Ni3Fe is alpha La-derived structured and crystallizes in the trigonal R-3m space group. Fe(1) is bonded to six equivalent Fe(1) and six equivalent Ni(1) atoms to form FeFe6Ni6 cuboctahedra that share corners with six equivalent Fe(1)Fe6Ni6 cuboctahedra, corners with six equivalent Ni(2)Ni12 cuboctahedra, edges with six equivalent Fe(1)Fe6Ni6 cuboctahedra, edges with six equivalent Ni(2)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Fe3Ni9 cuboctahedra, faces with six equivalent Fe(1)Fe6Ni6 cuboctahedra, and faces with twelve equivalent Ni(1)Fe3Ni9 cuboctahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent Fe(1), three equivalent Ni(2), and six equivalent Ni(1) atoms to form NiFe3Ni9 cuboctahedra that share corners with twelve equivalent Ni(1)Fe3Ni9 cuboctahedra, edges with six equivalent Fe(1)Fe6Ni6 cuboctahedra, edges with six equivalent Ni(2)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Fe3Ni9 cuboctahedra, faces with six equivalent Fe(1)Fe6Ni6 cuboctahedra, faces with six equivalent Ni(1)Fe3Ni9 cuboctahedra, and faces with six equivalent Ni(2)Ni12 cuboctahedra. In the second Ni site, Ni(2) is bonded to six equivalent Ni(1) and six equivalent Ni(2) atoms to form NiNi12 cuboctahedra that share corners with six equivalent Fe(1)Fe6Ni6 cuboctahedra, corners with six equivalent Ni(2)Ni12 cuboctahedra, edges with six equivalent Fe(1)Fe6Ni6 cuboctahedra, edges with six equivalent Ni(2)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Fe3Ni9 cuboctahedra, faces with six equivalent Ni(2)Ni12 cuboctahedra, and faces with twelve equivalent Ni(1)Fe3Ni9 cuboctahedra.
Ni3Fe is alpha La-derived structured and crystallizes in the trigonal R-3m space group. Fe(1) is bonded to six equivalent Fe(1) and six equivalent Ni(1) atoms to form FeFe6Ni6 cuboctahedra that share corners with six equivalent Fe(1)Fe6Ni6 cuboctahedra, corners with six equivalent Ni(2)Ni12 cuboctahedra, edges with six equivalent Fe(1)Fe6Ni6 cuboctahedra, edges with six equivalent Ni(2)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Fe3Ni9 cuboctahedra, faces with six equivalent Fe(1)Fe6Ni6 cuboctahedra, and faces with twelve equivalent Ni(1)Fe3Ni9 cuboctahedra. All Fe(1)-Fe(1) bond lengths are 2.50 Å. All Fe(1)-Ni(1) bond lengths are 2.49 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent Fe(1), three equivalent Ni(2), and six equivalent Ni(1) atoms to form NiFe3Ni9 cuboctahedra that share corners with twelve equivalent Ni(1)Fe3Ni9 cuboctahedra, edges with six equivalent Fe(1)Fe6Ni6 cuboctahedra, edges with six equivalent Ni(2)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Fe3Ni9 cuboctahedra, faces with six equivalent Fe(1)Fe6Ni6 cuboctahedra, faces with six equivalent Ni(1)Fe3Ni9 cuboctahedra, and faces with six equivalent Ni(2)Ni12 cuboctahedra. All Ni(1)-Ni(2) bond lengths are 2.51 Å. All Ni(1)-Ni(1) bond lengths are 2.50 Å. In the second Ni site, Ni(2) is bonded to six equivalent Ni(1) and six equivalent Ni(2) atoms to form NiNi12 cuboctahedra that share corners with six equivalent Fe(1)Fe6Ni6 cuboctahedra, corners with six equivalent Ni(2)Ni12 cuboctahedra, edges with six equivalent Fe(1)Fe6Ni6 cuboctahedra, edges with six equivalent Ni(2)Ni12 cuboctahedra, edges with twelve equivalent Ni(1)Fe3Ni9 cuboctahedra, faces with six equivalent Ni(2)Ni12 cuboctahedra, and faces with twelve equivalent Ni(1)Fe3Ni9 cuboctahedra. All Ni(2)-Ni(2) bond lengths are 2.50 Å.