CuCrZrS4 crystallizes in the monoclinic Cm 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 six 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(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. 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 six equivalent Cu(1)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 40-51°. Cu(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form distorted CuS6 octahedra that share corners with six equivalent Zr(1)S6 octahedra, corners with six equivalent Cr(1)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra,  a faceface with one Zr(1)S6 octahedra, and  a faceface with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. 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(1) 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(4)Zr2CrCu2 trigonal bipyramids, edges with two equivalent S(3)ZrCr2Cu2 trigonal bipyramids, and edges with three equivalent S(4)Zr2CrCu2 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Zr(1), one Cr(1), and two equivalent Cu(1) atoms to form distorted SZr2CrCu2 trigonal bipyramids that share corners with two equivalent S(3)ZrCr2Cu2 trigonal bipyramids, edges with two equivalent S(4)Zr2CrCu2 trigonal bipyramids, and edges with three equivalent S(3)ZrCr2Cu2 trigonal bipyramids.
CuCrZrS4 crystallizes in the monoclinic Cm 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 six 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(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. The Zr(1)-S(2) bond length is 2.51 Å. The Zr(1)-S(3) bond length is 2.61 Å. Both Zr(1)-S(1) bond lengths are 2.51 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 six equivalent Cu(1)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 40-51°. The Cr(1)-S(1) bond length is 2.48 Å. The Cr(1)-S(4) bond length is 2.44 Å. Both Cr(1)-S(2) bond lengths are 2.46 Å. Both Cr(1)-S(3) bond lengths are 2.46 Å. Cu(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form distorted CuS6 octahedra that share corners with six equivalent Zr(1)S6 octahedra, corners with six equivalent Cr(1)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra,  a faceface with one Zr(1)S6 octahedra, and  a faceface with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. The Cu(1)-S(1) bond length is 2.41 Å. The Cu(1)-S(2) bond length is 2.44 Å. Both Cu(1)-S(3) bond lengths are 2.54 Å. Both Cu(1)-S(4) bond lengths are 2.59 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(1) 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(4)Zr2CrCu2 trigonal bipyramids, edges with two equivalent S(3)ZrCr2Cu2 trigonal bipyramids, and edges with three equivalent S(4)Zr2CrCu2 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Zr(1), one Cr(1), and two equivalent Cu(1) atoms to form distorted SZr2CrCu2 trigonal bipyramids that share corners with two equivalent S(3)ZrCr2Cu2 trigonal bipyramids, edges with two equivalent S(4)Zr2CrCu2 trigonal bipyramids, and edges with three equivalent S(3)ZrCr2Cu2 trigonal bipyramids.