Ni3Sn crystallizes in the hexagonal P6_3/mmc space group. Ni(1) is bonded to eight equivalent Ni(1) and four equivalent Sn(1) atoms to form NiNi8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Ni12 cuboctahedra, corners with fourteen equivalent Ni(1)Ni8Sn4 cuboctahedra, edges with six equivalent Sn(1)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Ni8Sn4 cuboctahedra, faces with four equivalent Sn(1)Ni12 cuboctahedra, and faces with sixteen equivalent Ni(1)Ni8Sn4 cuboctahedra. Sn(1) is bonded to twelve equivalent Ni(1) atoms to form SnNi12 cuboctahedra that share corners with six equivalent Sn(1)Ni12 cuboctahedra, corners with twelve equivalent Ni(1)Ni8Sn4 cuboctahedra, edges with eighteen equivalent Ni(1)Ni8Sn4 cuboctahedra, faces with eight equivalent Sn(1)Ni12 cuboctahedra, and faces with twelve equivalent Ni(1)Ni8Sn4 cuboctahedra.
Ni3Sn crystallizes in the hexagonal P6_3/mmc space group. Ni(1) is bonded to eight equivalent Ni(1) and four equivalent Sn(1) atoms to form NiNi8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Ni12 cuboctahedra, corners with fourteen equivalent Ni(1)Ni8Sn4 cuboctahedra, edges with six equivalent Sn(1)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Ni8Sn4 cuboctahedra, faces with four equivalent Sn(1)Ni12 cuboctahedra, and faces with sixteen equivalent Ni(1)Ni8Sn4 cuboctahedra. There are a spread of Ni(1)-Ni(1) bond distances ranging from 2.51-2.74 Å. There are two shorter (2.62 Å) and two longer (2.63 Å) Ni(1)-Sn(1) bond lengths. Sn(1) is bonded to twelve equivalent Ni(1) atoms to form SnNi12 cuboctahedra that share corners with six equivalent Sn(1)Ni12 cuboctahedra, corners with twelve equivalent Ni(1)Ni8Sn4 cuboctahedra, edges with eighteen equivalent Ni(1)Ni8Sn4 cuboctahedra, faces with eight equivalent Sn(1)Ni12 cuboctahedra, and faces with twelve equivalent Ni(1)Ni8Sn4 cuboctahedra.