Au3S is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Au(1) is bonded to eight equivalent Au(1) and four equivalent S(1) atoms to form AuAu8S4 cuboctahedra that share corners with four equivalent S(1)Au12 cuboctahedra, corners with fourteen equivalent Au(1)Au8S4 cuboctahedra, edges with six equivalent S(1)Au12 cuboctahedra, edges with twelve equivalent Au(1)Au8S4 cuboctahedra, faces with four equivalent S(1)Au12 cuboctahedra, and faces with sixteen equivalent Au(1)Au8S4 cuboctahedra. S(1) is bonded to twelve equivalent Au(1) atoms to form SAu12 cuboctahedra that share corners with six equivalent S(1)Au12 cuboctahedra, corners with twelve equivalent Au(1)Au8S4 cuboctahedra, edges with eighteen equivalent Au(1)Au8S4 cuboctahedra, faces with eight equivalent S(1)Au12 cuboctahedra, and faces with twelve equivalent Au(1)Au8S4 cuboctahedra.
Au3S is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Au(1) is bonded to eight equivalent Au(1) and four equivalent S(1) atoms to form AuAu8S4 cuboctahedra that share corners with four equivalent S(1)Au12 cuboctahedra, corners with fourteen equivalent Au(1)Au8S4 cuboctahedra, edges with six equivalent S(1)Au12 cuboctahedra, edges with twelve equivalent Au(1)Au8S4 cuboctahedra, faces with four equivalent S(1)Au12 cuboctahedra, and faces with sixteen equivalent Au(1)Au8S4 cuboctahedra. There are two shorter (2.94 Å) and six longer (2.95 Å) Au(1)-Au(1) bond lengths. There are two shorter (2.94 Å) and two longer (2.95 Å) Au(1)-S(1) bond lengths. S(1) is bonded to twelve equivalent Au(1) atoms to form SAu12 cuboctahedra that share corners with six equivalent S(1)Au12 cuboctahedra, corners with twelve equivalent Au(1)Au8S4 cuboctahedra, edges with eighteen equivalent Au(1)Au8S4 cuboctahedra, faces with eight equivalent S(1)Au12 cuboctahedra, and faces with twelve equivalent Au(1)Au8S4 cuboctahedra.