Cr11NiS16 crystallizes in the triclinic P-1 space group. There are six inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(1), one S(8), two equivalent S(2), and two equivalent S(5) atoms to form CrS6 octahedra that share corners with two equivalent Cr(5)S6 octahedra, corners with two equivalent Cr(6)S6 octahedra, corners with two equivalent Ni(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, edges with two equivalent Cr(4)S6 octahedra, and  a faceface with one Cr(5)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the second Cr site, Cr(2) is bonded to one S(1), one S(2), one S(3), one S(6), one S(7), and one S(8) atom to form CrS6 octahedra that share corners with two equivalent Cr(6)S6 octahedra, corners with four equivalent Cr(5)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(3)S6 octahedra, edges with two equivalent Cr(4)S6 octahedra, and  a faceface with one Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the third Cr site, Cr(3) is bonded to one S(3), one S(6), two equivalent S(4), and two equivalent S(7) atoms to form CrS6 octahedra that share corners with two equivalent Cr(5)S6 octahedra, corners with two equivalent Cr(6)S6 octahedra, corners with two equivalent Ni(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, edges with two equivalent Cr(3)S6 octahedra, edges with two equivalent Cr(4)S6 octahedra, and  a faceface with one Cr(5)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fourth Cr site, Cr(4) is bonded to one S(1), one S(3), one S(4), one S(5), one S(6), and one S(8) atom to form CrS6 octahedra that share corners with two equivalent Ni(1)S6 octahedra, corners with four equivalent Cr(5)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, edges with two equivalent Cr(3)S6 octahedra, and  a faceface with one Cr(6)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the fifth Cr site, Cr(5) is bonded to one S(2), one S(4), one S(5), one S(6), one S(7), and one S(8) atom to form CrS6 octahedra that share corners with two equivalent Cr(1)S6 octahedra, corners with two equivalent Cr(3)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra, corners with four equivalent Cr(4)S6 octahedra,  an edgeedge with one Cr(6)S6 octahedra,  an edgeedge with one Ni(1)S6 octahedra,  a faceface with one Cr(1)S6 octahedra, and  a faceface with one Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. In the sixth Cr site, Cr(6) is bonded to two equivalent S(3), two equivalent S(5), and two equivalent S(6) atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. Ni(1) is bonded to two equivalent S(1), two equivalent S(7), and two equivalent S(8) atoms to form NiS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, corners with four equivalent Cr(3)S6 octahedra, corners with four equivalent Cr(4)S6 octahedra, edges with two equivalent Cr(5)S6 octahedra, and faces with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cr(2), one Cr(4), and one Ni(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(5), and two equivalent Cr(1) atoms. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(3), one Cr(4), and one Cr(6) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Cr(4), one Cr(5), and two equivalent Cr(3) atoms. In the fifth S site, S(5) is bonded to one Cr(4), one Cr(5), one Cr(6), and two equivalent Cr(1) atoms to form distorted SCr5 trigonal bipyramids that share  a cornercorner with one S(7)Cr4Ni trigonal bipyramid,  a cornercorner with one S(5)Cr5 trigonal bipyramid,  an edgeedge with one S(5)Cr5 trigonal bipyramid, edges with two equivalent S(8)Cr4Ni trigonal bipyramids, and edges with two equivalent S(6)Cr5 trigonal bipyramids. In the sixth S site, S(6) is bonded to one Cr(2), one Cr(3), one Cr(4), one Cr(5), and one Cr(6) atom to form distorted SCr5 trigonal bipyramids that share  a cornercorner with one S(8)Cr4Ni trigonal bipyramid,  a cornercorner with one S(6)Cr5 trigonal bipyramid,  an edgeedge with one S(8)Cr4Ni trigonal bipyramid, edges with two equivalent S(7)Cr4Ni trigonal bipyramids, and edges with two equivalent S(5)Cr5 trigonal bipyramids. In the seventh S site, S(7) is bonded to one Cr(2), one Cr(5), two equivalent Cr(3), and one Ni(1) atom to form distorted SCr4Ni trigonal bipyramids that share  a cornercorner with one S(7)Cr4Ni trigonal bipyramid,  a cornercorner with one S(5)Cr5 trigonal bipyramid,  an edgeedge with one S(7)Cr4Ni trigonal bipyramid, edges with two equivalent S(8)Cr4Ni trigonal bipyramids, and edges with two equivalent S(6)Cr5 trigonal bipyramids. In the eighth S site, S(8) is bonded to one Cr(1), one Cr(2), one Cr(4), one Cr(5), and one Ni(1) atom to form distorted SCr4Ni trigonal bipyramids that share  a cornercorner with one S(8)Cr4Ni trigonal bipyramid,  a cornercorner with one S(6)Cr5 trigonal bipyramid,  an edgeedge with one S(6)Cr5 trigonal bipyramid, edges with two equivalent S(7)Cr4Ni trigonal bipyramids, and edges with two equivalent S(5)Cr5 trigonal bipyramids.
Cr11NiS16 crystallizes in the triclinic P-1 space group. There are six inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(1), one S(8), two equivalent S(2), and two equivalent S(5) atoms to form CrS6 octahedra that share corners with two equivalent Cr(5)S6 octahedra, corners with two equivalent Cr(6)S6 octahedra, corners with two equivalent Ni(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, edges with two equivalent Cr(4)S6 octahedra, and  a faceface with one Cr(5)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. The Cr(1)-S(1) bond length is 2.35 Å. The Cr(1)-S(8) bond length is 2.51 Å. There is one shorter (2.35 Å) and one longer (2.38 Å) Cr(1)-S(2) bond length. There is one shorter (2.43 Å) and one longer (2.50 Å) Cr(1)-S(5) bond length. In the second Cr site, Cr(2) is bonded to one S(1), one S(2), one S(3), one S(6), one S(7), and one S(8) atom to form CrS6 octahedra that share corners with two equivalent Cr(6)S6 octahedra, corners with four equivalent Cr(5)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(3)S6 octahedra, edges with two equivalent Cr(4)S6 octahedra, and  a faceface with one Ni(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. The Cr(2)-S(1) bond length is 2.35 Å. The Cr(2)-S(2) bond length is 2.37 Å. The Cr(2)-S(3) bond length is 2.36 Å. The Cr(2)-S(6) bond length is 2.46 Å. The Cr(2)-S(7) bond length is 2.46 Å. The Cr(2)-S(8) bond length is 2.46 Å. In the third Cr site, Cr(3) is bonded to one S(3), one S(6), two equivalent S(4), and two equivalent S(7) atoms to form CrS6 octahedra that share corners with two equivalent Cr(5)S6 octahedra, corners with two equivalent Cr(6)S6 octahedra, corners with two equivalent Ni(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, edges with two equivalent Cr(3)S6 octahedra, edges with two equivalent Cr(4)S6 octahedra, and  a faceface with one Cr(5)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. The Cr(3)-S(3) bond length is 2.35 Å. The Cr(3)-S(6) bond length is 2.50 Å. There is one shorter (2.36 Å) and one longer (2.39 Å) Cr(3)-S(4) bond length. There is one shorter (2.41 Å) and one longer (2.50 Å) Cr(3)-S(7) bond length. In the fourth Cr site, Cr(4) is bonded to one S(1), one S(3), one S(4), one S(5), one S(6), and one S(8) atom to form CrS6 octahedra that share corners with two equivalent Ni(1)S6 octahedra, corners with four equivalent Cr(5)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, edges with two equivalent Cr(3)S6 octahedra, and  a faceface with one Cr(6)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. The Cr(4)-S(1) bond length is 2.33 Å. The Cr(4)-S(3) bond length is 2.40 Å. The Cr(4)-S(4) bond length is 2.35 Å. The Cr(4)-S(5) bond length is 2.51 Å. The Cr(4)-S(6) bond length is 2.54 Å. The Cr(4)-S(8) bond length is 2.41 Å. In the fifth Cr site, Cr(5) is bonded to one S(2), one S(4), one S(5), one S(6), one S(7), and one S(8) atom to form CrS6 octahedra that share corners with two equivalent Cr(1)S6 octahedra, corners with two equivalent Cr(3)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra, corners with four equivalent Cr(4)S6 octahedra,  an edgeedge with one Cr(6)S6 octahedra,  an edgeedge with one Ni(1)S6 octahedra,  a faceface with one Cr(1)S6 octahedra, and  a faceface with one Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. The Cr(5)-S(2) bond length is 2.43 Å. The Cr(5)-S(4) bond length is 2.43 Å. The Cr(5)-S(5) bond length is 2.48 Å. The Cr(5)-S(6) bond length is 2.48 Å. The Cr(5)-S(7) bond length is 2.42 Å. The Cr(5)-S(8) bond length is 2.42 Å. In the sixth Cr site, Cr(6) is bonded to two equivalent S(3), two equivalent S(5), and two equivalent S(6) atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. Both Cr(6)-S(3) bond lengths are 2.44 Å. Both Cr(6)-S(5) bond lengths are 2.45 Å. Both Cr(6)-S(6) bond lengths are 2.46 Å. Ni(1) is bonded to two equivalent S(1), two equivalent S(7), and two equivalent S(8) atoms to form NiS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, corners with four equivalent Cr(3)S6 octahedra, corners with four equivalent Cr(4)S6 octahedra, edges with two equivalent Cr(5)S6 octahedra, and faces with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. Both Ni(1)-S(1) bond lengths are 2.40 Å. Both Ni(1)-S(7) bond lengths are 2.44 Å. Both Ni(1)-S(8) bond lengths are 2.46 Å. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Cr(1), one Cr(2), one Cr(4), and one Ni(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(5), and two equivalent Cr(1) atoms. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Cr(2), one Cr(3), one Cr(4), and one Cr(6) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Cr(4), one Cr(5), and two equivalent Cr(3) atoms. In the fifth S site, S(5) is bonded to one Cr(4), one Cr(5), one Cr(6), and two equivalent Cr(1) atoms to form distorted SCr5 trigonal bipyramids that share  a cornercorner with one S(7)Cr4Ni trigonal bipyramid,  a cornercorner with one S(5)Cr5 trigonal bipyramid,  an edgeedge with one S(5)Cr5 trigonal bipyramid, edges with two equivalent S(8)Cr4Ni trigonal bipyramids, and edges with two equivalent S(6)Cr5 trigonal bipyramids. In the sixth S site, S(6) is bonded to one Cr(2), one Cr(3), one Cr(4), one Cr(5), and one Cr(6) atom to form distorted SCr5 trigonal bipyramids that share  a cornercorner with one S(8)Cr4Ni trigonal bipyramid,  a cornercorner with one S(6)Cr5 trigonal bipyramid,  an edgeedge with one S(8)Cr4Ni trigonal bipyramid, edges with two equivalent S(7)Cr4Ni trigonal bipyramids, and edges with two equivalent S(5)Cr5 trigonal bipyramids. In the seventh S site, S(7) is bonded to one Cr(2), one Cr(5), two equivalent Cr(3), and one Ni(1) atom to form distorted SCr4Ni trigonal bipyramids that share  a cornercorner with one S(7)Cr4Ni trigonal bipyramid,  a cornercorner with one S(5)Cr5 trigonal bipyramid,  an edgeedge with one S(7)Cr4Ni trigonal bipyramid, edges with two equivalent S(8)Cr4Ni trigonal bipyramids, and edges with two equivalent S(6)Cr5 trigonal bipyramids. In the eighth S site, S(8) is bonded to one Cr(1), one Cr(2), one Cr(4), one Cr(5), and one Ni(1) atom to form distorted SCr4Ni trigonal bipyramids that share  a cornercorner with one S(8)Cr4Ni trigonal bipyramid,  a cornercorner with one S(6)Cr5 trigonal bipyramid,  an edgeedge with one S(6)Cr5 trigonal bipyramid, edges with two equivalent S(7)Cr4Ni trigonal bipyramids, and edges with two equivalent S(5)Cr5 trigonal bipyramids.