Ca3Zn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ca(1) is bonded to eight equivalent Ca(1) and four equivalent Zn(1) atoms to form distorted CaCa8Zn4 cuboctahedra that share corners with four equivalent Zn(1)Ca12 cuboctahedra, corners with fourteen equivalent Ca(1)Ca8Zn4 cuboctahedra, edges with six equivalent Zn(1)Ca12 cuboctahedra, edges with twelve equivalent Ca(1)Ca8Zn4 cuboctahedra, faces with four equivalent Zn(1)Ca12 cuboctahedra, and faces with sixteen equivalent Ca(1)Ca8Zn4 cuboctahedra. Zn(1) is bonded to twelve equivalent Ca(1) atoms to form ZnCa12 cuboctahedra that share corners with six equivalent Zn(1)Ca12 cuboctahedra, corners with twelve equivalent Ca(1)Ca8Zn4 cuboctahedra, edges with eighteen equivalent Ca(1)Ca8Zn4 cuboctahedra, faces with eight equivalent Zn(1)Ca12 cuboctahedra, and faces with twelve equivalent Ca(1)Ca8Zn4 cuboctahedra.
Ca3Zn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ca(1) is bonded to eight equivalent Ca(1) and four equivalent Zn(1) atoms to form distorted CaCa8Zn4 cuboctahedra that share corners with four equivalent Zn(1)Ca12 cuboctahedra, corners with fourteen equivalent Ca(1)Ca8Zn4 cuboctahedra, edges with six equivalent Zn(1)Ca12 cuboctahedra, edges with twelve equivalent Ca(1)Ca8Zn4 cuboctahedra, faces with four equivalent Zn(1)Ca12 cuboctahedra, and faces with sixteen equivalent Ca(1)Ca8Zn4 cuboctahedra. There are a spread of Ca(1)-Ca(1) bond distances ranging from 3.47-3.75 Å. There are two shorter (3.48 Å) and two longer (3.61 Å) Ca(1)-Zn(1) bond lengths. Zn(1) is bonded to twelve equivalent Ca(1) atoms to form ZnCa12 cuboctahedra that share corners with six equivalent Zn(1)Ca12 cuboctahedra, corners with twelve equivalent Ca(1)Ca8Zn4 cuboctahedra, edges with eighteen equivalent Ca(1)Ca8Zn4 cuboctahedra, faces with eight equivalent Zn(1)Ca12 cuboctahedra, and faces with twelve equivalent Ca(1)Ca8Zn4 cuboctahedra.