CuInS2 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. Cu(1) is bonded to one S(1) and three equivalent S(2) atoms to form CuS4 tetrahedra that share corners with six equivalent Cu(1)S4 tetrahedra and corners with six equivalent In(1)S4 tetrahedra. In(1) is bonded to one S(2) and three equivalent S(1) atoms to form InS4 tetrahedra that share corners with six equivalent Cu(1)S4 tetrahedra and corners with six equivalent In(1)S4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Cu(1) and three equivalent In(1) atoms to form SIn3Cu tetrahedra that share corners with six equivalent S(1)In3Cu tetrahedra and corners with six equivalent S(2)InCu3 tetrahedra. In the second S site, S(2) is bonded to three equivalent Cu(1) and one In(1) atom to form SInCu3 tetrahedra that share corners with six equivalent S(1)In3Cu tetrahedra and corners with six equivalent S(2)InCu3 tetrahedra.
CuInS2 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. Cu(1) is bonded to one S(1) and three equivalent S(2) atoms to form CuS4 tetrahedra that share corners with six equivalent Cu(1)S4 tetrahedra and corners with six equivalent In(1)S4 tetrahedra. The Cu(1)-S(1) bond length is 2.36 Å. All Cu(1)-S(2) bond lengths are 2.33 Å. In(1) is bonded to one S(2) and three equivalent S(1) atoms to form InS4 tetrahedra that share corners with six equivalent Cu(1)S4 tetrahedra and corners with six equivalent In(1)S4 tetrahedra. The In(1)-S(2) bond length is 2.42 Å. All In(1)-S(1) bond lengths are 2.56 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Cu(1) and three equivalent In(1) atoms to form SIn3Cu tetrahedra that share corners with six equivalent S(1)In3Cu tetrahedra and corners with six equivalent S(2)InCu3 tetrahedra. In the second S site, S(2) is bonded to three equivalent Cu(1) and one In(1) atom to form SInCu3 tetrahedra that share corners with six equivalent S(1)In3Cu tetrahedra and corners with six equivalent S(2)InCu3 tetrahedra.