Mg3Zn1 crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(2)Mg3Zn3 cuboctahedra, edges with six equivalent Mg(1)Mg12 cuboctahedra, edges with twelve equivalent Mg(2)Mg3Zn3 cuboctahedra, and faces with six equivalent Mg(1)Mg12 cuboctahedra. In the second Mg site, Mg(2) is bonded to three equivalent Mg(1) and three equivalent Zn(1) atoms to form distorted MgMg3Zn3 cuboctahedra that share corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(2)Mg3Zn3 cuboctahedra, edges with six equivalent Mg(1)Mg12 cuboctahedra, edges with six equivalent Mg(2)Mg3Zn3 cuboctahedra, and faces with two equivalent Mg(2)Mg3Zn3 cuboctahedra. Zn(1) is bonded in a 6-coordinate geometry to six equivalent Mg(2) atoms.
Mg3Zn1 crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(2)Mg3Zn3 cuboctahedra, edges with six equivalent Mg(1)Mg12 cuboctahedra, edges with twelve equivalent Mg(2)Mg3Zn3 cuboctahedra, and faces with six equivalent Mg(1)Mg12 cuboctahedra. All Mg(1)-Mg(1) bond lengths are 3.10 Å. All Mg(1)-Mg(2) bond lengths are 3.16 Å. In the second Mg site, Mg(2) is bonded to three equivalent Mg(1) and three equivalent Zn(1) atoms to form distorted MgMg3Zn3 cuboctahedra that share corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(2)Mg3Zn3 cuboctahedra, edges with six equivalent Mg(1)Mg12 cuboctahedra, edges with six equivalent Mg(2)Mg3Zn3 cuboctahedra, and faces with two equivalent Mg(2)Mg3Zn3 cuboctahedra. All Mg(2)-Zn(1) bond lengths are 2.87 Å. Zn(1) is bonded in a 6-coordinate geometry to six equivalent Mg(2) atoms.