Hf5Pb crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to four equivalent Hf(1), four equivalent Hf(2), and four equivalent Hf(3) atoms to form HfHf12 cuboctahedra that share corners with four equivalent Pb(1)Hf8Pb4 cuboctahedra, corners with eight equivalent Hf(1)Hf12 cuboctahedra, edges with four equivalent Hf(1)Hf12 cuboctahedra, edges with four equivalent Pb(1)Hf8Pb4 cuboctahedra, edges with eight equivalent Hf(3)Hf12 cuboctahedra, edges with eight equivalent Hf(2)Hf8Pb4 cuboctahedra,  a faceface with one Pb(1)Hf8Pb4 cuboctahedra, faces with four equivalent Hf(3)Hf12 cuboctahedra, faces with four equivalent Hf(2)Hf8Pb4 cuboctahedra, and faces with nine equivalent Hf(1)Hf12 cuboctahedra. In the second Hf site, Hf(2) is bonded to four equivalent Hf(1), four equivalent Hf(2), and four equivalent Pb(1) atoms to form distorted HfHf8Pb4 cuboctahedra that share corners with four equivalent Hf(3)Hf12 cuboctahedra, corners with eight equivalent Hf(2)Hf8Pb4 cuboctahedra, edges with four equivalent Hf(3)Hf12 cuboctahedra, edges with four equivalent Hf(2)Hf8Pb4 cuboctahedra, edges with eight equivalent Hf(1)Hf12 cuboctahedra, edges with eight equivalent Pb(1)Hf8Pb4 cuboctahedra,  a faceface with one Hf(3)Hf12 cuboctahedra, faces with four equivalent Hf(1)Hf12 cuboctahedra, faces with four equivalent Pb(1)Hf8Pb4 cuboctahedra, and faces with nine equivalent Hf(2)Hf8Pb4 cuboctahedra. In the third Hf site, Hf(3) is bonded to four equivalent Hf(3) and eight equivalent Hf(1) atoms to form HfHf12 cuboctahedra that share corners with four equivalent Hf(3)Hf12 cuboctahedra, corners with eight equivalent Hf(2)Hf8Pb4 cuboctahedra, edges with eight equivalent Hf(2)Hf8Pb4 cuboctahedra, edges with sixteen equivalent Hf(1)Hf12 cuboctahedra, faces with two equivalent Hf(2)Hf8Pb4 cuboctahedra, faces with eight equivalent Hf(1)Hf12 cuboctahedra, and faces with eight equivalent Hf(3)Hf12 cuboctahedra. Pb(1) is bonded to eight equivalent Hf(2) and four equivalent Pb(1) atoms to form distorted PbHf8Pb4 cuboctahedra that share corners with four equivalent Pb(1)Hf8Pb4 cuboctahedra, corners with eight equivalent Hf(1)Hf12 cuboctahedra, edges with eight equivalent Hf(1)Hf12 cuboctahedra, edges with sixteen equivalent Hf(2)Hf8Pb4 cuboctahedra, faces with two equivalent Hf(1)Hf12 cuboctahedra, faces with eight equivalent Hf(2)Hf8Pb4 cuboctahedra, and faces with eight equivalent Pb(1)Hf8Pb4 cuboctahedra.
Hf5Pb crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to four equivalent Hf(1), four equivalent Hf(2), and four equivalent Hf(3) atoms to form HfHf12 cuboctahedra that share corners with four equivalent Pb(1)Hf8Pb4 cuboctahedra, corners with eight equivalent Hf(1)Hf12 cuboctahedra, edges with four equivalent Hf(1)Hf12 cuboctahedra, edges with four equivalent Pb(1)Hf8Pb4 cuboctahedra, edges with eight equivalent Hf(3)Hf12 cuboctahedra, edges with eight equivalent Hf(2)Hf8Pb4 cuboctahedra,  a faceface with one Pb(1)Hf8Pb4 cuboctahedra, faces with four equivalent Hf(3)Hf12 cuboctahedra, faces with four equivalent Hf(2)Hf8Pb4 cuboctahedra, and faces with nine equivalent Hf(1)Hf12 cuboctahedra. All Hf(1)-Hf(1) bond lengths are 3.19 Å. All Hf(1)-Hf(2) bond lengths are 3.11 Å. All Hf(1)-Hf(3) bond lengths are 3.17 Å. In the second Hf site, Hf(2) is bonded to four equivalent Hf(1), four equivalent Hf(2), and four equivalent Pb(1) atoms to form distorted HfHf8Pb4 cuboctahedra that share corners with four equivalent Hf(3)Hf12 cuboctahedra, corners with eight equivalent Hf(2)Hf8Pb4 cuboctahedra, edges with four equivalent Hf(3)Hf12 cuboctahedra, edges with four equivalent Hf(2)Hf8Pb4 cuboctahedra, edges with eight equivalent Hf(1)Hf12 cuboctahedra, edges with eight equivalent Pb(1)Hf8Pb4 cuboctahedra,  a faceface with one Hf(3)Hf12 cuboctahedra, faces with four equivalent Hf(1)Hf12 cuboctahedra, faces with four equivalent Pb(1)Hf8Pb4 cuboctahedra, and faces with nine equivalent Hf(2)Hf8Pb4 cuboctahedra. All Hf(2)-Hf(2) bond lengths are 3.19 Å. All Hf(2)-Pb(1) bond lengths are 3.27 Å. In the third Hf site, Hf(3) is bonded to four equivalent Hf(3) and eight equivalent Hf(1) atoms to form HfHf12 cuboctahedra that share corners with four equivalent Hf(3)Hf12 cuboctahedra, corners with eight equivalent Hf(2)Hf8Pb4 cuboctahedra, edges with eight equivalent Hf(2)Hf8Pb4 cuboctahedra, edges with sixteen equivalent Hf(1)Hf12 cuboctahedra, faces with two equivalent Hf(2)Hf8Pb4 cuboctahedra, faces with eight equivalent Hf(1)Hf12 cuboctahedra, and faces with eight equivalent Hf(3)Hf12 cuboctahedra. All Hf(3)-Hf(3) bond lengths are 3.19 Å. Pb(1) is bonded to eight equivalent Hf(2) and four equivalent Pb(1) atoms to form distorted PbHf8Pb4 cuboctahedra that share corners with four equivalent Pb(1)Hf8Pb4 cuboctahedra, corners with eight equivalent Hf(1)Hf12 cuboctahedra, edges with eight equivalent Hf(1)Hf12 cuboctahedra, edges with sixteen equivalent Hf(2)Hf8Pb4 cuboctahedra, faces with two equivalent Hf(1)Hf12 cuboctahedra, faces with eight equivalent Hf(2)Hf8Pb4 cuboctahedra, and faces with eight equivalent Pb(1)Hf8Pb4 cuboctahedra. All Pb(1)-Pb(1) bond lengths are 3.19 Å.