CuCrZrS4 crystallizes in the monoclinic P2/m space group. Zr(1) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form ZrS6 octahedra that share corners with two equivalent Cu(2)S6 octahedra, corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and  a faceface with one Cu(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. Cr(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with two equivalent Cu(1)S6 octahedra, corners with four equivalent Cu(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with four equivalent Zr(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 43-52°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form CuS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, corners with eight equivalent Zr(1)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra, and faces with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. In the second Cu site, Cu(2) is bonded to two equivalent S(2) and four equivalent S(4) atoms to form CuS6 octahedra that share corners with four equivalent Zr(1)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, edges with two equivalent Cu(2)S6 octahedra, and faces with two equivalent Zr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to two equivalent Zr(1), one Cr(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Zr(1), two equivalent Cr(1), and one Cu(2) atom. In the third S site, S(3) is bonded to one Zr(1), two equivalent Cr(1), and two equivalent Cu(1) atoms to form distorted SZrCr2Cu2 trigonal bipyramids that share corners with two equivalent S(3)ZrCr2Cu2 trigonal bipyramids, edges with two equivalent S(4)Zr2CrCu2 square pyramids, and edges with three equivalent S(3)ZrCr2Cu2 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Zr(1), one Cr(1), and two equivalent Cu(2) atoms to form distorted SZr2CrCu2 square pyramids that share corners with two equivalent S(4)Zr2CrCu2 square pyramids, edges with three equivalent S(4)Zr2CrCu2 square pyramids, and edges with two equivalent S(3)ZrCr2Cu2 trigonal bipyramids.
CuCrZrS4 crystallizes in the monoclinic P2/m space group. Zr(1) is bonded to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms to form ZrS6 octahedra that share corners with two equivalent Cu(2)S6 octahedra, corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, edges with four equivalent Cr(1)S6 octahedra, and  a faceface with one Cu(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. The Zr(1)-S(2) bond length is 2.51 Å. The Zr(1)-S(3) bond length is 2.59 Å. Both Zr(1)-S(1) bond lengths are 2.53 Å. Both Zr(1)-S(4) bond lengths are 2.61 Å. Cr(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with two equivalent Cu(1)S6 octahedra, corners with four equivalent Cu(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with four equivalent Zr(1)S6 octahedra, and  a faceface with one Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 43-52°. The Cr(1)-S(1) bond length is 2.48 Å. The Cr(1)-S(4) bond length is 2.46 Å. Both Cr(1)-S(2) bond lengths are 2.43 Å. Both Cr(1)-S(3) bond lengths are 2.46 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form CuS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, corners with eight equivalent Zr(1)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra, and faces with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. Both Cu(1)-S(1) bond lengths are 2.36 Å. All Cu(1)-S(3) bond lengths are 2.57 Å. In the second Cu site, Cu(2) is bonded to two equivalent S(2) and four equivalent S(4) atoms to form CuS6 octahedra that share corners with four equivalent Zr(1)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, edges with two equivalent Cu(2)S6 octahedra, and faces with two equivalent Zr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. Both Cu(2)-S(2) bond lengths are 2.53 Å. All Cu(2)-S(4) bond lengths are 2.55 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to two equivalent Zr(1), one Cr(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Zr(1), two equivalent Cr(1), and one Cu(2) atom. In the third S site, S(3) is bonded to one Zr(1), two equivalent Cr(1), and two equivalent Cu(1) atoms to form distorted SZrCr2Cu2 trigonal bipyramids that share corners with two equivalent S(3)ZrCr2Cu2 trigonal bipyramids, edges with two equivalent S(4)Zr2CrCu2 square pyramids, and edges with three equivalent S(3)ZrCr2Cu2 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Zr(1), one Cr(1), and two equivalent Cu(2) atoms to form distorted SZr2CrCu2 square pyramids that share corners with two equivalent S(4)Zr2CrCu2 square pyramids, edges with three equivalent S(4)Zr2CrCu2 square pyramids, and edges with two equivalent S(3)ZrCr2Cu2 trigonal bipyramids.