CuCrZrS4 crystallizes in the monoclinic P2 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form ZrS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, corners with four equivalent Cu(2)S6 octahedra, edges with two equivalent Zr(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 47-51°. In the second Zr site, Zr(2) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form ZrS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent Zr(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 46-53°. 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 Zr(1)S6 octahedra, edges with two equivalent Zr(2)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 40-48°. 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 Zr(1)S6 octahedra, edges with two equivalent Zr(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 47-52°. 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 Zr(1)S6 octahedra, corners with four equivalent Zr(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 40-53°. 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 distorted CuS6 octahedra that share corners with four equivalent Zr(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 Zr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Zr(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 Zr(1), one Zr(2), one Cr(1), and one Cu(2) atom. In the third S site, S(3) is bonded to one Zr(2), one Cr(1), one Cr(2), one Cu(1), and one Cu(2) atom to form distorted SZrCr2Cu2 square pyramids that share  a cornercorner with one S(3)ZrCr2Cu2 square pyramid, corners with four equivalent S(4)Zr2CrCu2 square pyramids, edges with two equivalent S(4)Zr2CrCu2 square pyramids, and edges with two equivalent S(3)ZrCr2Cu2 square pyramids. In the fourth S site, S(4) is bonded to one Zr(1), one Zr(2), one Cr(2), one Cu(1), and one Cu(2) atom to form distorted SZr2CrCu2 square pyramids that share  a cornercorner with one S(4)Zr2CrCu2 square pyramid, corners with four equivalent S(3)ZrCr2Cu2 square pyramids, edges with two equivalent S(4)Zr2CrCu2 square pyramids, and edges with two equivalent S(3)ZrCr2Cu2 square pyramids.
CuCrZrS4 crystallizes in the monoclinic P2 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form ZrS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, corners with four equivalent Cu(2)S6 octahedra, edges with two equivalent Zr(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 47-51°. Both Zr(1)-S(1) bond lengths are 2.51 Å. Both Zr(1)-S(2) bond lengths are 2.61 Å. Both Zr(1)-S(4) bond lengths are 2.58 Å. In the second Zr site, Zr(2) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form ZrS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent Zr(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 46-53°. Both Zr(2)-S(2) bond lengths are 2.56 Å. Both Zr(2)-S(3) bond lengths are 2.53 Å. Both Zr(2)-S(4) bond lengths are 2.64 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 Zr(1)S6 octahedra, edges with two equivalent Zr(2)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 40-48°. Both Cr(1)-S(1) bond lengths are 2.42 Å. Both Cr(1)-S(2) bond lengths are 2.46 Å. Both Cr(1)-S(3) bond lengths are 2.45 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 Zr(1)S6 octahedra, edges with two equivalent Zr(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 47-52°. Both Cr(2)-S(1) bond lengths are 2.41 Å. Both Cr(2)-S(3) bond lengths are 2.46 Å. Both Cr(2)-S(4) bond lengths are 2.47 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 Zr(1)S6 octahedra, corners with four equivalent Zr(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 40-53°. Both Cu(1)-S(1) bond lengths are 2.41 Å. Both Cu(1)-S(3) bond lengths are 2.53 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 distorted CuS6 octahedra that share corners with four equivalent Zr(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 Zr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. Both Cu(2)-S(2) bond lengths are 2.47 Å. Both Cu(2)-S(3) bond lengths are 2.67 Å. Both Cu(2)-S(4) bond lengths are 2.60 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 Zr(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 Zr(1), one Zr(2), one Cr(1), and one Cu(2) atom. In the third S site, S(3) is bonded to one Zr(2), one Cr(1), one Cr(2), one Cu(1), and one Cu(2) atom to form distorted SZrCr2Cu2 square pyramids that share  a cornercorner with one S(3)ZrCr2Cu2 square pyramid, corners with four equivalent S(4)Zr2CrCu2 square pyramids, edges with two equivalent S(4)Zr2CrCu2 square pyramids, and edges with two equivalent S(3)ZrCr2Cu2 square pyramids. In the fourth S site, S(4) is bonded to one Zr(1), one Zr(2), one Cr(2), one Cu(1), and one Cu(2) atom to form distorted SZr2CrCu2 square pyramids that share  a cornercorner with one S(4)Zr2CrCu2 square pyramid, corners with four equivalent S(3)ZrCr2Cu2 square pyramids, edges with two equivalent S(4)Zr2CrCu2 square pyramids, and edges with two equivalent S(3)ZrCr2Cu2 square pyramids.