MgZn3 crystallizes in the hexagonal P-6m2 space group. Mg(1) is bonded to six equivalent Mg(1) and six equivalent Zn(2) atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with six equivalent Mg(1)Mg6Zn6 cuboctahedra, corners with twelve equivalent Zn(1)Zn12 cuboctahedra, edges with six equivalent Mg(1)Mg6Zn6 cuboctahedra, edges with twelve equivalent Zn(2)Mg3Zn9 cuboctahedra, faces with two equivalent Zn(1)Zn12 cuboctahedra, faces with six equivalent Mg(1)Mg6Zn6 cuboctahedra, and faces with twelve equivalent Zn(2)Mg3Zn9 cuboctahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to six equivalent Zn(1) and six equivalent Zn(2) atoms to form ZnZn12 cuboctahedra that share corners with six equivalent Zn(1)Zn12 cuboctahedra, corners with twelve equivalent Mg(1)Mg6Zn6 cuboctahedra, edges with six equivalent Zn(1)Zn12 cuboctahedra, edges with twelve equivalent Zn(2)Mg3Zn9 cuboctahedra, faces with two equivalent Mg(1)Mg6Zn6 cuboctahedra, faces with six equivalent Zn(1)Zn12 cuboctahedra, and faces with twelve equivalent Zn(2)Mg3Zn9 cuboctahedra. In the second Zn site, Zn(2) is bonded to three equivalent Mg(1), three equivalent Zn(1), and six equivalent Zn(2) atoms to form distorted ZnMg3Zn9 cuboctahedra that share corners with eighteen equivalent Zn(2)Mg3Zn9 cuboctahedra, edges with six equivalent Mg(1)Mg6Zn6 cuboctahedra, edges with six equivalent Zn(2)Mg3Zn9 cuboctahedra, edges with six equivalent Zn(1)Zn12 cuboctahedra, faces with six equivalent Mg(1)Mg6Zn6 cuboctahedra, faces with six equivalent Zn(1)Zn12 cuboctahedra, and faces with eight equivalent Zn(2)Mg3Zn9 cuboctahedra.
MgZn3 crystallizes in the hexagonal P-6m2 space group. Mg(1) is bonded to six equivalent Mg(1) and six equivalent Zn(2) atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with six equivalent Mg(1)Mg6Zn6 cuboctahedra, corners with twelve equivalent Zn(1)Zn12 cuboctahedra, edges with six equivalent Mg(1)Mg6Zn6 cuboctahedra, edges with twelve equivalent Zn(2)Mg3Zn9 cuboctahedra, faces with two equivalent Zn(1)Zn12 cuboctahedra, faces with six equivalent Mg(1)Mg6Zn6 cuboctahedra, and faces with twelve equivalent Zn(2)Mg3Zn9 cuboctahedra. All Mg(1)-Mg(1) bond lengths are 2.98 Å. All Mg(1)-Zn(2) bond lengths are 2.86 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to six equivalent Zn(1) and six equivalent Zn(2) atoms to form ZnZn12 cuboctahedra that share corners with six equivalent Zn(1)Zn12 cuboctahedra, corners with twelve equivalent Mg(1)Mg6Zn6 cuboctahedra, edges with six equivalent Zn(1)Zn12 cuboctahedra, edges with twelve equivalent Zn(2)Mg3Zn9 cuboctahedra, faces with two equivalent Mg(1)Mg6Zn6 cuboctahedra, faces with six equivalent Zn(1)Zn12 cuboctahedra, and faces with twelve equivalent Zn(2)Mg3Zn9 cuboctahedra. All Zn(1)-Zn(1) bond lengths are 2.98 Å. All Zn(1)-Zn(2) bond lengths are 2.72 Å. In the second Zn site, Zn(2) is bonded to three equivalent Mg(1), three equivalent Zn(1), and six equivalent Zn(2) atoms to form distorted ZnMg3Zn9 cuboctahedra that share corners with eighteen equivalent Zn(2)Mg3Zn9 cuboctahedra, edges with six equivalent Mg(1)Mg6Zn6 cuboctahedra, edges with six equivalent Zn(2)Mg3Zn9 cuboctahedra, edges with six equivalent Zn(1)Zn12 cuboctahedra, faces with six equivalent Mg(1)Mg6Zn6 cuboctahedra, faces with six equivalent Zn(1)Zn12 cuboctahedra, and faces with eight equivalent Zn(2)Mg3Zn9 cuboctahedra. All Zn(2)-Zn(2) bond lengths are 2.98 Å.