CsUCuS3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. U(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form US6 octahedra that share corners with two equivalent U(1)S6 octahedra, edges with two equivalent U(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent U(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Cs(1), two equivalent U(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent U(1), and two equivalent Cu(1) atoms.
CsUCuS3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Both Cs(1)-S(2) bond lengths are 3.54 Å. There are four shorter (3.62 Å) and two longer (3.76 Å) Cs(1)-S(1) bond lengths. U(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form US6 octahedra that share corners with two equivalent U(1)S6 octahedra, edges with two equivalent U(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. Both U(1)-S(2) bond lengths are 2.70 Å. All U(1)-S(1) bond lengths are 2.72 Å. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent U(1)S6 octahedra. Both Cu(1)-S(1) bond lengths are 2.31 Å. Both Cu(1)-S(2) bond lengths are 2.40 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Cs(1), two equivalent U(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent U(1), and two equivalent Cu(1) atoms.