CoNiS4 is Pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. Co(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CoS6 octahedra that share corners with four equivalent Co(1)S6 octahedra, corners with eight equivalent Ni(1)S6 octahedra, corners with two equivalent S(1)CoNi2S tetrahedra, and corners with four equivalent S(2)Co2NiS tetrahedra. The corner-sharing octahedral tilt angles range from 64-66°. Ni(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form NiS6 octahedra that share corners with four equivalent Ni(1)S6 octahedra, corners with eight equivalent Co(1)S6 octahedra, corners with two equivalent S(2)Co2NiS tetrahedra, and corners with four equivalent S(1)CoNi2S tetrahedra. The corner-sharing octahedral tilt angles range from 65-67°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Co(1), two equivalent Ni(1), and one S(1) atom to form distorted SCoNi2S tetrahedra that share  a cornercorner with one Co(1)S6 octahedra, corners with two equivalent Ni(1)S6 octahedra, corners with seven equivalent S(1)CoNi2S tetrahedra, and corners with eight equivalent S(2)Co2NiS tetrahedra. The corner-sharing octahedral tilt angles range from 74-77°. In the second S site, S(2) is bonded to two equivalent Co(1), one Ni(1), and one S(2) atom to form distorted SCo2NiS tetrahedra that share  a cornercorner with one Ni(1)S6 octahedra, corners with two equivalent Co(1)S6 octahedra, corners with seven equivalent S(2)Co2NiS tetrahedra, and corners with eight equivalent S(1)CoNi2S tetrahedra. The corner-sharing octahedral tilt angles range from 76-79°.
CoNiS4 is Pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. Co(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CoS6 octahedra that share corners with four equivalent Co(1)S6 octahedra, corners with eight equivalent Ni(1)S6 octahedra, corners with two equivalent S(1)CoNi2S tetrahedra, and corners with four equivalent S(2)Co2NiS tetrahedra. The corner-sharing octahedral tilt angles range from 64-66°. Both Co(1)-S(1) bond lengths are 2.31 Å. All Co(1)-S(2) bond lengths are 2.31 Å. Ni(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form NiS6 octahedra that share corners with four equivalent Ni(1)S6 octahedra, corners with eight equivalent Co(1)S6 octahedra, corners with two equivalent S(2)Co2NiS tetrahedra, and corners with four equivalent S(1)CoNi2S tetrahedra. The corner-sharing octahedral tilt angles range from 65-67°. Both Ni(1)-S(2) bond lengths are 2.38 Å. There are two shorter (2.35 Å) and two longer (2.36 Å) Ni(1)-S(1) bond lengths. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Co(1), two equivalent Ni(1), and one S(1) atom to form distorted SCoNi2S tetrahedra that share  a cornercorner with one Co(1)S6 octahedra, corners with two equivalent Ni(1)S6 octahedra, corners with seven equivalent S(1)CoNi2S tetrahedra, and corners with eight equivalent S(2)Co2NiS tetrahedra. The corner-sharing octahedral tilt angles range from 74-77°. The S(1)-S(1) bond length is 2.11 Å. In the second S site, S(2) is bonded to two equivalent Co(1), one Ni(1), and one S(2) atom to form distorted SCo2NiS tetrahedra that share  a cornercorner with one Ni(1)S6 octahedra, corners with two equivalent Co(1)S6 octahedra, corners with seven equivalent S(2)Co2NiS tetrahedra, and corners with eight equivalent S(1)CoNi2S tetrahedra. The corner-sharing octahedral tilt angles range from 76-79°. The S(2)-S(2) bond length is 2.15 Å.