Cu3FeS4 is Chalcopyrite-like structured and crystallizes in the tetragonal I-42m space group. Fe(1) is bonded to four equivalent S(1) atoms to form FeS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and corners with eight equivalent Cu(2)S4 tetrahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra and corners with eight equivalent Cu(2)S4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and corners with four equivalent Cu(2)S4 tetrahedra. S(1) is bonded to one Fe(1), one Cu(1), and two equivalent Cu(2) atoms to form corner-sharing SFeCu3 tetrahedra.
Cu3FeS4 is Chalcopyrite-like structured and crystallizes in the tetragonal I-42m space group. Fe(1) is bonded to four equivalent S(1) atoms to form FeS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and corners with eight equivalent Cu(2)S4 tetrahedra. All Fe(1)-S(1) bond lengths are 2.20 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra and corners with eight equivalent Cu(2)S4 tetrahedra. All Cu(1)-S(1) bond lengths are 2.28 Å. In the second Cu site, Cu(2) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and corners with four equivalent Cu(2)S4 tetrahedra. All Cu(2)-S(1) bond lengths are 2.27 Å. S(1) is bonded to one Fe(1), one Cu(1), and two equivalent Cu(2) atoms to form corner-sharing SFeCu3 tetrahedra.