CuCrTiS4 crystallizes in the monoclinic P2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form TiS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, corners with four equivalent Cu(2)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. In the second Ti site, Ti(2) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form TiS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and faces with two equivalent Cu(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, corners with four equivalent Cu(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 43-47°. In the second Cr site, Cr(2) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form CrS6 octahedra that share corners with four equivalent Cu(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and faces with two equivalent Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form CuS6 octahedra that share corners with four equivalent Ti(1)S6 octahedra, corners with four equivalent Ti(2)S6 octahedra, corners with four equivalent Cr(1)S6 octahedra, edges with two equivalent Cu(2)S6 octahedra, and faces with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 43-50°. In the second Cu site, Cu(2) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form CuS6 octahedra that share corners with four equivalent Ti(1)S6 octahedra, corners with four equivalent Cr(1)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Cr(1), one Cr(2), and one Cu(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Cr(1), and one Cu(2) atom. In the third S site, S(3) is bonded to one Ti(2), one Cr(1), one Cr(2), one Cu(1), and one Cu(2) atom to form distorted STiCr2Cu2 square pyramids that share  a cornercorner with one S(3)TiCr2Cu2 square pyramid, corners with four equivalent S(4)Ti2CrCu2 square pyramids, edges with two equivalent S(4)Ti2CrCu2 square pyramids, and edges with two equivalent S(3)TiCr2Cu2 square pyramids. In the fourth S site, S(4) is bonded to one Ti(1), one Ti(2), one Cr(2), one Cu(1), and one Cu(2) atom to form distorted STi2CrCu2 square pyramids that share  a cornercorner with one S(4)Ti2CrCu2 square pyramid, corners with four equivalent S(3)TiCr2Cu2 square pyramids, edges with two equivalent S(4)Ti2CrCu2 square pyramids, and edges with two equivalent S(3)TiCr2Cu2 square pyramids.
CuCrTiS4 crystallizes in the monoclinic P2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form TiS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, corners with four equivalent Cu(2)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. Both Ti(1)-S(1) bond lengths are 2.40 Å. Both Ti(1)-S(2) bond lengths are 2.45 Å. Both Ti(1)-S(4) bond lengths are 2.45 Å. In the second Ti site, Ti(2) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form TiS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and faces with two equivalent Cu(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. Both Ti(2)-S(2) bond lengths are 2.43 Å. Both Ti(2)-S(3) bond lengths are 2.41 Å. Both Ti(2)-S(4) bond lengths are 2.49 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, corners with four equivalent Cu(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 43-47°. Both Cr(1)-S(1) bond lengths are 2.40 Å. Both Cr(1)-S(2) bond lengths are 2.40 Å. Both Cr(1)-S(3) bond lengths are 2.41 Å. In the second Cr site, Cr(2) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form CrS6 octahedra that share corners with four equivalent Cu(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and faces with two equivalent Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. Both Cr(2)-S(1) bond lengths are 2.38 Å. Both Cr(2)-S(3) bond lengths are 2.44 Å. Both Cr(2)-S(4) bond lengths are 2.41 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form CuS6 octahedra that share corners with four equivalent Ti(1)S6 octahedra, corners with four equivalent Ti(2)S6 octahedra, corners with four equivalent Cr(1)S6 octahedra, edges with two equivalent Cu(2)S6 octahedra, and faces with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 43-50°. Both Cu(1)-S(1) bond lengths are 2.42 Å. Both Cu(1)-S(3) bond lengths are 2.52 Å. Both Cu(1)-S(4) bond lengths are 2.52 Å. In the second Cu site, Cu(2) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form CuS6 octahedra that share corners with four equivalent Ti(1)S6 octahedra, corners with four equivalent Cr(1)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. Both Cu(2)-S(2) bond lengths are 2.42 Å. Both Cu(2)-S(3) bond lengths are 2.55 Å. Both Cu(2)-S(4) bond lengths are 2.54 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Cr(1), one Cr(2), and one Cu(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Cr(1), and one Cu(2) atom. In the third S site, S(3) is bonded to one Ti(2), one Cr(1), one Cr(2), one Cu(1), and one Cu(2) atom to form distorted STiCr2Cu2 square pyramids that share  a cornercorner with one S(3)TiCr2Cu2 square pyramid, corners with four equivalent S(4)Ti2CrCu2 square pyramids, edges with two equivalent S(4)Ti2CrCu2 square pyramids, and edges with two equivalent S(3)TiCr2Cu2 square pyramids. In the fourth S site, S(4) is bonded to one Ti(1), one Ti(2), one Cr(2), one Cu(1), and one Cu(2) atom to form distorted STi2CrCu2 square pyramids that share  a cornercorner with one S(4)Ti2CrCu2 square pyramid, corners with four equivalent S(3)TiCr2Cu2 square pyramids, edges with two equivalent S(4)Ti2CrCu2 square pyramids, and edges with two equivalent S(3)TiCr2Cu2 square pyramids.