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CuIn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two CuIn3 ribbons oriented in the (0, 0, 1) direction. Cu is bonded in a 6-coordinate geometry to six equivalent In atoms. All Cu–In bond lengths are 2.90 Å. In is bonded in a 2-coordinate geometry to two equivalent Cu atoms.
CuIn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu is bonded to twelve equivalent In atoms to form CuIn12 cuboctahedra that share corners with twelve equivalent CuIn12 cuboctahedra, edges with twenty-four equivalent InIn8Cu4 cuboctahedra, faces with six equivalent CuIn12 cuboctahedra, and faces with twelve equivalent InIn8Cu4 cuboctahedra. All Cu–In bond lengths are 3.17 Å. In is bonded to four equivalent Cu and eight equivalent In atoms to form InIn8Cu4 cuboctahedra that share corners with twelve equivalent InIn8Cu4 cuboctahedra, edges with eight equivalent CuIn12 cuboctahedra, edges with sixteen equivalent InIn8Cu4 cuboctahedra, faces with four equivalent CuIn12 cuboctahedra, and faces with fourteen equivalent InIn8Cu4 cuboctahedra. All In–In bond lengths are 3.17 Å.
CuIn3(AsSe)2 is Stannite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent InAs2Se2 tetrahedra. All Cu–Se bond lengths are 2.47 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to two equivalent As3- and two equivalent Se2- atoms to form InAs2Se2 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight InAs2Se2 tetrahedra. Both In–As bond lengths are 2.65 Å. Both In–Se bond lengths are 2.68 Å. In the second In3+ site, In3+ is bonded to four equivalent As3- atoms to form corner-sharing InAs4 tetrahedra. All In–As bond lengths are 2.64 Å. As3- is bonded to four In3+ atoms to form AsIn4 tetrahedra that share corners with four equivalent SeIn2Cu2 tetrahedra and corners with eight equivalent AsIn4 tetrahedra. Se2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form SeIn2Cu2 tetrahedra that share corners with four equivalent AsIn4 tetrahedra and corners with eight equivalent SeIn2Cu2 tetrahedra.