CuFe2InSe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. Fe(1) is bonded to four equivalent Se(1) atoms to form FeSe4 tetrahedra that share corners with four equivalent Fe(1)Se4 tetrahedra, corners with four equivalent Cu(1)Se4 tetrahedra, and corners with four equivalent In(1)Se4 tetrahedra. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent In(1)Se4 tetrahedra and corners with eight equivalent Fe(1)Se4 tetrahedra. In(1) is bonded to four equivalent Se(1) atoms to form InSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra and corners with eight equivalent Fe(1)Se4 tetrahedra. Se(1) is bonded to two equivalent Fe(1), one Cu(1), and one In(1) atom to form corner-sharing SeInFe2Cu tetrahedra.
CuFe2InSe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. Fe(1) is bonded to four equivalent Se(1) atoms to form FeSe4 tetrahedra that share corners with four equivalent Fe(1)Se4 tetrahedra, corners with four equivalent Cu(1)Se4 tetrahedra, and corners with four equivalent In(1)Se4 tetrahedra. All Fe(1)-Se(1) bond lengths are 2.45 Å. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent In(1)Se4 tetrahedra and corners with eight equivalent Fe(1)Se4 tetrahedra. All Cu(1)-Se(1) bond lengths are 2.44 Å. In(1) is bonded to four equivalent Se(1) atoms to form InSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra and corners with eight equivalent Fe(1)Se4 tetrahedra. All In(1)-Se(1) bond lengths are 2.66 Å. Se(1) is bonded to two equivalent Fe(1), one Cu(1), and one In(1) atom to form corner-sharing SeInFe2Cu tetrahedra.