CrCuS4 is Pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CrS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, corners with eight equivalent Cu(1)S6 octahedra, corners with two equivalent S(1)CrCu2S tetrahedra, and corners with four equivalent S(2)Cr2CuS tetrahedra. The corner-sharing octahedral tilt angles range from 63-67°. Cu(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CuS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, corners with two equivalent S(2)Cr2CuS tetrahedra, and corners with four equivalent S(1)CrCu2S tetrahedra. The corner-sharing octahedral tilt angles range from 65-68°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Cr(1), two equivalent Cu(1), and one S(1) atom to form distorted SCrCu2S tetrahedra that share  a cornercorner with one Cr(1)S6 octahedra, corners with two equivalent Cu(1)S6 octahedra, corners with seven equivalent S(1)CrCu2S tetrahedra, and corners with eight equivalent S(2)Cr2CuS tetrahedra. The corner-sharing octahedral tilt angles range from 72-77°. In the second S site, S(2) is bonded to two equivalent Cr(1), one Cu(1), and one S(2) atom to form distorted SCr2CuS tetrahedra that share  a cornercorner with one Cu(1)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, corners with seven equivalent S(2)Cr2CuS tetrahedra, and corners with eight equivalent S(1)CrCu2S tetrahedra. The corner-sharing octahedral tilt angles range from 74-81°.
CrCuS4 is Pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CrS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, corners with eight equivalent Cu(1)S6 octahedra, corners with two equivalent S(1)CrCu2S tetrahedra, and corners with four equivalent S(2)Cr2CuS tetrahedra. The corner-sharing octahedral tilt angles range from 63-67°. Both Cr(1)-S(1) bond lengths are 2.40 Å. All Cr(1)-S(2) bond lengths are 2.38 Å. Cu(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CuS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, corners with eight equivalent Cr(1)S6 octahedra, corners with two equivalent S(2)Cr2CuS tetrahedra, and corners with four equivalent S(1)CrCu2S tetrahedra. The corner-sharing octahedral tilt angles range from 65-68°. Both Cu(1)-S(2) bond lengths are 2.51 Å. There are two shorter (2.44 Å) and two longer (2.47 Å) Cu(1)-S(1) bond lengths. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Cr(1), two equivalent Cu(1), and one S(1) atom to form distorted SCrCu2S tetrahedra that share  a cornercorner with one Cr(1)S6 octahedra, corners with two equivalent Cu(1)S6 octahedra, corners with seven equivalent S(1)CrCu2S tetrahedra, and corners with eight equivalent S(2)Cr2CuS tetrahedra. The corner-sharing octahedral tilt angles range from 72-77°. The S(1)-S(1) bond length is 2.08 Å. In the second S site, S(2) is bonded to two equivalent Cr(1), one Cu(1), and one S(2) atom to form distorted SCr2CuS tetrahedra that share  a cornercorner with one Cu(1)S6 octahedra, corners with two equivalent Cr(1)S6 octahedra, corners with seven equivalent S(2)Cr2CuS tetrahedra, and corners with eight equivalent S(1)CrCu2S tetrahedra. The corner-sharing octahedral tilt angles range from 74-81°. The S(2)-S(2) bond length is 2.19 Å.