S5 square pyramid,  a cornercorner with one Sb(7)S5 square pyramid,  an edgeedge with one Sb(14)S6 octahedra,  an edgeedge with one Sb(16)S6 octahedra,  an edgeedge with one Sb(17)S6 octahedra,  an edgeedge with one Sb(5)S6 octahedra, and  an edgeedge with one Sb(10)S5 square pyramid. The corner-sharing octahedral tilt angles range from 4-43°. In the tenth Sb site, Sb(10) is bonded to one S(17), one S(22), one S(25), one S(26), and one S(27) atom to form SbS5 square pyramids that share  a cornercorner with one Sb(14)S6 octahedra,  a cornercorner with one Sb(17)S6 octahedra,  a cornercorner with one Sb(3)S6 octahedra,  a cornercorner with one Sb(8)S6 octahedra,  a cornercorner with one Sb(1)S5 square pyramid,  a cornercorner with one Sb(7)S5 square pyramid,  an edgeedge with one Sb(14)S6 octahedra,  an edgeedge with one Sb(16)S6 octahedra,  an edgeedge with one Sb(17)S6 octahedra,  an edgeedge with one Sb(5)S6 octahedra,  an edgeedge with one Sb(9)S6 octahedra, and  an edgeedge with one Sb(12)S5 square pyramid. The corner-sharing octahedral tilt angles range from 4-82°. In the eleventh Sb site, Sb(11) is bonded to one S(14), one S(19), one S(24), one S(3), and one S(6) atom to form SbS5 square pyramids that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Li(3)S6 octahedra,  a cornercorner with one Sb(14)S6 octahedra,  a cornercorner with one Sb(17)S6 octahedra,  an edgeedge with one Li(1)S6 octahedra,  an edgeedge with one Li(2)S6 octahedra,  an edgeedge with one Li(3)S6 octahedra,  an edgeedge with one Sb(13)S5 square pyramid,  an edgeedge with one Sb(15)S5 square pyramid,  an edgeedge with one Sb(2)S5 square pyramid, and  an edgeedge with one Sb(4)S5 square pyramid. The corner-sharing octahedral tilt angles range from 12-68°. In the twelfth Sb site, Sb(12) is bonded to one S(15), one S(21), one S(25), one S(27), and one S(9) atom to form distorted SbS5 square pyramids that share  a cornercorner with one Sb(14)S6 octahedra,  a cornercorner with one Sb(17)S6 octahedra,  a cornercorner with one Sb(3)S6 octahedra,  a cornercorner with one Sb(8)S6 octahedra, corners with two equivalent Sb(16)S6 octahedra, corners with two equivalent Sb(5)S6 octahedra,  an edgeedge with one Sb(3)S6 octahedra,  an edgeedge with one Sb(8)S6 octahedra,  an edgeedge with one Sb(1)S5 square pyramid,  an edgeedge with one Sb(10)S5 square pyramid, and  an edgeedge with one Sb(7)S5 square pyramid. The corner-sharing octahedral tilt angles range from 4-89°. In the thirteenth Sb site, Sb(13) is bonded to one S(12), one S(14), one S(19), one S(23), and one S(7) atom to form SbS5 square pyramids that share  a cornercorner with one Li(2)S6 octahedra,  a cornercorner with one Li(3)S6 octahedra,  a cornercorner with one Sb(3)S6 octahedra,  a cornercorner with one Sb(8)S6 octahedra,  an edgeedge with one Li(1)S6 octahedra,  an edgeedge with one Li(2)S6 octahedra,  an edgeedge with one Li(3)S6 octahedra,  an edgeedge with one Sb(11)S5 square pyramid,  an edgeedge with one Sb(2)S5 square pyramid,  an edgeedge with one Sb(4)S5 square pyramid, and  an edgeedge with one Sb(6)S5 square pyramid. The corner-sharing octahedral tilt angles range from 15-66°. In the fourteenth Sb site, Sb(14) is bonded to one S(10), one S(22), one S(26), one S(27), one S(3), and one S(5) atom to form SbS6 octahedra that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Sb(3)S6 octahedra,  a cornercorner with one Sb(5)S6 octahedra,  a cornercorner with one Sb(10)S5 square pyramid,  a cornercorner with one Sb(11)S5 square pyramid,  a cornercorner with one Sb(12)S5 square pyramid,  a cornercorner with one Sb(4)S5 square pyramid,  a cornercorner with one Sb(7)S5 square pyramid,  an edgeedge with one Sb(16)S6 octahedra,  an edgeedge with one Sb(17)S6 octahedra,  an edgeedge with one Sb(5)S6 octahedra,  an edgeedge with one Sb(9)S6 octahedra, and  an edgeedge with one Sb(10)S5 square pyramid. The corner-sharing octahedral tilt angles range from 2-42°. In the fifteenth Sb site, Sb(15) is bonded to one S(11), one S(13), one S(20), one S(24), and one S(6) atom to form SbS5 square pyramids that share  a cornercorner with one Li(2)S6 octahedra,  a cornercorner with one Li(3)S6 octahedra,  a cornercorner with one Sb(17)S6 octahedra,  a cornercorner with one Sb(9)S6 octahedra,  an edgeedge with one Li(1)S6 octahedra,  an edgeedge with one Li(2)S6 octahedra,  an edgeedge with one Li(3)S6 octahedra,  an edgeedge with one Sb(11)S5 square pyramid,  an edgeedge with one Sb(2)S5 square pyramid,  an edgeedge with one Sb(4)S5 square pyramid, and  an edgeedge with one Sb(6)S5 square pyramid. The corner-sharing octahedral tilt angles range from 14-69°. In the sixteenth Sb site, Sb(16) is bonded to one S(10), one S(16), one S(18), one S(22), one S(25), and one S(9) atom to form distorted SbS6 octahedra that share  a cornercorner with one Sb(17)S6 octahedra,  a cornercorner with one Sb(9)S6 octahedra, corners with two equivalent Sb(12)S5 square pyramids, corners with two equivalent Sb(7)S5 square pyramids,  an edgeedge with one Sb(14)S6 octahedra,  an edgeedge with one Sb(17)S6 octahedra,  an edgeedge with one Sb(5)S6 octahedra,  an edgeedge with one Sb(8)S6 octahedra,  an edgeedge with one Sb(9)S6 octahedra,  an edgeedge with one Sb(1)S5 square pyramid, and  an edgeedge with one Sb(10)S5 square pyramid. The corner-sharing octahedral tilt angles range from 3-4°. In the seventeenth Sb site, Sb(17) is bonded to one S(10), one S(17), one S(18), one S(24), one S(25), and one S(26) atom to form SbS6 octahedra that share  a cornercorner with one Li(3)S6 octahedra,  a cornercorner with one Sb(16)S6 octahedra,  a cornercorner with one Sb(8)S6 octahedra,  a cornercorner with one Sb(1)S5 square pyramid,  a cornercorner with one Sb(10)S5 square pyramid,  a cornercorner with one Sb(11)S5 square pyramid,  a cornercorner with one Sb(12)S5 square pyramid,  a cornercorner with one Sb(15)S5 square pyramid,  an edgeedge with one Sb(14)S6 octahedra,  an edgeedge with one Sb(16)S6 octahedra,  an edgeedge with one Sb(5)S6 octahedra,  an edgeedge with one Sb(9)S6 octahedra, and  an edgeedge with one Sb(10)S5 square pyramid. The corner-sharing octahedral tilt angles range from 3-44°. There are twenty-seven inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one Sb(3) and one Sb(7) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Li(1), one Sb(2), and one Sb(6) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Sb(11), one Sb(14), and one Sb(4) atom. In the fourth S site, S(4) is bonded in a distorted water-like geometry to one Sb(1), one Sb(3), one Sb(7), and one Sb(8) atom. In the fifth S site, S(5) is bonded in a distorted T-shaped geometry to one Sb(14), one Sb(5), and one Sb(9) atom. In the sixth S site, S(6) is bonded to one Li(1), one Li(2), one Sb(11), one Sb(15), and one Sb(2) atom to form SLi2Sb3 square pyramids that share  a cornercorner with one S(14)Li2Sb3 square pyramid,  a cornercorner with one S(20)Li2Sb3 square pyramid, corners with two equivalent S(13)LiSb3 tetrahedra,  an edgeedge with one S(11)Li2Sb3 square pyramid,  an edgeedge with one S(14)Li2Sb3 square pyramid,  an edgeedge with one S(19)Li2Sb3 square pyramid,  an edgeedge with one S(20)Li2Sb3 square pyramid, and  an edgeedge with one S(7)Li2Sb3 square pyramid. In the seventh S site, S(7) is bonded to one Li(1), one Li(2), one Sb(13), one Sb(4), and one Sb(6) atom to form distorted SLi2Sb3 square pyramids that share  a cornercorner with one S(11)Li2Sb3 square pyramid,  a cornercorner with one S(19)Li2Sb3 square pyramid,  an edgeedge with one S(11)Li2Sb3 square pyramid,  an edgeedge with one S(14)Li2Sb3 square pyramid,  an edgeedge with one S(19)Li2Sb3 square pyramid,  an edgeedge with one S(20)Li2Sb3 square pyramid,  an edgeedge with one S(6)Li2Sb3 square pyramid, and  an edgeedge with one S(13)LiSb3 tetrahedra. In the eighth S site, S(8) is bonded in a water-like geometry to one Sb(1) and one Sb(8) atom. In the ninth S site, S(9) is bonded in a distorted rectangular see-saw-like geometry to one Sb(12), one Sb(16), one Sb(7), and one Sb(8) atom. In the tenth S site, S(10) is bonded in a distorted rectangular see-saw-like geometry to one Sb(14), one Sb(16), one Sb(17), and one Sb(5) atom. In the eleventh S site, S(11) is bonded to one Li(1), one Li(3), one Sb(15), one Sb(4), and one Sb(6) atom to form SLi2Sb3 square pyramids that share  a cornercorner with one S(20)Li2Sb3 square pyramid,  a cornercorner with one S(7)Li2Sb3 square pyramid,  an edgeedge with one S(14)Li2Sb3 square pyramid,  an edgeedge with one S(19)Li2Sb3 square pyramid,  an edgeedge with one S(20)Li2Sb3 square pyramid,  an edgeedge with one S(6)Li2Sb3 square pyramid,  an edgeedge with one S(7)Li2Sb3 square pyramid, and  an edgeedge with one S(13)LiSb3 tetrahedra. In the twelfth S site, S(12) is bonded in a 4-coordinate geometry to one Li(2), one Sb(13), one Sb(2), and one Sb(8) atom. In the thirteenth S site, S(13) is bonded to one Li(2), one Sb(15), one Sb(4), and one Sb(9) atom to form distorted SLiSb3 tetrahedra that share  a cornercorner with one S(16)Sb5 square pyramid, corners with two equivalent S(19)Li2Sb3 square pyramids, corners with two equivalent S(6)Li2Sb3 square pyramids,  an edgeedge with one S(11)Li2Sb3 square pyramid,  an edgeedge with one S(20)Li2Sb3 square pyramid, and  an edgeedge with one S(7)Li2Sb3 square pyramid. In the fourteenth S site, S(14) is bonded to one Li(1), one Li(3), one Sb(11), one Sb(13), and one Sb(2) atom to form a mixture of distorted edge and corner-sharing SLi2Sb3 square pyramids. In the fifteenth S site, S(15) is bonded in a distorted rectangular see-saw-like geometry to one Sb(1), one Sb(12), one Sb(3), and one Sb(5) atom. In the sixteenth S site, S(16) is bonded to one Sb(1), one Sb(16), one Sb(5), one Sb(7), and one Sb(9) atom to form SSb5 square pyramids that share  a cornercorner with one S(13)LiSb3 tetrahedra,  an edgeedge with one S(25)Sb6 octahedra, and  an edgeedge with one S(27)Sb6 octahedra. In the seventeenth S site, S(17) is bonded in a rectangular see-saw-like geometry to one Sb(10), one Sb(17), one Sb(5), and one Sb(9) atom. In the eighteenth S site, S(18) is bonded in a distorted T-shaped geometry to one Sb(16), one Sb(17), and one Sb(9) atom. In the nineteenth S site, S(19) is bonded to one Li(2), one Li(3), one Sb(11), one Sb(13), and one Sb(4) atom to form SLi2Sb3 square pyramids that share  a cornercorner with one S(14)Li2Sb3 square pyramid,  a cornercorner with one S(7)Li2Sb3 square pyramid, corners with two equivalent S(13)LiSb3 tetrahedra,  an edgeedge with one S(11)Li2Sb3 square pyramid,  an edgeedge with one S(14)Li2Sb3 square pyramid,  an edgeedge with one S(20)Li2Sb3 square pyramid,  an edgeedge with one S(6)Li2Sb3 square pyramid, and  an edgeedge with one S(7)Li2Sb3 square pyramid. In the twentieth S site, S(20) is bonded to one Li(2), one Li(3), one Sb(15), one Sb(2), and one Sb(6) atom to form SLi2Sb3 square pyramids that share  a cornercorner with one S(11)Li2Sb3 square pyramid,  a cornercorner with one S(6)Li2Sb3 square pyramid,  an edgeedge with one S(11)Li2Sb3 square pyramid,  an edgeedge with one S(14)Li2Sb3 square pyramid,  an edgeedge with one S(19)Li2Sb3 square pyramid,  an edgeedge with one S(6)Li2Sb3 square pyramid,  an edgeedge with one S(7)Li2Sb3 square pyramid, and  an edgeedge with one S(13)LiSb3 tetrahedra. In the twenty-first S site, S(21) is bonded in a distorted trigonal non-coplanar geometry to one Sb(12), one Sb(3), and one Sb(8) atom. In the twenty-second S site, S(22) is bonded in a rectangular see-saw-like geometry to one Sb(10), one Sb(14), one Sb(16), and one Sb(9) atom. In the twenty-third S site, S(23) is bonded in a 4-coordinate geometry to one Li(3), one Sb(13), one Sb(3), and one Sb(6) atom. In the twenty-fourth S site, S(24) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Sb(11), one Sb(15), and one Sb(17) atom. In the twenty-fifth S site, S(25) is bonded to one Sb(1), one Sb(10), one Sb(12), one Sb(16), one Sb(17), and one Sb(8) atom to form SSb6 octahedra that share  an edgeedge with one S(27)Sb6 octahedra and  an edgeedge with one S(16)Sb5 square pyramid. In the twenty-sixth S site, S(26) is bonded in a distorted trigonal non-coplanar geometry to one Sb(10), one Sb(14), and one Sb(17) atom. In the twenty-seventh S site, S(27) is bonded to one Sb(10), one Sb(12), one Sb(14), one Sb(3), one Sb(5), and one Sb(7) atom to form SSb6 octahedra that share  an edgeedge with one S(25)Sb6 octahedra and  an edgeedge with one S(16)Sb5 square pyramid. is represented by the CIF card [CIF]
data_Li3Sb17S27
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.840
_cell_length_b   8.849
_cell_length_c   15.493
_cell_angle_alpha   103.863
_cell_angle_beta   95.382
_cell_angle_gamma   96.317
_symmetry_Int_Tables_number   1
_cell_volume   1160.430
_cell_formula_units_Z   1
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  0.168  0.170  0.506  1.0
  Li  Li1  1  0.502  0.499  0.502  1.0
  Li  Li2  1  0.836  0.833  0.502  1.0
  Sb  Sb3  1  0.622  0.332  0.921  1.0
  Sb  Sb4  1  0.126  0.594  0.617  1.0
  Sb  Sb5  1  0.887  0.006  0.808  1.0
  Sb  Sb6  1  0.537  0.059  0.386  1.0
  Sb  Sb7  1  0.052  0.332  0.067  1.0
  Sb  Sb8  1  0.815  0.282  0.618  1.0
  Sb  Sb9  1  0.283  0.994  0.921  1.0
  Sb  Sb10  1  0.534  0.654  0.807  1.0
  Sb  Sb11  1  0.468  0.320  0.183  1.0
  Sb  Sb12  1  0.710  0.002  0.069  1.0
  Sb  Sb13  1  0.206  0.724  0.387  1.0
  Sb  Sb14  1  0.958  0.663  0.929  1.0
  Sb  Sb15  1  0.453  0.952  0.611  1.0
  Sb  Sb16  1  0.135  0.996  0.187  1.0
  Sb  Sb17  1  0.870  0.388  0.386  1.0
  Sb  Sb18  1  0.379  0.660  0.068  1.0
  Sb  Sb19  1  0.795  0.658  0.186  1.0
  S  S20  1  0.157  0.015  0.774  1.0
  S  S21  1  0.104  0.329  0.654  1.0
  S  S22  1  0.221  0.015  0.351  1.0
  S  S23  1  0.561  0.023  0.873  1.0
  S  S24  1  0.168  0.304  0.222  1.0
  S  S25  1  0.180  0.468  0.463  1.0
  S  S26  1  0.477  0.199  0.535  1.0
  S  S27  1  0.504  0.363  0.775  1.0
  S  S28  1  0.236  0.689  0.881  1.0
  S  S29  1  0.097  0.650  0.125  1.0
  S  S30  1  0.842  0.130  0.463  1.0
  S  S31  1  0.439  0.648  0.648  1.0
  S  S32  1  0.559  0.344  0.353  1.0
  S  S33  1  0.157  0.879  0.535  1.0
  S  S34  1  0.899  0.353  0.879  1.0
  S  S35  1  0.325  0.347  0.010  1.0
  S  S36  1  0.757  0.317  0.131  1.0
  S  S37  1  0.508  0.642  0.223  1.0
  S  S38  1  0.513  0.796  0.466  1.0
  S  S39  1  0.820  0.538  0.535  1.0
  S  S40  1  0.829  0.692  0.776  1.0
  S  S41  1  0.432  0.992  0.130  1.0
  S  S42  1  0.782  0.992  0.647  1.0
  S  S43  1  0.892  0.679  0.353  1.0
  S  S44  1  0.665  0.672  0.004  1.0
  S  S45  1  0.838  0.971  0.221  1.0
  S  S46  1  0.994  0.004  0.001  1.0
[/CIF]
.
The material structure described by Li3Sb17S27 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(11), one S(14), one S(2), one S(3), one S(6), and one S(7) atom to form LiS6 octahedra that share  a cornercorner with one Sb(14)S6 octahedra,  a cornercorner with one Sb(11)S5 square pyramid,  a cornercorner with one Sb(2)S5 square pyramid,  a cornercorner with one Sb(4)S5 square pyramid,  a cornercorner with one Sb(6)S5 square pyramid,  an edgeedge with one Li(2)S6 octahedra,  an edgeedge with one Li(3)S6 octahedra,  an edgeedge with one Sb(11)S5 square pyramid,  an edgeedge with one Sb(13)S5 square pyramid,  an edgeedge with one Sb(15)S5 square pyramid,  an edgeedge with one Sb(2)S5 square pyramid,  an edgeedge with one Sb(4)S5 square pyramid, and  an edgeedge with one Sb(6)S5 square pyramid. The corner-sharing octahedral tilt angles are 42°. In the second Li site, Li(2) is bonded to one S(12), one S(13), one S(19), one S(20), one S(6), and one S(7) atom to form LiS6 octahedra that share  a cornercorner with one Sb(8)S6 octahedra,  a cornercorner with one Sb(9)S6 octahedra,  a cornercorner with one Sb(13)S5 square pyramid,  a cornercorner with one Sb(15)S5 square pyramid,  a cornercorner with one Sb(2)S5 square pyramid,  a cornercorner with one Sb(4)S5 square pyramid,  an edgeedge with one Li(1)S6 octahedra,  an edgeedge with one Li(3)S6 octahedra,  an edgeedge with one Sb(11)S5 square pyramid,  an edgeedge with one Sb(13)S5 square pyramid,  an edgeedge with one Sb(15)S5 square pyramid,  an edgeedge with one Sb(2)S5 square pyramid,  an edgeedge with one Sb(4)S5 square pyramid, and  an edgeedge with one Sb(6)S5 square pyramid. The corner-sharing octahedral tilt angles range from 43-48°. In the third Li site, Li(3) is bonded to one S(11), one S(14), one S(19), one S(20), one S(23), and one S(24) atom to form LiS6 octahedra that share  a cornercorner with one Sb(17)S6 octahedra,  a cornercorner with one Sb(3)S6 octahedra,  a cornercorner with one Sb(11)S5 square pyramid,  a cornercorner with one Sb(13)S5 square pyramid,  a cornercorner with one Sb(15)S5 square pyramid,  a cornercorner with one Sb(6)S5 square pyramid,  an edgeedge with one Li(1)S6 octahedra,  an edgeedge with one Li(2)S6 octahedra,  an edgeedge with one Sb(11)S5 square pyramid,  an edgeedge with one Sb(13)S5 square pyramid,  an edgeedge with one Sb(15)S5 square pyramid,  an edgeedge with one Sb(2)S5 square pyramid,  an edgeedge with one Sb(4)S5 square pyramid, and  an edgeedge with one Sb(6)S5 square pyramid. The corner-sharing octahedral tilt angles range from 44-48°. There are seventeen inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one S(15), one S(16), one S(25), one S(4), and one S(8) atom to form distorted SbS5 square pyramids that share  a cornercorner with one Sb(17)S6 octahedra,  a cornercorner with one Sb(8)S6 octahedra,  a cornercorner with one Sb(9)S6 octahedra, corners with two equivalent Sb(5)S6 octahedra,  a cornercorner with one Sb(10)S5 square pyramid,  an edgeedge with one Sb(16)S6 octahedra,  an edgeedge with one Sb(3)S6 octahedra,  an edgeedge with one Sb(8)S6 octahedra,  an edgeedge with one Sb(12)S5 square pyramid, and  an edgeedge with one Sb(7)S5 square pyramid. The corner-sharing octahedral tilt angles range from 8-85°. In the second Sb site, Sb(2) is bonded to one S(12), one S(14), one S(2), one S(20), and one S(6) atom to form distorted SbS5 square pyramids that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Li(2)S6 octahedra,  a cornercorner with one Sb(8)S6 octahedra,  an edgeedge with one Li(1)S6 octahedra,  an edgeedge with one Li(2)S6 octahedra,  an edgeedge with one Li(3)S6 octahedra,  an edgeedge with one Sb(11)S5 square pyramid,  an edgeedge with one Sb(13)S5 square pyramid,  an edgeedge with one Sb(15)S5 square pyramid, and  an edgeedge with one Sb(6)S5 square pyramid. The corner-sharing octahedral tilt angles range from 15-69°. In the third Sb site, Sb(3) is bonded to one S(1), one S(15), one S(21), one S(23), one S(27), and one S(4) atom to form distorted SbS6 octahedra that share  a cornercorner with one Li(3)S6 octahedra,  a cornercorner with one Sb(14)S6 octahedra,  a cornercorner with one Sb(10)S5 square pyramid,  a cornercorner with one Sb(12)S5 square pyramid,  a cornercorner with one Sb(13)S5 square pyramid,  a cornercorner with one Sb(6)S5 square pyramid,  a cornercorner with one Sb(7)S5 square pyramid,  an edgeedge with one Sb(5)S6 octahedra,  an edgeedge with one Sb(8)S6 octahedra,  an edgeedge with one Sb(1)S5 square pyramid,  an edgeedge with one Sb(12)S5 square pyramid, and  an edgeedge with one Sb(7)S5 square pyramid. The corner-sharing octahedral tilt angles range from 6-48°. In the fourth Sb site, Sb(4) is bonded to one S(11), one S(13), one S(19), one S(3), and one S(7) atom to form SbS5 square pyramids that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Li(2)S6 octahedra,  a cornercorner with one Sb(14)S6 octahedra,  a cornercorner with one Sb(9)S6 octahedra,  an edgeedge with one Li(1)S6 octahedra,  an edgeedge with one Li(2)S6 octahedra,  an edgeedge with one Li(3)S6 octahedra,  an edgeedge with one Sb(11)S5 square pyramid,  an edgeedge with one Sb(13)S5 square pyramid,  an edgeedge with one Sb(15)S5 square pyramid, and  an edgeedge with one Sb(6)S5 square pyramid. The corner-sharing octahedral tilt angles range from 12-70°. In the fifth Sb site, Sb(5) is bonded to one S(10), one S(15), one S(16), one S(17), one S(27), and one S(5) atom to form distorted SbS6 octahedra that share  a cornercorner with one Sb(14)S6 octahedra,  a cornercorner with one Sb(9)S6 octahedra, corners with two equivalent Sb(1)S5 square pyramids, corners with two equivalent Sb(12)S5 square pyramids,  an edgeedge with one Sb(14)S6 octahedra,  an edgeedge with one Sb(16)S6 octahedra,  an edgeedge with one Sb(17)S6 octahedra,  an edgeedge with one Sb(3)S6 octahedra,  an edgeedge with one Sb(9)S6 octahedra,  an edgeedge with one Sb(10)S5 square pyramid, and  an edgeedge with one Sb(7)S5 square pyramid. The corner-sharing octahedral tilt angles range from 2-5°. In the sixth Sb site, Sb(6) is bonded to one S(11), one S(2), one S(20), one S(23), and one S(7) atom to form distorted SbS5 square pyramids that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Li(3)S6 octahedra,  a cornercorner with one Sb(3)S6 octahedra,  an edgeedge with one Li(1)S6 octahedra,  an edgeedge with one Li(2)S6 octahedra,  an edgeedge with one Li(3)S6 octahedra,  an edgeedge with one Sb(13)S5 square pyramid,  an edgeedge with one Sb(15)S5 square pyramid,  an edgeedge with one Sb(2)S5 square pyramid, and  an edgeedge with one Sb(4)S5 square pyramid. The corner-sharing octahedral tilt angles range from 15-70°. In the seventh Sb site, Sb(7) is bonded to one S(1), one S(16), one S(27), one S(4), and one S(9) atom to form distorted SbS5 square pyramids that share  a cornercorner with one Sb(14)S6 octahedra,  a cornercorner with one Sb(3)S6 octahedra,  a cornercorner with one Sb(9)S6 octahedra, corners with two equivalent Sb(16)S6 octahedra,  a cornercorner with one Sb(10)S5 square pyramid,  an edgeedge with one Sb(3)S6 octahedra,  an edgeedge with one Sb(5)S6 octahedra,  an edgeedge with one Sb(8)S6 octahedra,  an edgeedge with one Sb(1)S5 square pyramid, and  an edgeedge with one Sb(12)S5 square pyramid. The corner-sharing octahedral tilt angles range from 8-85°. In the eighth Sb site, Sb(8) is bonded to one S(12), one S(21), one S(25), one S(4), one S(8), and one S(9) atom to form distorted SbS6 octahedra that share  a cornercorner with one Li(2)S6 octahedra,  a cornercorner with one Sb(17)S6 octahedra,  a cornercorner with one Sb(1)S5 square pyramid,  a cornercorner with one Sb(10)S5 square pyramid,  a cornercorner with one Sb(12)S5 square pyramid,  a cornercorner with one Sb(13)S5 square pyramid,  a cornercorner with one Sb(2)S5 square pyramid,  an edgeedge with one Sb(16)S6 octahedra,  an edgeedge with one Sb(3)S6 octahedra,  an edgeedge with one Sb(1)S5 square pyramid,  an edgeedge with one Sb(12)S5 square pyramid, and  an edgeedge with one Sb(7)S5 square pyramid. The corner-sharing octahedral tilt angles range from 5-48°. In the ninth Sb site, Sb(9) is bonded to one S(13), one S(16), one S(17), one S(18), one S(22), and one S(5) atom to form SbS6 octahedra that share  a cornercorner with one Li(2)S6 octahedra,  a cornercorner with one Sb(16)S6 octahedra,  a cornercorner with one Sb(5)S6 octahedra,  a cornercorner with one Sb(1)S5 square pyramid,  a cornercorner with one Sb(15)S5 square pyramid,  a cornercorner with one Sb(4)S5 square pyramid,  a cornercorner with one Sb(7)S5 square pyramid,  an edgeedge with one Sb(14)S6 octahedra,  an edgeedge with one Sb(16)S6 octahedra,  an edgeedge with one Sb(17)S6 octahedra,  an edgeedge with one Sb(5)S6 octahedra, and  an edgeedge with one Sb(10)S5 square pyramid. The corner-sharing octahedral tilt angles range from 4-43°. In the tenth Sb site, Sb(10) is bonded to one S(17), one S(22), one S(25), one S(26), and one S(27) atom to form SbS5 square pyramids that share  a cornercorner with one Sb(14)S6 octahedra,  a cornercorner with one Sb(17)S6 octahedra,  a cornercorner with one Sb(3)S6 octahedra,  a cornercorner with one Sb(8)S6 octahedra,  a cornercorner with one Sb(1)S5 square pyramid,  a cornercorner with one Sb(7)S5 square pyramid,  an edgeedge with one Sb(14)S6 octahedra,  an edgeedge with one Sb(16)S6 octahedra,  an edgeedge with one Sb(17)S6 octahedra,  an edgeedge with one Sb(5)S6 octahedra,  an edgeedge with one Sb(9)S6 octahedra, and  an edgeedge with one Sb(12)S5 square pyramid. The corner-sharing octahedral tilt angles range from 4-82°. In the eleventh Sb site, Sb(11) is bonded to one S(14), one S(19), one S(24), one S(3), and one S(6) atom to form SbS5 square pyramids that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Li(3)S6 octahedra,  a cornercorner with one Sb(14)S6 octahedra,  a cornercorner with one Sb(17)S6 octahedra,  an edgeedge with one Li(1)S6 octahedra,  an edgeedge with one Li(2)S6 octahedra,  an edgeedge with one Li(3)S6 octahedra,  an edgeedge with one Sb(13)S5 square pyramid,  an edgeedge with one Sb(15)S5 square pyramid,  an edgeedge with one Sb(2)S5 square pyramid, and  an edgeedge with one Sb(4)S5 square pyramid. The corner-sharing octahedral tilt angles range from 12-68°. In the twelfth Sb site, Sb(12) is bonded to one S(15), one S(21), one S(25), one S(27), and one S(9) atom to form distorted SbS5 square pyramids that share  a cornercorner with one Sb(14)S6 octahedra,  a cornercorner with one Sb(17)S6 octahedra,  a cornercorner with one Sb(3)S6 octahedra,  a cornercorner with one Sb(8)S6 octahedra, corners with two equivalent Sb(16)S6 octahedra, corners with two equivalent Sb(5)S6 octahedra,  an edgeedge with one Sb(3)S6 octahedra,  an edgeedge with one Sb(8)S6 octahedra,  an edgeedge with one Sb(1)S5 square pyramid,  an edgeedge with one Sb(10)S5 square pyramid, and  an edgeedge with one Sb(7)S5 square pyramid. The corner-sharing octahedral tilt angles range from 4-89°. In the thirteenth Sb site, Sb(13) is bonded to one S(12), one S(14), one S(19), one S(23), and one S(7) atom to form SbS5 square pyramids that share  a cornercorner with one Li(2)S6 octahedra,  a cornercorner with one Li(3)S6 octahedra,  a cornercorner with one Sb(3)S6 octahedra,  a cornercorner with one Sb(8)S6 octahedra,  an edgeedge with one Li(1)S6 octahedra,  an edgeedge with one Li(2)S6 octahedra,  an edgeedge with one Li(3)S6 octahedra,  an edgeedge with one Sb(11)S5 square pyramid,  an edgeedge with one Sb(2)S5 square pyramid,  an edgeedge with one Sb(4)S5 square pyramid, and  an edgeedge with one Sb(6)S5 square pyramid. The corner-sharing octahedral tilt angles range from 15-66°. In the fourteenth Sb site, Sb(14) is bonded to one S(10), one S(22), one S(26), one S(27), one S(3), and one S(5) atom to form SbS6 octahedra that share  a cornercorner with one Li(1)S6 octahedra,  a cornercorner with one Sb(3)S6 octahedra,  a cornercorner with one Sb(5)S6 octahedra,  a cornercorner with one Sb(10)S5 square pyramid,  a cornercorner with one Sb(11)S5 square pyramid,  a cornercorner with one Sb(12)S5 square pyramid,  a cornercorner with one Sb(4)S5 square pyramid,  a cornercorner with one Sb(7)S5 square pyramid,  an edgeedge with one Sb(16)S6 octahedra,  an edgeedge with one Sb(17)S6 octahedra,  an edgeedge with one Sb(5)S6 octahedra,  an edgeedge with one Sb(9)S6 octahedra, and  an edgeedge with one Sb(10)S5 square pyramid. The corner-sharing octahedral tilt angles range from 2-42°. In the fifteenth Sb site, Sb(15) is bonded to one S(11), one S(13), one S(20), one S(24), and one S(6) atom to form SbS5 square pyramids that share  a cornercorner with one Li(2)S6 octahedra,  a cornercorner with one Li(3)S6 octahedra,  a cornercorner with one Sb(17)S6 octahedra,  a cornercorner with one Sb(9)S6 octahedra,  an edgeedge with one Li(1)S6 octahedra,  an edgeedge with one Li(2)S6 octahedra,  an edgeedge with one Li(3)S6 octahedra,  an edgeedge with one Sb(11)S5 square pyramid,  an edgeedge with one Sb(2)S5 square pyramid,  an edgeedge with one Sb(4)S5 square pyramid, and  an edgeedge with one Sb(6)S5 square pyramid. The corner-sharing octahedral tilt angles range from 14-69°. In the sixteenth Sb site, Sb(16) is bonded to one S(10), one S(16), one S(18), one S(22), one S(25), and one S(9) atom to form distorted SbS6 octahedra that share  a cornercorner with one Sb(17)S6 octahedra,  a cornercorner with one Sb(9)S6 octahedra, corners with two equivalent Sb(12)S5 square pyramids, corners with two equivalent Sb(7)S5 square pyramids,  an edgeedge with one Sb(14)S6 octahedra,  an edgeedge with one Sb(17)S6 octahedra,  an edgeedge with one Sb(5)S6 octahedra,  an edgeedge with one Sb(8)S6 octahedra,  an edgeedge with one Sb(9)S6 octahedra,  an edgeedge with one Sb(1)S5 square pyramid, and  an edgeedge with one Sb(10)S5 square pyramid. The corner-sharing octahedral tilt angles range from 3-4°. In the seventeenth Sb site, Sb(17) is bonded to one S(10), one S(17), one S(18), one S(24), one S(25), and one S(26) atom to form SbS6 octahedra that share  a cornercorner with one Li(3)S6 octahedra,  a cornercorner with one Sb(16)S6 octahedra,  a cornercorner with one Sb(8)S6 octahedra,  a cornercorner with one Sb(1)S5 square pyramid,  a cornercorner with one Sb(10)S5 square pyramid,  a cornercorner with one Sb(11)S5 square pyramid,  a cornercorner with one Sb(12)S5 square pyramid,  a cornercorner with one Sb(15)S5 square pyramid,  an edgeedge with one Sb(14)S6 octahedra,  an edgeedge with one Sb(16)S6 octahedra,  an edgeedge with one Sb(5)S6 octahedra,  an edgeedge with one Sb(9)S6 octahedra, and  an edgeedge with one Sb(10)S5 square pyramid. The corner-sharing octahedral tilt angles range from 3-44°. There are twenty-seven inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one Sb(3) and one Sb(7) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Li(1), one Sb(2), and one Sb(6) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Sb(11), one Sb(14), and one Sb(4) atom. In the fourth S site, S(4) is bonded in a distorted water-like geometry to one Sb(1), one Sb(3), one Sb(7), and one Sb(8) atom. In the fifth S site, S(5) is bonded in a distorted T-shaped geometry to one Sb(14), one Sb(5), and one Sb(9) atom. In the sixth S site, S(6) is bonded to one Li(1), one Li(2), one Sb(11), one Sb(15), and one Sb(2) atom to form SLi2Sb3 square pyramids that share  a cornercorner with one S(14)Li2Sb3 square pyramid,  a cornercorner with one S(20)Li2Sb3 square pyramid, corners with two equivalent S(13)LiSb3 tetrahedra,  an edgeedge with one S(11)Li2Sb3 square pyramid,  an edgeedge with one S(14)Li2Sb3 square pyramid,  an edgeedge with one S(19)Li2Sb3 square pyramid,  an edgeedge with one S(20)Li2Sb3 square pyramid, and  an edgeedge with one S(7)Li2Sb3 square pyramid. In the seventh S site, S(7) is bonded to one Li(1), one Li(2), one Sb(13), one Sb(4), and one Sb(6) atom to form distorted SLi2Sb3 square pyramids that share  a cornercorner with one S(11)Li2Sb3 square pyramid,  a cornercorner with one S(19)Li2Sb3 square pyramid,  an edgeedge with one S(11)Li2Sb3 square pyramid,  an edgeedge with one S(14)Li2Sb3 square pyramid,  an edgeedge with one S(19)Li2Sb3 square pyramid,  an edgeedge with one S(20)Li2Sb3 square pyramid,  an edgeedge with one S(6)Li2Sb3 square pyramid, and  an edgeedge with one S(13)LiSb3 tetrahedra. In the eighth S site, S(8) is bonded in a water-like geometry to one Sb(1) and one Sb(8) atom. In the ninth S site, S(9) is bonded in a distorted rectangular see-saw-like geometry to one Sb(12), one Sb(16), one Sb(7), and one Sb(8) atom. In the tenth S site, S(10) is bonded in a distorted rectangular see-saw-like geometry to one Sb(14), one Sb(16), one Sb(17), and one Sb(5) atom. In the eleventh S site, S(11) is bonded to one Li(1), one Li(3), one Sb(15), one Sb(4), and one Sb(6) atom to form SLi2Sb3 square pyramids that share  a cornercorner with one S(20)Li2Sb3 square pyramid,  a cornercorner with one S(7)Li2Sb3 square pyramid,  an edgeedge with one S(14)Li2Sb3 square pyramid,  an edgeedge with one S(19)Li2Sb3 square pyramid,  an edgeedge with one S(20)Li2Sb3 square pyramid,  an edgeedge with one S(6)Li2Sb3 square pyramid,  an edgeedge with one S(7)Li2Sb3 square pyramid, and  an edgeedge with one S(13)LiSb3 tetrahedra. In the twelfth S site, S(12) is bonded in a 4-coordinate geometry to one Li(2), one Sb(13), one Sb(2), and one Sb(8) atom. In the thirteenth S site, S(13) is bonded to one Li(2), one Sb(15), one Sb(4), and one Sb(9) atom to form distorted SLiSb3 tetrahedra that share  a cornercorner with one S(16)Sb5 square pyramid, corners with two equivalent S(19)Li2Sb3 square pyramids, corners with two equivalent S(6)Li2Sb3 square pyramids,  an edgeedge with one S(11)Li2Sb3 square pyramid,  an edgeedge with one S(20)Li2Sb3 square pyramid, and  an edgeedge with one S(7)Li2Sb3 square pyramid. In the fourteenth S site, S(14) is bonded to one Li(1), one Li(3), one Sb(11), one Sb(13), and one Sb(2) atom to form a mixture of distorted edge and corner-sharing SLi2Sb3 square pyramids. In the fifteenth S site, S(15) is bonded in a distorted rectangular see-saw-like geometry to one Sb(1), one Sb(12), one Sb(3), and one Sb(5) atom. In the sixteenth S site, S(16) is bonded to one Sb(1), one Sb(16), one Sb(5), one Sb(7), and one Sb(9) atom to form SSb5 square pyramids that share  a cornercorner with one S(13)LiSb3 tetrahedra,  an edgeedge with one S(25)Sb6 octahedra, and  an edgeedge with one S(27)Sb6 octahedra. In the seventeenth S site, S(17) is bonded in a rectangular see-saw-like geometry to one Sb(10), one Sb(17), one Sb(5), and one Sb(9) atom. In the eighteenth S site, S(18) is bonded in a distorted T-shaped geometry to one Sb(16), one Sb(17), and one Sb(9) atom. In the nineteenth S site, S(19) is bonded to one Li(2), one Li(3), one Sb(11), one Sb(13), and one Sb(4) atom to form SLi2Sb3 square pyramids that share  a cornercorner with one S(14)Li2Sb3 square pyramid,  a cornercorner with one S(7)Li2Sb3 square pyramid, corners with two equivalent S(13)LiSb3 tetrahedra,  an edgeedge with one S(11)Li2Sb3 square pyramid,  an edgeedge with one S(14)Li2Sb3 square pyramid,  an edgeedge with one S(20)Li2Sb3 square pyramid,  an edgeedge with one S(6)Li2Sb3 square pyramid, and  an edgeedge with one S(7)Li2Sb3 square pyramid. In the twentieth S site, S(20) is bonded to one Li(2), one Li(3), one Sb(15), one Sb(2), and one Sb(6) atom to form SLi2Sb3 square pyramids that share  a cornercorner with one S(11)Li2Sb3 square pyramid,  a cornercorner with one S(6)Li2Sb3 square pyramid,  an edgeedge with one S(11)Li2Sb3 square pyramid,  an edgeedge with one S(14)Li2Sb3 square pyramid,  an edgeedge with one S(19)Li2Sb3 square pyramid,  an edgeedge with one S(6)Li2Sb3 square pyramid,  an edgeedge with one S(7)Li2Sb3 square pyramid, and  an edgeedge with one S(13)LiSb3 tetrahedra. In the twenty-first S site, S(21) is bonded in a distorted trigonal non-coplanar geometry to one Sb(12), one Sb(3), and one Sb(8) atom. In the twenty-second S site, S(22) is bonded in a rectangular see-saw-like geometry to one Sb(10), one Sb(14), one Sb(16), and one Sb(9) atom. In the twenty-third S site, S(23) is bonded in a 4-coordinate geometry to one Li(3), one Sb(13), one Sb(3), and one Sb(6) atom. In the twenty-fourth S site, S(24) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Sb(11), one Sb(15), and one Sb(17) atom. In the twenty-fifth S site, S(25) is bonded to one Sb(1), one Sb(10), one Sb(12), one Sb(16), one Sb(17), and one Sb(8) atom to form SSb6 octahedra that share  an edgeedge with one S(27)Sb6 octahedra and  an edgeedge with one S(16)Sb5 square pyramid. In the twenty-sixth S site, S(26) is bonded in a distorted trigonal non-coplanar geometry to one Sb(10), one Sb(14), and one Sb(17) atom. In the twenty-seventh S site, S(27) is bonded to one Sb(10), one Sb(12), one Sb(14), one Sb(3), one Sb(5), and one Sb(7) atom to form SSb6 octahedra that share  an edgeedge with one S(25)Sb6 octahedra and  an edgeedge with one S(16)Sb5 square pyramid. is represented by the CIF card [CIF]
data_Li3Sb17S27
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.840
_cell_length_b   8.849
_cell_length_c   15.493
_cell_angle_alpha   103.863
_cell_angle_beta   95.382
_cell_angle_gamma   96.317
_symmetry_Int_Tables_number   1
_cell_volume   1160.430
_cell_formula_units_Z   1
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  0.168  0.170  0.506  1.0
  Li  Li1  1  0.502  0.499  0.502  1.0
  Li  Li2  1  0.836  0.833  0.502  1.0
  Sb  Sb3  1  0.622  0.332  0.921  1.0
  Sb  Sb4  1  0.126  0.594  0.617  1.0
  Sb  Sb5  1  0.887  0.006  0.808  1.0
  Sb  Sb6  1  0.537  0.059  0.386  1.0
  Sb  Sb7  1  0.052  0.332  0.067  1.0
  Sb  Sb8  1  0.815  0.282  0.618  1.0
  Sb  Sb9  1  0.283  0.994  0.921  1.0
  Sb  Sb10  1  0.534  0.654  0.807  1.0
  Sb  Sb11  1  0.468  0.320  0.183  1.0
  Sb  Sb12  1  0.710  0.002  0.069  1.0
  Sb  Sb13  1  0.206  0.724  0.387  1.0
  Sb  Sb14  1  0.958  0.663  0.929  1.0
  Sb  Sb15  1  0.453  0.952  0.611  1.0
  Sb  Sb16  1  0.135  0.996  0.187  1.0
  Sb  Sb17  1  0.870  0.388  0.386  1.0
  Sb  Sb18  1  0.379  0.660  0.068  1.0
  Sb  Sb19  1  0.795  0.658  0.186  1.0
  S  S20  1  0.157  0.015  0.774  1.0
  S  S21  1  0.104  0.329  0.654  1.0
  S  S22  1  0.221  0.015  0.351  1.0
  S  S23  1  0.561  0.023  0.873  1.0
  S  S24  1  0.168  0.304  0.222  1.0
  S  S25  1  0.180  0.468  0.463  1.0
  S  S26  1  0.477  0.199  0.535  1.0
  S  S27  1  0.504  0.363  0.775  1.0
  S  S28  1  0.236  0.689  0.881  1.0
  S  S29  1  0.097  0.650  0.125  1.0
  S  S30  1  0.842  0.130  0.463  1.0
  S  S31  1  0.439  0.648  0.648  1.0
  S  S32  1  0.559  0.344  0.353  1.0
  S  S33  1  0.157  0.879  0.535  1.0
  S  S34  1  0.899  0.353  0.879  1.0
  S  S35  1  0.325  0.347  0.010  1.0
  S  S36  1  0.757  0.317  0.131  1.0
  S  S37  1  0.508  0.642  0.223  1.0
  S  S38  1  0.513  0.796  0.466  1.0
  S  S39  1  0.820  0.538  0.535  1.0
  S  S40  1  0.829  0.692  0.776  1.0
  S  S41  1  0.432  0.992  0.130  1.0
  S  S42  1  0.782  0.992  0.647  1.0
  S  S43  1  0.892  0.679  0.353  1.0
  S  S44  1  0.665  0.672  0.004  1.0
  S  S45  1  0.838  0.971  0.221  1.0
  S  S46  1  0.994  0.004  0.001  1.0
[/CIF]
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