Cu3Zn crystallizes in the trigonal R-3m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to three equivalent Cu(2), six equivalent Cu(1), and three equivalent Zn(1) atoms to form CuZn3Cu9 cuboctahedra that share corners with twelve equivalent Cu(1)Zn3Cu9 cuboctahedra, edges with six equivalent Cu(2)Cu12 cuboctahedra, edges with six equivalent Zn(1)Zn6Cu6 cuboctahedra, edges with twelve equivalent Cu(1)Zn3Cu9 cuboctahedra, faces with six equivalent Cu(2)Cu12 cuboctahedra, faces with six equivalent Cu(1)Zn3Cu9 cuboctahedra, and faces with six equivalent Zn(1)Zn6Cu6 cuboctahedra. In the second Cu site, Cu(2) is bonded to six equivalent Cu(1) and six equivalent Cu(2) atoms to form CuCu12 cuboctahedra that share corners with six equivalent Cu(2)Cu12 cuboctahedra, corners with six equivalent Zn(1)Zn6Cu6 cuboctahedra, edges with six equivalent Cu(2)Cu12 cuboctahedra, edges with six equivalent Zn(1)Zn6Cu6 cuboctahedra, edges with twelve equivalent Cu(1)Zn3Cu9 cuboctahedra, faces with six equivalent Cu(2)Cu12 cuboctahedra, and faces with twelve equivalent Cu(1)Zn3Cu9 cuboctahedra. Zn(1) is bonded to six equivalent Cu(1) and six equivalent Zn(1) atoms to form ZnZn6Cu6 cuboctahedra that share corners with six equivalent Cu(2)Cu12 cuboctahedra, corners with six equivalent Zn(1)Zn6Cu6 cuboctahedra, edges with six equivalent Cu(2)Cu12 cuboctahedra, edges with six equivalent Zn(1)Zn6Cu6 cuboctahedra, edges with twelve equivalent Cu(1)Zn3Cu9 cuboctahedra, faces with six equivalent Zn(1)Zn6Cu6 cuboctahedra, and faces with twelve equivalent Cu(1)Zn3Cu9 cuboctahedra.
Cu3Zn crystallizes in the trigonal R-3m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to three equivalent Cu(2), six equivalent Cu(1), and three equivalent Zn(1) atoms to form CuZn3Cu9 cuboctahedra that share corners with twelve equivalent Cu(1)Zn3Cu9 cuboctahedra, edges with six equivalent Cu(2)Cu12 cuboctahedra, edges with six equivalent Zn(1)Zn6Cu6 cuboctahedra, edges with twelve equivalent Cu(1)Zn3Cu9 cuboctahedra, faces with six equivalent Cu(2)Cu12 cuboctahedra, faces with six equivalent Cu(1)Zn3Cu9 cuboctahedra, and faces with six equivalent Zn(1)Zn6Cu6 cuboctahedra. All Cu(1)-Cu(2) bond lengths are 2.53 Å. All Cu(1)-Cu(1) bond lengths are 2.57 Å. All Cu(1)-Zn(1) bond lengths are 2.60 Å. In the second Cu site, Cu(2) is bonded to six equivalent Cu(1) and six equivalent Cu(2) atoms to form CuCu12 cuboctahedra that share corners with six equivalent Cu(2)Cu12 cuboctahedra, corners with six equivalent Zn(1)Zn6Cu6 cuboctahedra, edges with six equivalent Cu(2)Cu12 cuboctahedra, edges with six equivalent Zn(1)Zn6Cu6 cuboctahedra, edges with twelve equivalent Cu(1)Zn3Cu9 cuboctahedra, faces with six equivalent Cu(2)Cu12 cuboctahedra, and faces with twelve equivalent Cu(1)Zn3Cu9 cuboctahedra. All Cu(2)-Cu(2) bond lengths are 2.57 Å. Zn(1) is bonded to six equivalent Cu(1) and six equivalent Zn(1) atoms to form ZnZn6Cu6 cuboctahedra that share corners with six equivalent Cu(2)Cu12 cuboctahedra, corners with six equivalent Zn(1)Zn6Cu6 cuboctahedra, edges with six equivalent Cu(2)Cu12 cuboctahedra, edges with six equivalent Zn(1)Zn6Cu6 cuboctahedra, edges with twelve equivalent Cu(1)Zn3Cu9 cuboctahedra, faces with six equivalent Zn(1)Zn6Cu6 cuboctahedra, and faces with twelve equivalent Cu(1)Zn3Cu9 cuboctahedra. All Zn(1)-Zn(1) bond lengths are 2.57 Å.