ZrCu2Zn20 crystallizes in the cubic Fd-3m space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zn(3) and twelve equivalent Zn(1) atoms. Cu(1) is bonded to six equivalent Zn(1) and six equivalent Zn(2) atoms to form CuZn12 cuboctahedra that share corners with six equivalent Cu(1)Zn12 cuboctahedra, edges with eighteen equivalent Zn(1)ZrZn10Cu cuboctahedra, and faces with six equivalent Zn(1)ZrZn10Cu cuboctahedra. There are three inequivalent Zn sites. In the first Zn site, Zn(2) is bonded in a 2-coordinate geometry to two equivalent Cu(1) and six equivalent Zn(1) atoms. In the second Zn site, Zn(1) is bonded to one Zr(1), one Cu(1), two equivalent Zn(3), three equivalent Zn(2), and five equivalent Zn(1) atoms to form ZnZrZn10Cu cuboctahedra that share corners with fifteen equivalent Zn(1)ZrZn10Cu cuboctahedra, edges with two equivalent Zn(1)ZrZn10Cu cuboctahedra, edges with three equivalent Cu(1)Zn12 cuboctahedra,  a faceface with one Cu(1)Zn12 cuboctahedra, and faces with fifteen equivalent Zn(1)ZrZn10Cu cuboctahedra. In the third Zn site, Zn(3) is bonded in a 14-coordinate geometry to two equivalent Zr(1) and twelve equivalent Zn(1) atoms.
ZrCu2Zn20 crystallizes in the cubic Fd-3m space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zn(3) and twelve equivalent Zn(1) atoms. All Zr(1)-Zn(3) bond lengths are 3.04 Å. All Zr(1)-Zn(1) bond lengths are 3.03 Å. Cu(1) is bonded to six equivalent Zn(1) and six equivalent Zn(2) atoms to form CuZn12 cuboctahedra that share corners with six equivalent Cu(1)Zn12 cuboctahedra, edges with eighteen equivalent Zn(1)ZrZn10Cu cuboctahedra, and faces with six equivalent Zn(1)ZrZn10Cu cuboctahedra. All Cu(1)-Zn(1) bond lengths are 2.79 Å. All Cu(1)-Zn(2) bond lengths are 2.49 Å. There are three inequivalent Zn sites. In the first Zn site, Zn(2) is bonded in a 2-coordinate geometry to two equivalent Cu(1) and six equivalent Zn(1) atoms. There are two shorter (2.64 Å) and four longer (2.79 Å) Zn(2)-Zn(1) bond lengths. In the second Zn site, Zn(1) is bonded to one Zr(1), one Cu(1), two equivalent Zn(3), three equivalent Zn(2), and five equivalent Zn(1) atoms to form ZnZrZn10Cu cuboctahedra that share corners with fifteen equivalent Zn(1)ZrZn10Cu cuboctahedra, edges with two equivalent Zn(1)ZrZn10Cu cuboctahedra, edges with three equivalent Cu(1)Zn12 cuboctahedra,  a faceface with one Cu(1)Zn12 cuboctahedra, and faces with fifteen equivalent Zn(1)ZrZn10Cu cuboctahedra. Both Zn(1)-Zn(3) bond lengths are 2.96 Å. There are a spread of Zn(1)-Zn(1) bond distances ranging from 2.55-2.91 Å. In the third Zn site, Zn(3) is bonded in a 14-coordinate geometry to two equivalent Zr(1) and twelve equivalent Zn(1) atoms.