NiFe2 crystallizes in the trigonal P-3m1 space group. Fe(1) is bonded to nine equivalent Fe(1) and three equivalent Ni(1) atoms to form FeFe9Ni3 cuboctahedra that share corners with three equivalent Ni(1)Fe6Ni6 cuboctahedra, corners with nine equivalent Fe(1)Fe9Ni3 cuboctahedra, edges with nine equivalent Ni(1)Fe6Ni6 cuboctahedra, edges with fifteen equivalent Fe(1)Fe9Ni3 cuboctahedra, faces with six equivalent Ni(1)Fe6Ni6 cuboctahedra, and faces with twelve equivalent Fe(1)Fe9Ni3 cuboctahedra. Ni(1) is bonded to six equivalent Fe(1) and six equivalent Ni(1) atoms to form NiFe6Ni6 cuboctahedra that share corners with six equivalent Fe(1)Fe9Ni3 cuboctahedra, corners with six equivalent Ni(1)Fe6Ni6 cuboctahedra, edges with six equivalent Ni(1)Fe6Ni6 cuboctahedra, edges with eighteen equivalent Fe(1)Fe9Ni3 cuboctahedra, faces with six equivalent Ni(1)Fe6Ni6 cuboctahedra, and faces with twelve equivalent Fe(1)Fe9Ni3 cuboctahedra.
NiFe2 crystallizes in the trigonal P-3m1 space group. Fe(1) is bonded to nine equivalent Fe(1) and three equivalent Ni(1) atoms to form FeFe9Ni3 cuboctahedra that share corners with three equivalent Ni(1)Fe6Ni6 cuboctahedra, corners with nine equivalent Fe(1)Fe9Ni3 cuboctahedra, edges with nine equivalent Ni(1)Fe6Ni6 cuboctahedra, edges with fifteen equivalent Fe(1)Fe9Ni3 cuboctahedra, faces with six equivalent Ni(1)Fe6Ni6 cuboctahedra, and faces with twelve equivalent Fe(1)Fe9Ni3 cuboctahedra. There are six shorter (2.52 Å) and three longer (2.59 Å) Fe(1)-Fe(1) bond lengths. All Fe(1)-Ni(1) bond lengths are 2.52 Å. Ni(1) is bonded to six equivalent Fe(1) and six equivalent Ni(1) atoms to form NiFe6Ni6 cuboctahedra that share corners with six equivalent Fe(1)Fe9Ni3 cuboctahedra, corners with six equivalent Ni(1)Fe6Ni6 cuboctahedra, edges with six equivalent Ni(1)Fe6Ni6 cuboctahedra, edges with eighteen equivalent Fe(1)Fe9Ni3 cuboctahedra, faces with six equivalent Ni(1)Fe6Ni6 cuboctahedra, and faces with twelve equivalent Fe(1)Fe9Ni3 cuboctahedra. All Ni(1)-Ni(1) bond lengths are 2.52 Å.