The structure described by Ba11(Nb3S14)2 crystallizes in the triclinic P1 space group. There are eleven inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one S(1), one S(14), one S(15), one S(18), one S(26), one S(28), one S(3), one S(4), one S(6), and two equivalent S(2) atoms. In the second Ba site, Ba(2) is bonded to one S(10), one S(12), one S(18), one S(20), one S(22), one S(24), one S(4), one S(6), one S(7), one S(9), and two equivalent S(8) atoms to form BaS12 cuboctahedra that share corners with two equivalent Ba(2)S12 cuboctahedra, corners with four equivalent Ba(4)S12 cuboctahedra,  a cornercorner with one Nb(4)S6 octahedra,  a faceface with one Ba(7)S12 cuboctahedra, faces with two equivalent Ba(10)S12 cuboctahedra,  a faceface with one Nb(5)S6 octahedra,  a faceface with one Nb(6)S6 octahedra, faces with two equivalent Nb(2)S6 octahedra, and faces with two equivalent Nb(3)S6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the third Ba site, Ba(3) is bonded in a 11-coordinate geometry to one S(1), one S(13), one S(14), one S(15), one S(17), one S(19), one S(27), one S(3), one S(5), and two equivalent S(16) atoms. In the fourth Ba site, Ba(4) is bonded to one S(11), one S(17), one S(19), one S(20), one S(22), one S(23), one S(25), one S(5), one S(7), one S(9), and two equivalent S(21) atoms to form BaS12 cuboctahedra that share corners with two equivalent Ba(4)S12 cuboctahedra, corners with four equivalent Ba(2)S12 cuboctahedra, corners with two equivalent Nb(4)S6 octahedra,  a faceface with one Ba(10)S12 cuboctahedra, faces with two equivalent Ba(7)S12 cuboctahedra,  a faceface with one Nb(2)S6 octahedra,  a faceface with one Nb(3)S6 octahedra, faces with two equivalent Nb(5)S6 octahedra, and faces with two equivalent Nb(6)S6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the fifth Ba site, Ba(5) is bonded in a 9-coordinate geometry to one S(11), one S(13), one S(14), one S(15), one S(16), one S(23), one S(25), and two equivalent S(27) atoms. In the sixth Ba site, Ba(6) is bonded in a 9-coordinate geometry to one S(1), one S(10), one S(11), one S(12), one S(13), one S(16), one S(26), one S(28), and one S(3) atom. In the seventh Ba site, Ba(7) is bonded to one S(1), one S(16), one S(17), one S(19), one S(21), one S(3), one S(4), one S(6), one S(7), one S(9), and two equivalent S(5) atoms to form BaS12 cuboctahedra that share corners with two equivalent Ba(7)S12 cuboctahedra, corners with four equivalent Ba(10)S12 cuboctahedra,  a cornercorner with one Nb(6)S6 octahedra, corners with two equivalent Nb(3)S6 octahedra,  a faceface with one Ba(2)S12 cuboctahedra, faces with two equivalent Ba(4)S12 cuboctahedra,  a faceface with one Nb(4)S6 octahedra,  a faceface with one Nb(5)S6 octahedra, and faces with two equivalent Nb(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the eighth Ba site, Ba(8) is bonded in a 11-coordinate geometry to one S(10), one S(12), one S(13), one S(21), one S(23), one S(25), one S(27), one S(7), one S(9), and two equivalent S(11) atoms. In the ninth Ba site, Ba(9) is bonded in a 9-coordinate geometry to one S(14), one S(15), one S(2), one S(23), one S(24), one S(25), one S(26), one S(27), and one S(28) atom. In the tenth Ba site, Ba(10) is bonded to one S(14), one S(15), one S(17), one S(19), one S(2), one S(20), one S(22), one S(4), one S(6), one S(8), and two equivalent S(18) atoms to form BaS12 cuboctahedra that share corners with two equivalent Ba(10)S12 cuboctahedra, corners with four equivalent Ba(7)S12 cuboctahedra,  a cornercorner with one Nb(3)S6 octahedra, corners with two equivalent Nb(6)S6 octahedra,  a faceface with one Ba(4)S12 cuboctahedra, faces with two equivalent Ba(2)S12 cuboctahedra,  a faceface with one Nb(2)S6 octahedra, faces with two equivalent Nb(4)S6 octahedra, and faces with two equivalent Nb(5)S6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. In the eleventh Ba site, Ba(11) is bonded in a 11-coordinate geometry to one S(10), one S(12), one S(20), one S(22), one S(23), one S(25), one S(26), one S(28), one S(8), and two equivalent S(24) atoms. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom. In the second Nb site, Nb(2) is bonded to one S(4), one S(5), one S(6), one S(7), one S(8), and one S(9) atom to form NbS6 octahedra that share  a faceface with one Ba(10)S12 cuboctahedra,  a faceface with one Ba(4)S12 cuboctahedra, faces with two equivalent Ba(2)S12 cuboctahedra, faces with two equivalent Ba(7)S12 cuboctahedra, and  a faceface with one Nb(3)S6 octahedra. In the third Nb site, Nb(3) is bonded to one S(10), one S(11), one S(12), one S(7), one S(8), and one S(9) atom to form distorted NbS6 octahedra that share  a cornercorner with one Ba(10)S12 cuboctahedra, corners with two equivalent Ba(7)S12 cuboctahedra,  a faceface with one Ba(4)S12 cuboctahedra, faces with two equivalent Ba(2)S12 cuboctahedra, and  a faceface with one Nb(2)S6 octahedra. In the fourth Nb site, Nb(4) is bonded to one S(14), one S(15), one S(16), one S(17), one S(18), and one S(19) atom to form distorted NbS6 octahedra that share  a cornercorner with one Ba(2)S12 cuboctahedra, corners with two equivalent Ba(4)S12 cuboctahedra,  a faceface with one Ba(7)S12 cuboctahedra, faces with two equivalent Ba(10)S12 cuboctahedra, and  a faceface with one Nb(5)S6 octahedra. In the fifth Nb site, Nb(5) is bonded to one S(17), one S(18), one S(19), one S(20), one S(21), and one S(22) atom to form NbS6 octahedra that share  a faceface with one Ba(2)S12 cuboctahedra,  a faceface with one Ba(7)S12 cuboctahedra, faces with two equivalent Ba(10)S12 cuboctahedra, faces with two equivalent Ba(4)S12 cuboctahedra,  a faceface with one Nb(4)S6 octahedra, and  a faceface with one Nb(6)S6 octahedra. In the sixth Nb site, Nb(6) is bonded to one S(20), one S(21), one S(22), one S(23), one S(24), and one S(25) atom to form distorted NbS6 octahedra that share  a cornercorner with one Ba(7)S12 cuboctahedra, corners with two equivalent Ba(10)S12 cuboctahedra,  a faceface with one Ba(2)S12 cuboctahedra, faces with two equivalent Ba(4)S12 cuboctahedra, and  a faceface with one Nb(5)S6 octahedra. There are twenty-eight inequivalent S sites. In the first S site, S(1) is bonded to one Ba(1), one Ba(3), one Ba(6), one Ba(7), and one Nb(1) atom to form distorted SBa4Nb trigonal bipyramids that share  a cornercorner with one S(18)Ba4Nb2 octahedra,  a cornercorner with one S(21)Ba4Nb2 octahedra,  a cornercorner with one S(5)Ba4Nb2 octahedra,  a cornercorner with one S(6)Ba4Nb2 octahedra,  a cornercorner with one S(7)Ba4Nb2 octahedra,  a cornercorner with one S(9)Ba4Nb2 octahedra, corners with two equivalent S(17)Ba4Nb2 octahedra,  an edgeedge with one S(19)Ba4Nb2 octahedra,  an edgeedge with one S(6)Ba4Nb2 octahedra,  an edgeedge with one S(13)Ba4S square pyramid,  a faceface with one S(4)Ba4Nb2 octahedra, and  a faceface with one S(5)Ba4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 20-70°. In the second S site, S(2) is bonded in a distorted single-bond geometry to one Ba(10), one Ba(9), two equivalent Ba(1), and one Nb(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), one Ba(6), one Ba(7), and one Nb(1) atom. In the fourth S site, S(4) is bonded to one Ba(1), one Ba(10), one Ba(2), one Ba(7), one Nb(1), and one Nb(2) atom to form distorted SBa4Nb2 octahedra that share  a cornercorner with one S(18)Ba4Nb2 octahedra,  a cornercorner with one S(21)Ba4Nb2 octahedra,  a cornercorner with one S(5)Ba4Nb2 octahedra,  a cornercorner with one S(8)Ba4Nb2 octahedra,  a cornercorner with one S(9)Ba4Nb2 octahedra, corners with two equivalent S(17)Ba4Nb2 octahedra, corners with two equivalent S(19)Ba4Nb2 octahedra, corners with two equivalent S(20)Ba4Nb2 octahedra,  an edgeedge with one S(22)Ba4Nb2 octahedra,  an edgeedge with one S(9)Ba4Nb2 octahedra,  a faceface with one S(18)Ba4Nb2 octahedra,  a faceface with one S(5)Ba4Nb2 octahedra,  a faceface with one S(7)Ba4Nb2 octahedra,  a faceface with one S(8)Ba4Nb2 octahedra, faces with two equivalent S(6)Ba4Nb2 octahedra, and  a faceface with one S(1)Ba4Nb trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-62°. In the fifth S site, S(5) is bonded to one Ba(3), one Ba(4), two equivalent Ba(7), one Nb(1), and one Nb(2) atom to form distorted SBa4Nb2 octahedra that share  a cornercorner with one S(17)Ba4Nb2 octahedra,  a cornercorner with one S(19)Ba4Nb2 octahedra,  a cornercorner with one S(20)Ba4Nb2 octahedra,  a cornercorner with one S(22)Ba4Nb2 octahedra,  a cornercorner with one S(4)Ba4Nb2 octahedra,  a cornercorner with one S(6)Ba4Nb2 octahedra,  a cornercorner with one S(7)Ba4Nb2 octahedra,  a cornercorner with one S(8)Ba4Nb2 octahedra,  a cornercorner with one S(9)Ba4Nb2 octahedra, corners with two equivalent S(5)Ba4Nb2 octahedra,  a cornercorner with one S(13)Ba4S square pyramid,  a cornercorner with one S(1)Ba4Nb trigonal bipyramid, edges with two equivalent S(21)Ba4Nb2 octahedra,  a faceface with one S(17)Ba4Nb2 octahedra,  a faceface with one S(19)Ba4Nb2 octahedra,  a faceface with one S(4)Ba4Nb2 octahedra,  a faceface with one S(6)Ba4Nb2 octahedra,  a faceface with one S(7)Ba4Nb2 octahedra,  a faceface with one S(9)Ba4Nb2 octahedra, and  a faceface with one S(1)Ba4Nb trigonal bipyramid. The corner-sharing octahedral tilt angles range from 2-62°. In the sixth S site, S(6) is bonded to one Ba(1), one Ba(10), one Ba(2), one Ba(7), one Nb(1), and one Nb(2) atom to form distorted SBa4Nb2 octahedra that share  a cornercorner with one S(18)Ba4Nb2 octahedra,  a cornercorner with one S(21)Ba4Nb2 octahedra,  a cornercorner with one S(5)Ba4Nb2 octahedra,  a cornercorner with one S(7)Ba4Nb2 octahedra,  a cornercorner with one S(8)Ba4Nb2 octahedra, corners with two equivalent S(17)Ba4Nb2 octahedra, corners with two equivalent S(19)Ba4Nb2 octahedra, corners with two equivalent S(22)Ba4Nb2 octahedra,  a cornercorner with one S(1)Ba4Nb trigonal bipyramid,  an edgeedge with one S(20)Ba4Nb2 octahedra,  an edgeedge with one S(7)Ba4Nb2 octahedra,  an edgeedge with one S(1)Ba4Nb trigonal bipyramid,  a faceface with one S(18)Ba4Nb2 octahedra,  a faceface with one S(5)Ba4Nb2 octahedra,  a faceface with one S(8)Ba4Nb2 octahedra,  a faceface with one S(9)Ba4Nb2 octahedra, and faces with two equivalent S(4)Ba4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 2-61°. In the seventh S site, S(7) is bonded to one Ba(2), one Ba(4), one Ba(7), one Ba(8), one Nb(2), and one Nb(3) atom to form distorted SBa4Nb2 octahedra that share  a cornercorner with one S(18)Ba4Nb2 octahedra,  a cornercorner with one S(21)Ba4Nb2 octahedra,  a cornercorner with one S(5)Ba4Nb2 octahedra,  a cornercorner with one S(6)Ba4Nb2 octahedra,  a cornercorner with one S(8)Ba4Nb2 octahedra, corners with two equivalent S(17)Ba4Nb2 octahedra, corners with two equivalent S(20)Ba4Nb2 octahedra, corners with two equivalent S(22)Ba4Nb2 octahedra,  a cornercorner with one S(13)Ba4S square pyramid,  a cornercorner with one S(1)Ba4Nb trigonal bipyramid,  an edgeedge with one S(19)Ba4Nb2 octahedra,  an edgeedge with one S(6)Ba4Nb2 octahedra,  a faceface with one S(21)Ba4Nb2 octahedra,  a faceface with one S(4)Ba4Nb2 octahedra,  a faceface with one S(5)Ba4Nb2 octahedra,  a faceface with one S(8)Ba4Nb2 octahedra, and faces with two equivalent S(9)Ba4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the eighth S site, S(8) is bonded to one Ba(10), one Ba(11), two equivalent Ba(2), one Nb(2), and one Nb(3) atom to form a mixture of distorted corner, face, and edge-sharing SBa4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 2-62°. In the ninth S site, S(9) is bonded to one Ba(2), one Ba(4), one Ba(7), one Ba(8), one Nb(2), and one Nb(3) atom to form distorted SBa4Nb2 octahedra that share  a cornercorner with one S(18)Ba4Nb2 octahedra,  a cornercorner with one S(21)Ba4Nb2 octahedra,  a cornercorner with one S(4)Ba4Nb2 octahedra,  a cornercorner with one S(5)Ba4Nb2 octahedra,  a cornercorner with one S(8)Ba4Nb2 octahedra, corners with two equivalent S(19)Ba4Nb2 octahedra, corners with two equivalent S(20)Ba4Nb2 octahedra, corners with two equivalent S(22)Ba4Nb2 octahedra,  a cornercorner with one S(13)Ba4S square pyramid,  a cornercorner with one S(1)Ba4Nb trigonal bipyramid,  an edgeedge with one S(17)Ba4Nb2 octahedra,  an edgeedge with one S(4)Ba4Nb2 octahedra,  a faceface with one S(21)Ba4Nb2 octahedra,  a faceface with one S(5)Ba4Nb2 octahedra,  a faceface with one S(6)Ba4Nb2 octahedra,  a faceface with one S(8)Ba4Nb2 octahedra, and faces with two equivalent S(7)Ba4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the tenth S site, S(10) is bonded in a distorted single-bond geometry to one Ba(11), one Ba(2), one Ba(6), one Ba(8), and one Nb(3) atom. In the eleventh S site, S(11) is bonded in a 6-coordinate geometry to one Ba(4), one Ba(5), one Ba(6), two equivalent Ba(8), and one Nb(3) atom. In the twelfth S site, S(12) is bonded in a 5-coordinate geometry to one Ba(11), one Ba(2), one Ba(6), one Ba(8), and one Nb(3) atom. In the thirteenth S site, S(13) is bonded to one Ba(3), one Ba(5), one Ba(6), one Ba(8), and one S(27) atom to form distorted SBa4S square pyramids that share  a cornercorner with one S(17)Ba4Nb2 octahedra,  a cornercorner with one S(19)Ba4Nb2 octahedra,  a cornercorner with one S(21)Ba4Nb2 octahedra,  a cornercorner with one S(5)Ba4Nb2 octahedra,  a cornercorner with one S(7)Ba4Nb2 octahedra,  a cornercorner with one S(9)Ba4Nb2 octahedra, and  an edgeedge with one S(1)Ba4Nb trigonal bipyramid. The corner-sharing octahedral tilt angles range from 22-58°. In the fourteenth S site, S(14) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(10), one Ba(3), one Ba(5), one Ba(9), and one Nb(4) atom. In the fifteenth S site, S(15) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(10), one Ba(3), one Ba(5), one Ba(9), and one Nb(4) atom. In the sixteenth S site, S(16) is bonded in a 1-coordinate geometry to one Ba(5), one Ba(6), one Ba(7), two equivalent Ba(3), and one Nb(4) atom. In the seventeenth S site, S(17) is bonded to one Ba(10), one Ba(3), one Ba(4), one Ba(7), one Nb(4), and one Nb(5) atom to form distorted SBa4Nb2 octahedra that share  a cornercorner with one S(18)Ba4Nb2 octahedra,  a cornercorner with one S(21)Ba4Nb2 octahedra,  a cornercorner with one S(22)Ba4Nb2 octahedra,  a cornercorner with one S(5)Ba4Nb2 octahedra,  a cornercorner with one S(8)Ba4Nb2 octahedra, corners with two equivalent S(4)Ba4Nb2 octahedra, corners with two equivalent S(6)Ba4Nb2 octahedra, corners with two equivalent S(7)Ba4Nb2 octahedra,  a cornercorner with one S(13)Ba4S square pyramid, corners with two equivalent S(1)Ba4Nb trigonal bipyramids,  an edgeedge with one S(22)Ba4Nb2 octahedra,  an edgeedge with one S(9)Ba4Nb2 octahedra,  a faceface with one S(18)Ba4Nb2 octahedra,  a faceface with one S(20)Ba4Nb2 octahedra,  a faceface with one S(21)Ba4Nb2 octahedra,  a faceface with one S(5)Ba4Nb2 octahedra, and faces with two equivalent S(19)Ba4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the eighteenth S site, S(18) is bonded to one Ba(1), one Ba(2), two equivalent Ba(10), one Nb(4), and one Nb(5) atom to form distorted SBa4Nb2 octahedra that share  a cornercorner with one S(17)Ba4Nb2 octahedra,  a cornercorner with one S(19)Ba4Nb2 octahedra,  a cornercorner with one S(20)Ba4Nb2 octahedra,  a cornercorner with one S(21)Ba4Nb2 octahedra,  a cornercorner with one S(22)Ba4Nb2 octahedra,  a cornercorner with one S(4)Ba4Nb2 octahedra,  a cornercorner with one S(6)Ba4Nb2 octahedra,  a cornercorner with one S(7)Ba4Nb2 octahedra,  a cornercorner with one S(9)Ba4Nb2 octahedra, corners with two equivalent S(18)Ba4Nb2 octahedra,  a cornercorner with one S(1)Ba4Nb trigonal bipyramid, edges with two equivalent S(8)Ba4Nb2 octahedra,  a faceface with one S(17)Ba4Nb2 octahedra,  a faceface with one S(19)Ba4Nb2 octahedra,  a faceface with one S(20)Ba4Nb2 octahedra,  a faceface with one S(22)Ba4Nb2 octahedra,  a faceface with one S(4)Ba4Nb2 octahedra, and  a faceface with one S(6)Ba4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the nineteenth S site, S(19) is bonded to one Ba(10), one Ba(3), one Ba(4), one Ba(7), one Nb(4), and one Nb(5) atom to form distorted SBa4Nb2 octahedra that share  a cornercorner with one S(18)Ba4Nb2 octahedra,  a cornercorner with one S(20)Ba4Nb2 octahedra,  a cornercorner with one S(21)Ba4Nb2 octahedra,  a cornercorner with one S(5)Ba4Nb2 octahedra,  a cornercorner with one S(8)Ba4Nb2 octahedra, corners with two equivalent S(4)Ba4Nb2 octahedra, corners with two equivalent S(6)Ba4Nb2 octahedra, corners with two equivalent S(9)Ba4Nb2 octahedra,  a cornercorner with one S(13)Ba4S square pyramid,  an edgeedge with one S(20)Ba4Nb2 octahedra,  an edgeedge with one S(7)Ba4Nb2 octahedra,  an edgeedge with one S(1)Ba4Nb trigonal bipyramid,  a faceface with one S(18)Ba4Nb2 octahedra,  a faceface with one S(21)Ba4Nb2 octahedra,  a faceface with one S(22)Ba4Nb2 octahedra,  a faceface with one S(5)Ba4Nb2 octahedra, and faces with two equivalent S(17)Ba4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 2-61°. In the twentieth S site, S(20) is bonded to one Ba(10), one Ba(11), one Ba(2), one Ba(4), one Nb(5), and one Nb(6) atom to form a mixture of distorted corner, face, and edge-sharing SBa4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the twenty-first S site, S(21) is bonded to one Ba(7), one Ba(8), two equivalent Ba(4), one Nb(5), and one Nb(6) atom to form distorted SBa4Nb2 octahedra that share  a cornercorner with one S(17)Ba4Nb2 octahedra,  a cornercorner with one S(18)Ba4Nb2 octahedra,  a cornercorner with one S(19)Ba4Nb2 octahedra,  a cornercorner with one S(20)Ba4Nb2 octahedra,  a cornercorner with one S(22)Ba4Nb2 octahedra,  a cornercorner with one S(4)Ba4Nb2 octahedra,  a cornercorner with one S(6)Ba4Nb2 octahedra,  a cornercorner with one S(7)Ba4Nb2 octahedra,  a cornercorner with one S(9)Ba4Nb2 octahedra, corners with two equivalent S(21)Ba4Nb2 octahedra,  a cornercorner with one S(13)Ba4S square pyramid,  a cornercorner with one S(1)Ba4Nb trigonal bipyramid, edges with two equivalent S(5)Ba4Nb2 octahedra,  a faceface with one S(17)Ba4Nb2 octahedra,  a faceface with one S(19)Ba4Nb2 octahedra,  a faceface with one S(20)Ba4Nb2 octahedra,  a faceface with one S(22)Ba4Nb2 octahedra,  a faceface with one S(7)Ba4Nb2 octahedra, and  a faceface with one S(9)Ba4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 3-62°. In the twenty-second S site, S(22) is bonded to one Ba(10), one Ba(11), one Ba(2), one Ba(4), one Nb(5), and one Nb(6) atom to form a mixture of distorted corner, face, and edge-sharing SBa4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the twenty-third S site, S(23) is bonded in a 6-coordinate geometry to one Ba(11), one Ba(4), one Ba(5), one Ba(8), one Ba(9), and one Nb(6) atom. In the twenty-fourth S site, S(24) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(9), two equivalent Ba(11), and one Nb(6) atom. In the twenty-fifth S site, S(25) is bonded in a distorted single-bond geometry to one Ba(11), one Ba(4), one Ba(5), one Ba(8), one Ba(9), and one Nb(6) atom. In the twenty-sixth S site, S(26) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(11), one Ba(6), one Ba(9), and one S(28) atom. In the twenty-seventh S site, S(27) is bonded in a 6-coordinate geometry to one Ba(3), one Ba(8), one Ba(9), two equivalent Ba(5), and one S(13) atom. In the twenty-eighth S site, S(28) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(11), one Ba(6), one Ba(9), and one S(26) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba11(Nb3S14)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.020
_cell_length_b   12.036
_cell_length_c   14.628
_cell_angle_alpha   98.119
_cell_angle_beta   103.637
_cell_angle_gamma   90.331
_symmetry_Int_Tables_number   1
_cell_volume   1188.118
_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
  Ba  Ba0  1  0.102  0.033  0.215  1.0
  Ba  Ba1  1  0.305  0.105  0.606  1.0
  Ba  Ba2  1  0.609  0.534  0.211  1.0
  Ba  Ba3  1  0.802  0.594  0.604  1.0
  Ba  Ba4  1  0.966  0.658  0.996  1.0
  Ba  Ba5  1  0.988  0.281  0.001  1.0
  Ba  Ba6  1  0.198  0.400  0.397  1.0
  Ba  Ba7  1  0.394  0.461  0.788  1.0
  Ba  Ba8  1  0.498  0.855  0.007  1.0
  Ba  Ba9  1  0.698  0.900  0.396  1.0
  Ba  Ba10  1  0.889  0.965  0.785  1.0
  Nb  Nb11  1  0.625  0.216  0.267  1.0
  Nb  Nb12  1  0.760  0.243  0.500  1.0
  Nb  Nb13  1  0.865  0.292  0.735  1.0
  Nb  Nb14  1  0.136  0.701  0.264  1.0
  Nb  Nb15  1  0.254  0.756  0.500  1.0
  Nb  Nb16  1  0.354  0.788  0.732  1.0
  S  S17  1  0.862  0.284  0.199  1.0
  S  S18  1  0.601  0.028  0.205  1.0
  S  S19  1  0.342  0.283  0.185  1.0
  S  S20  1  0.951  0.151  0.400  1.0
  S  S21  1  0.696  0.395  0.397  1.0
  S  S22  1  0.452  0.155  0.398  1.0
  S  S23  1  0.045  0.353  0.607  1.0
  S  S24  1  0.799  0.101  0.603  1.0
  S  S25  1  0.568  0.352  0.609  1.0
  S  S26  1  0.155  0.213  0.807  1.0
  S  S27  1  0.921  0.468  0.826  1.0
  S  S28  1  0.649  0.215  0.808  1.0
  S  S29  1  0.616  0.448  0.000  1.0
  S  S30  1  0.334  0.786  0.185  1.0
  S  S31  1  0.840  0.779  0.190  1.0
  S  S32  1  0.102  0.526  0.173  1.0
  S  S33  1  0.435  0.648  0.390  1.0
  S  S34  1  0.197  0.897  0.396  1.0
  S  S35  1  0.956  0.647  0.390  1.0
  S  S36  1  0.548  0.847  0.601  1.0
  S  S37  1  0.297  0.604  0.603  1.0
  S  S38  1  0.053  0.846  0.602  1.0
  S  S39  1  0.653  0.718  0.809  1.0
  S  S40  1  0.401  0.971  0.803  1.0
  S  S41  1  0.151  0.723  0.818  1.0
  S  S42  1  0.847  0.008  1.000  1.0
  S  S43  1  0.454  0.594  0.998  1.0
  S  S44  1  0.144  0.008  0.000  1.0
[/CIF]
.
The structure described by Ba11(Nb3S14)2 crystallizes in the triclinic P1 space group. There are eleven inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one S(1), one S(14), one S(15), one S(18), one S(26), one S(28), one S(3), one S(4), one S(6), and two equivalent S(2) atoms. In the second Ba site, Ba(2) is bonded to one S(10), one S(12), one S(18), one S(20), one S(22), one S(24), one S(4), one S(6), one S(7), one S(9), and two equivalent S(8) atoms to form BaS12 cuboctahedra that share corners with two equivalent Ba(2)S12 cuboctahedra, corners with four equivalent Ba(4)S12 cuboctahedra,  a cornercorner with one Nb(4)S6 octahedra,  a faceface with one Ba(7)S12 cuboctahedra, faces with two equivalent Ba(10)S12 cuboctahedra,  a faceface with one Nb(5)S6 octahedra,  a faceface with one Nb(6)S6 octahedra, faces with two equivalent Nb(2)S6 octahedra, and faces with two equivalent Nb(3)S6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the third Ba site, Ba(3) is bonded in a 11-coordinate geometry to one S(1), one S(13), one S(14), one S(15), one S(17), one S(19), one S(27), one S(3), one S(5), and two equivalent S(16) atoms. In the fourth Ba site, Ba(4) is bonded to one S(11), one S(17), one S(19), one S(20), one S(22), one S(23), one S(25), one S(5), one S(7), one S(9), and two equivalent S(21) atoms to form BaS12 cuboctahedra that share corners with two equivalent Ba(4)S12 cuboctahedra, corners with four equivalent Ba(2)S12 cuboctahedra, corners with two equivalent Nb(4)S6 octahedra,  a faceface with one Ba(10)S12 cuboctahedra, faces with two equivalent Ba(7)S12 cuboctahedra,  a faceface with one Nb(2)S6 octahedra,  a faceface with one Nb(3)S6 octahedra, faces with two equivalent Nb(5)S6 octahedra, and faces with two equivalent Nb(6)S6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the fifth Ba site, Ba(5) is bonded in a 9-coordinate geometry to one S(11), one S(13), one S(14), one S(15), one S(16), one S(23), one S(25), and two equivalent S(27) atoms. In the sixth Ba site, Ba(6) is bonded in a 9-coordinate geometry to one S(1), one S(10), one S(11), one S(12), one S(13), one S(16), one S(26), one S(28), and one S(3) atom. In the seventh Ba site, Ba(7) is bonded to one S(1), one S(16), one S(17), one S(19), one S(21), one S(3), one S(4), one S(6), one S(7), one S(9), and two equivalent S(5) atoms to form BaS12 cuboctahedra that share corners with two equivalent Ba(7)S12 cuboctahedra, corners with four equivalent Ba(10)S12 cuboctahedra,  a cornercorner with one Nb(6)S6 octahedra, corners with two equivalent Nb(3)S6 octahedra,  a faceface with one Ba(2)S12 cuboctahedra, faces with two equivalent Ba(4)S12 cuboctahedra,  a faceface with one Nb(4)S6 octahedra,  a faceface with one Nb(5)S6 octahedra, and faces with two equivalent Nb(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the eighth Ba site, Ba(8) is bonded in a 11-coordinate geometry to one S(10), one S(12), one S(13), one S(21), one S(23), one S(25), one S(27), one S(7), one S(9), and two equivalent S(11) atoms. In the ninth Ba site, Ba(9) is bonded in a 9-coordinate geometry to one S(14), one S(15), one S(2), one S(23), one S(24), one S(25), one S(26), one S(27), and one S(28) atom. In the tenth Ba site, Ba(10) is bonded to one S(14), one S(15), one S(17), one S(19), one S(2), one S(20), one S(22), one S(4), one S(6), one S(8), and two equivalent S(18) atoms to form BaS12 cuboctahedra that share corners with two equivalent Ba(10)S12 cuboctahedra, corners with four equivalent Ba(7)S12 cuboctahedra,  a cornercorner with one Nb(3)S6 octahedra, corners with two equivalent Nb(6)S6 octahedra,  a faceface with one Ba(4)S12 cuboctahedra, faces with two equivalent Ba(2)S12 cuboctahedra,  a faceface with one Nb(2)S6 octahedra, faces with two equivalent Nb(4)S6 octahedra, and faces with two equivalent Nb(5)S6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. In the eleventh Ba site, Ba(11) is bonded in a 11-coordinate geometry to one S(10), one S(12), one S(20), one S(22), one S(23), one S(25), one S(26), one S(28), one S(8), and two equivalent S(24) atoms. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom. In the second Nb site, Nb(2) is bonded to one S(4), one S(5), one S(6), one S(7), one S(8), and one S(9) atom to form NbS6 octahedra that share  a faceface with one Ba(10)S12 cuboctahedra,  a faceface with one Ba(4)S12 cuboctahedra, faces with two equivalent Ba(2)S12 cuboctahedra, faces with two equivalent Ba(7)S12 cuboctahedra, and  a faceface with one Nb(3)S6 octahedra. In the third Nb site, Nb(3) is bonded to one S(10), one S(11), one S(12), one S(7), one S(8), and one S(9) atom to form distorted NbS6 octahedra that share  a cornercorner with one Ba(10)S12 cuboctahedra, corners with two equivalent Ba(7)S12 cuboctahedra,  a faceface with one Ba(4)S12 cuboctahedra, faces with two equivalent Ba(2)S12 cuboctahedra, and  a faceface with one Nb(2)S6 octahedra. In the fourth Nb site, Nb(4) is bonded to one S(14), one S(15), one S(16), one S(17), one S(18), and one S(19) atom to form distorted NbS6 octahedra that share  a cornercorner with one Ba(2)S12 cuboctahedra, corners with two equivalent Ba(4)S12 cuboctahedra,  a faceface with one Ba(7)S12 cuboctahedra, faces with two equivalent Ba(10)S12 cuboctahedra, and  a faceface with one Nb(5)S6 octahedra. In the fifth Nb site, Nb(5) is bonded to one S(17), one S(18), one S(19), one S(20), one S(21), and one S(22) atom to form NbS6 octahedra that share  a faceface with one Ba(2)S12 cuboctahedra,  a faceface with one Ba(7)S12 cuboctahedra, faces with two equivalent Ba(10)S12 cuboctahedra, faces with two equivalent Ba(4)S12 cuboctahedra,  a faceface with one Nb(4)S6 octahedra, and  a faceface with one Nb(6)S6 octahedra. In the sixth Nb site, Nb(6) is bonded to one S(20), one S(21), one S(22), one S(23), one S(24), and one S(25) atom to form distorted NbS6 octahedra that share  a cornercorner with one Ba(7)S12 cuboctahedra, corners with two equivalent Ba(10)S12 cuboctahedra,  a faceface with one Ba(2)S12 cuboctahedra, faces with two equivalent Ba(4)S12 cuboctahedra, and  a faceface with one Nb(5)S6 octahedra. There are twenty-eight inequivalent S sites. In the first S site, S(1) is bonded to one Ba(1), one Ba(3), one Ba(6), one Ba(7), and one Nb(1) atom to form distorted SBa4Nb trigonal bipyramids that share  a cornercorner with one S(18)Ba4Nb2 octahedra,  a cornercorner with one S(21)Ba4Nb2 octahedra,  a cornercorner with one S(5)Ba4Nb2 octahedra,  a cornercorner with one S(6)Ba4Nb2 octahedra,  a cornercorner with one S(7)Ba4Nb2 octahedra,  a cornercorner with one S(9)Ba4Nb2 octahedra, corners with two equivalent S(17)Ba4Nb2 octahedra,  an edgeedge with one S(19)Ba4Nb2 octahedra,  an edgeedge with one S(6)Ba4Nb2 octahedra,  an edgeedge with one S(13)Ba4S square pyramid,  a faceface with one S(4)Ba4Nb2 octahedra, and  a faceface with one S(5)Ba4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 20-70°. In the second S site, S(2) is bonded in a distorted single-bond geometry to one Ba(10), one Ba(9), two equivalent Ba(1), and one Nb(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), one Ba(6), one Ba(7), and one Nb(1) atom. In the fourth S site, S(4) is bonded to one Ba(1), one Ba(10), one Ba(2), one Ba(7), one Nb(1), and one Nb(2) atom to form distorted SBa4Nb2 octahedra that share  a cornercorner with one S(18)Ba4Nb2 octahedra,  a cornercorner with one S(21)Ba4Nb2 octahedra,  a cornercorner with one S(5)Ba4Nb2 octahedra,  a cornercorner with one S(8)Ba4Nb2 octahedra,  a cornercorner with one S(9)Ba4Nb2 octahedra, corners with two equivalent S(17)Ba4Nb2 octahedra, corners with two equivalent S(19)Ba4Nb2 octahedra, corners with two equivalent S(20)Ba4Nb2 octahedra,  an edgeedge with one S(22)Ba4Nb2 octahedra,  an edgeedge with one S(9)Ba4Nb2 octahedra,  a faceface with one S(18)Ba4Nb2 octahedra,  a faceface with one S(5)Ba4Nb2 octahedra,  a faceface with one S(7)Ba4Nb2 octahedra,  a faceface with one S(8)Ba4Nb2 octahedra, faces with two equivalent S(6)Ba4Nb2 octahedra, and  a faceface with one S(1)Ba4Nb trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-62°. In the fifth S site, S(5) is bonded to one Ba(3), one Ba(4), two equivalent Ba(7), one Nb(1), and one Nb(2) atom to form distorted SBa4Nb2 octahedra that share  a cornercorner with one S(17)Ba4Nb2 octahedra,  a cornercorner with one S(19)Ba4Nb2 octahedra,  a cornercorner with one S(20)Ba4Nb2 octahedra,  a cornercorner with one S(22)Ba4Nb2 octahedra,  a cornercorner with one S(4)Ba4Nb2 octahedra,  a cornercorner with one S(6)Ba4Nb2 octahedra,  a cornercorner with one S(7)Ba4Nb2 octahedra,  a cornercorner with one S(8)Ba4Nb2 octahedra,  a cornercorner with one S(9)Ba4Nb2 octahedra, corners with two equivalent S(5)Ba4Nb2 octahedra,  a cornercorner with one S(13)Ba4S square pyramid,  a cornercorner with one S(1)Ba4Nb trigonal bipyramid, edges with two equivalent S(21)Ba4Nb2 octahedra,  a faceface with one S(17)Ba4Nb2 octahedra,  a faceface with one S(19)Ba4Nb2 octahedra,  a faceface with one S(4)Ba4Nb2 octahedra,  a faceface with one S(6)Ba4Nb2 octahedra,  a faceface with one S(7)Ba4Nb2 octahedra,  a faceface with one S(9)Ba4Nb2 octahedra, and  a faceface with one S(1)Ba4Nb trigonal bipyramid. The corner-sharing octahedral tilt angles range from 2-62°. In the sixth S site, S(6) is bonded to one Ba(1), one Ba(10), one Ba(2), one Ba(7), one Nb(1), and one Nb(2) atom to form distorted SBa4Nb2 octahedra that share  a cornercorner with one S(18)Ba4Nb2 octahedra,  a cornercorner with one S(21)Ba4Nb2 octahedra,  a cornercorner with one S(5)Ba4Nb2 octahedra,  a cornercorner with one S(7)Ba4Nb2 octahedra,  a cornercorner with one S(8)Ba4Nb2 octahedra, corners with two equivalent S(17)Ba4Nb2 octahedra, corners with two equivalent S(19)Ba4Nb2 octahedra, corners with two equivalent S(22)Ba4Nb2 octahedra,  a cornercorner with one S(1)Ba4Nb trigonal bipyramid,  an edgeedge with one S(20)Ba4Nb2 octahedra,  an edgeedge with one S(7)Ba4Nb2 octahedra,  an edgeedge with one S(1)Ba4Nb trigonal bipyramid,  a faceface with one S(18)Ba4Nb2 octahedra,  a faceface with one S(5)Ba4Nb2 octahedra,  a faceface with one S(8)Ba4Nb2 octahedra,  a faceface with one S(9)Ba4Nb2 octahedra, and faces with two equivalent S(4)Ba4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 2-61°. In the seventh S site, S(7) is bonded to one Ba(2), one Ba(4), one Ba(7), one Ba(8), one Nb(2), and one Nb(3) atom to form distorted SBa4Nb2 octahedra that share  a cornercorner with one S(18)Ba4Nb2 octahedra,  a cornercorner with one S(21)Ba4Nb2 octahedra,  a cornercorner with one S(5)Ba4Nb2 octahedra,  a cornercorner with one S(6)Ba4Nb2 octahedra,  a cornercorner with one S(8)Ba4Nb2 octahedra, corners with two equivalent S(17)Ba4Nb2 octahedra, corners with two equivalent S(20)Ba4Nb2 octahedra, corners with two equivalent S(22)Ba4Nb2 octahedra,  a cornercorner with one S(13)Ba4S square pyramid,  a cornercorner with one S(1)Ba4Nb trigonal bipyramid,  an edgeedge with one S(19)Ba4Nb2 octahedra,  an edgeedge with one S(6)Ba4Nb2 octahedra,  a faceface with one S(21)Ba4Nb2 octahedra,  a faceface with one S(4)Ba4Nb2 octahedra,  a faceface with one S(5)Ba4Nb2 octahedra,  a faceface with one S(8)Ba4Nb2 octahedra, and faces with two equivalent S(9)Ba4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the eighth S site, S(8) is bonded to one Ba(10), one Ba(11), two equivalent Ba(2), one Nb(2), and one Nb(3) atom to form a mixture of distorted corner, face, and edge-sharing SBa4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 2-62°. In the ninth S site, S(9) is bonded to one Ba(2), one Ba(4), one Ba(7), one Ba(8), one Nb(2), and one Nb(3) atom to form distorted SBa4Nb2 octahedra that share  a cornercorner with one S(18)Ba4Nb2 octahedra,  a cornercorner with one S(21)Ba4Nb2 octahedra,  a cornercorner with one S(4)Ba4Nb2 octahedra,  a cornercorner with one S(5)Ba4Nb2 octahedra,  a cornercorner with one S(8)Ba4Nb2 octahedra, corners with two equivalent S(19)Ba4Nb2 octahedra, corners with two equivalent S(20)Ba4Nb2 octahedra, corners with two equivalent S(22)Ba4Nb2 octahedra,  a cornercorner with one S(13)Ba4S square pyramid,  a cornercorner with one S(1)Ba4Nb trigonal bipyramid,  an edgeedge with one S(17)Ba4Nb2 octahedra,  an edgeedge with one S(4)Ba4Nb2 octahedra,  a faceface with one S(21)Ba4Nb2 octahedra,  a faceface with one S(5)Ba4Nb2 octahedra,  a faceface with one S(6)Ba4Nb2 octahedra,  a faceface with one S(8)Ba4Nb2 octahedra, and faces with two equivalent S(7)Ba4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the tenth S site, S(10) is bonded in a distorted single-bond geometry to one Ba(11), one Ba(2), one Ba(6), one Ba(8), and one Nb(3) atom. In the eleventh S site, S(11) is bonded in a 6-coordinate geometry to one Ba(4), one Ba(5), one Ba(6), two equivalent Ba(8), and one Nb(3) atom. In the twelfth S site, S(12) is bonded in a 5-coordinate geometry to one Ba(11), one Ba(2), one Ba(6), one Ba(8), and one Nb(3) atom. In the thirteenth S site, S(13) is bonded to one Ba(3), one Ba(5), one Ba(6), one Ba(8), and one S(27) atom to form distorted SBa4S square pyramids that share  a cornercorner with one S(17)Ba4Nb2 octahedra,  a cornercorner with one S(19)Ba4Nb2 octahedra,  a cornercorner with one S(21)Ba4Nb2 octahedra,  a cornercorner with one S(5)Ba4Nb2 octahedra,  a cornercorner with one S(7)Ba4Nb2 octahedra,  a cornercorner with one S(9)Ba4Nb2 octahedra, and  an edgeedge with one S(1)Ba4Nb trigonal bipyramid. The corner-sharing octahedral tilt angles range from 22-58°. In the fourteenth S site, S(14) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(10), one Ba(3), one Ba(5), one Ba(9), and one Nb(4) atom. In the fifteenth S site, S(15) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(10), one Ba(3), one Ba(5), one Ba(9), and one Nb(4) atom. In the sixteenth S site, S(16) is bonded in a 1-coordinate geometry to one Ba(5), one Ba(6), one Ba(7), two equivalent Ba(3), and one Nb(4) atom. In the seventeenth S site, S(17) is bonded to one Ba(10), one Ba(3), one Ba(4), one Ba(7), one Nb(4), and one Nb(5) atom to form distorted SBa4Nb2 octahedra that share  a cornercorner with one S(18)Ba4Nb2 octahedra,  a cornercorner with one S(21)Ba4Nb2 octahedra,  a cornercorner with one S(22)Ba4Nb2 octahedra,  a cornercorner with one S(5)Ba4Nb2 octahedra,  a cornercorner with one S(8)Ba4Nb2 octahedra, corners with two equivalent S(4)Ba4Nb2 octahedra, corners with two equivalent S(6)Ba4Nb2 octahedra, corners with two equivalent S(7)Ba4Nb2 octahedra,  a cornercorner with one S(13)Ba4S square pyramid, corners with two equivalent S(1)Ba4Nb trigonal bipyramids,  an edgeedge with one S(22)Ba4Nb2 octahedra,  an edgeedge with one S(9)Ba4Nb2 octahedra,  a faceface with one S(18)Ba4Nb2 octahedra,  a faceface with one S(20)Ba4Nb2 octahedra,  a faceface with one S(21)Ba4Nb2 octahedra,  a faceface with one S(5)Ba4Nb2 octahedra, and faces with two equivalent S(19)Ba4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the eighteenth S site, S(18) is bonded to one Ba(1), one Ba(2), two equivalent Ba(10), one Nb(4), and one Nb(5) atom to form distorted SBa4Nb2 octahedra that share  a cornercorner with one S(17)Ba4Nb2 octahedra,  a cornercorner with one S(19)Ba4Nb2 octahedra,  a cornercorner with one S(20)Ba4Nb2 octahedra,  a cornercorner with one S(21)Ba4Nb2 octahedra,  a cornercorner with one S(22)Ba4Nb2 octahedra,  a cornercorner with one S(4)Ba4Nb2 octahedra,  a cornercorner with one S(6)Ba4Nb2 octahedra,  a cornercorner with one S(7)Ba4Nb2 octahedra,  a cornercorner with one S(9)Ba4Nb2 octahedra, corners with two equivalent S(18)Ba4Nb2 octahedra,  a cornercorner with one S(1)Ba4Nb trigonal bipyramid, edges with two equivalent S(8)Ba4Nb2 octahedra,  a faceface with one S(17)Ba4Nb2 octahedra,  a faceface with one S(19)Ba4Nb2 octahedra,  a faceface with one S(20)Ba4Nb2 octahedra,  a faceface with one S(22)Ba4Nb2 octahedra,  a faceface with one S(4)Ba4Nb2 octahedra, and  a faceface with one S(6)Ba4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the nineteenth S site, S(19) is bonded to one Ba(10), one Ba(3), one Ba(4), one Ba(7), one Nb(4), and one Nb(5) atom to form distorted SBa4Nb2 octahedra that share  a cornercorner with one S(18)Ba4Nb2 octahedra,  a cornercorner with one S(20)Ba4Nb2 octahedra,  a cornercorner with one S(21)Ba4Nb2 octahedra,  a cornercorner with one S(5)Ba4Nb2 octahedra,  a cornercorner with one S(8)Ba4Nb2 octahedra, corners with two equivalent S(4)Ba4Nb2 octahedra, corners with two equivalent S(6)Ba4Nb2 octahedra, corners with two equivalent S(9)Ba4Nb2 octahedra,  a cornercorner with one S(13)Ba4S square pyramid,  an edgeedge with one S(20)Ba4Nb2 octahedra,  an edgeedge with one S(7)Ba4Nb2 octahedra,  an edgeedge with one S(1)Ba4Nb trigonal bipyramid,  a faceface with one S(18)Ba4Nb2 octahedra,  a faceface with one S(21)Ba4Nb2 octahedra,  a faceface with one S(22)Ba4Nb2 octahedra,  a faceface with one S(5)Ba4Nb2 octahedra, and faces with two equivalent S(17)Ba4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 2-61°. In the twentieth S site, S(20) is bonded to one Ba(10), one Ba(11), one Ba(2), one Ba(4), one Nb(5), and one Nb(6) atom to form a mixture of distorted corner, face, and edge-sharing SBa4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. In the twenty-first S site, S(21) is bonded to one Ba(7), one Ba(8), two equivalent Ba(4), one Nb(5), and one Nb(6) atom to form distorted SBa4Nb2 octahedra that share  a cornercorner with one S(17)Ba4Nb2 octahedra,  a cornercorner with one S(18)Ba4Nb2 octahedra,  a cornercorner with one S(19)Ba4Nb2 octahedra,  a cornercorner with one S(20)Ba4Nb2 octahedra,  a cornercorner with one S(22)Ba4Nb2 octahedra,  a cornercorner with one S(4)Ba4Nb2 octahedra,  a cornercorner with one S(6)Ba4Nb2 octahedra,  a cornercorner with one S(7)Ba4Nb2 octahedra,  a cornercorner with one S(9)Ba4Nb2 octahedra, corners with two equivalent S(21)Ba4Nb2 octahedra,  a cornercorner with one S(13)Ba4S square pyramid,  a cornercorner with one S(1)Ba4Nb trigonal bipyramid, edges with two equivalent S(5)Ba4Nb2 octahedra,  a faceface with one S(17)Ba4Nb2 octahedra,  a faceface with one S(19)Ba4Nb2 octahedra,  a faceface with one S(20)Ba4Nb2 octahedra,  a faceface with one S(22)Ba4Nb2 octahedra,  a faceface with one S(7)Ba4Nb2 octahedra, and  a faceface with one S(9)Ba4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 3-62°. In the twenty-second S site, S(22) is bonded to one Ba(10), one Ba(11), one Ba(2), one Ba(4), one Nb(5), and one Nb(6) atom to form a mixture of distorted corner, face, and edge-sharing SBa4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the twenty-third S site, S(23) is bonded in a 6-coordinate geometry to one Ba(11), one Ba(4), one Ba(5), one Ba(8), one Ba(9), and one Nb(6) atom. In the twenty-fourth S site, S(24) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(9), two equivalent Ba(11), and one Nb(6) atom. In the twenty-fifth S site, S(25) is bonded in a distorted single-bond geometry to one Ba(11), one Ba(4), one Ba(5), one Ba(8), one Ba(9), and one Nb(6) atom. In the twenty-sixth S site, S(26) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(11), one Ba(6), one Ba(9), and one S(28) atom. In the twenty-seventh S site, S(27) is bonded in a 6-coordinate geometry to one Ba(3), one Ba(8), one Ba(9), two equivalent Ba(5), and one S(13) atom. In the twenty-eighth S site, S(28) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(11), one Ba(6), one Ba(9), and one S(26) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba11(Nb3S14)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.020
_cell_length_b   12.036
_cell_length_c   14.628
_cell_angle_alpha   98.119
_cell_angle_beta   103.637
_cell_angle_gamma   90.331
_symmetry_Int_Tables_number   1
_cell_volume   1188.118
_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
  Ba  Ba0  1  0.102  0.033  0.215  1.0
  Ba  Ba1  1  0.305  0.105  0.606  1.0
  Ba  Ba2  1  0.609  0.534  0.211  1.0
  Ba  Ba3  1  0.802  0.594  0.604  1.0
  Ba  Ba4  1  0.966  0.658  0.996  1.0
  Ba  Ba5  1  0.988  0.281  0.001  1.0
  Ba  Ba6  1  0.198  0.400  0.397  1.0
  Ba  Ba7  1  0.394  0.461  0.788  1.0
  Ba  Ba8  1  0.498  0.855  0.007  1.0
  Ba  Ba9  1  0.698  0.900  0.396  1.0
  Ba  Ba10  1  0.889  0.965  0.785  1.0
  Nb  Nb11  1  0.625  0.216  0.267  1.0
  Nb  Nb12  1  0.760  0.243  0.500  1.0
  Nb  Nb13  1  0.865  0.292  0.735  1.0
  Nb  Nb14  1  0.136  0.701  0.264  1.0
  Nb  Nb15  1  0.254  0.756  0.500  1.0
  Nb  Nb16  1  0.354  0.788  0.732  1.0
  S  S17  1  0.862  0.284  0.199  1.0
  S  S18  1  0.601  0.028  0.205  1.0
  S  S19  1  0.342  0.283  0.185  1.0
  S  S20  1  0.951  0.151  0.400  1.0
  S  S21  1  0.696  0.395  0.397  1.0
  S  S22  1  0.452  0.155  0.398  1.0
  S  S23  1  0.045  0.353  0.607  1.0
  S  S24  1  0.799  0.101  0.603  1.0
  S  S25  1  0.568  0.352  0.609  1.0
  S  S26  1  0.155  0.213  0.807  1.0
  S  S27  1  0.921  0.468  0.826  1.0
  S  S28  1  0.649  0.215  0.808  1.0
  S  S29  1  0.616  0.448  0.000  1.0
  S  S30  1  0.334  0.786  0.185  1.0
  S  S31  1  0.840  0.779  0.190  1.0
  S  S32  1  0.102  0.526  0.173  1.0
  S  S33  1  0.435  0.648  0.390  1.0
  S  S34  1  0.197  0.897  0.396  1.0
  S  S35  1  0.956  0.647  0.390  1.0
  S  S36  1  0.548  0.847  0.601  1.0
  S  S37  1  0.297  0.604  0.603  1.0
  S  S38  1  0.053  0.846  0.602  1.0
  S  S39  1  0.653  0.718  0.809  1.0
  S  S40  1  0.401  0.971  0.803  1.0
  S  S41  1  0.151  0.723  0.818  1.0
  S  S42  1  0.847  0.008  1.000  1.0
  S  S43  1  0.454  0.594  0.998  1.0
  S  S44  1  0.144  0.008  0.000  1.0
[/CIF]
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