W3Ni3C crystallizes in the cubic Fd-3m space group. W(1) is bonded in a 8-coordinate geometry to two equivalent Ni(1), four equivalent Ni(2), and two equivalent C(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent W(1) and six equivalent Ni(2) atoms to form NiNi6W6 cuboctahedra that share edges with six equivalent C(1)W6 octahedra and faces with six equivalent Ni(1)Ni6W6 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to six equivalent W(1), three equivalent Ni(1), and three equivalent Ni(2) atoms. C(1) is bonded to six equivalent W(1) atoms to form CW6 octahedra that share corners with six equivalent C(1)W6 octahedra and edges with six equivalent Ni(1)Ni6W6 cuboctahedra. The corner-sharing octahedral tilt angles are 50°.
W3Ni3C crystallizes in the cubic Fd-3m space group. W(1) is bonded in a 8-coordinate geometry to two equivalent Ni(1), four equivalent Ni(2), and two equivalent C(1) atoms. Both W(1)-Ni(1) bond lengths are 2.70 Å. There are two shorter (2.63 Å) and two longer (2.66 Å) W(1)-Ni(2) bond lengths. Both W(1)-C(1) bond lengths are 2.16 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent W(1) and six equivalent Ni(2) atoms to form NiNi6W6 cuboctahedra that share edges with six equivalent C(1)W6 octahedra and faces with six equivalent Ni(1)Ni6W6 cuboctahedra. All Ni(1)-Ni(2) bond lengths are 2.41 Å. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to six equivalent W(1), three equivalent Ni(1), and three equivalent Ni(2) atoms. All Ni(2)-Ni(2) bond lengths are 2.66 Å. C(1) is bonded to six equivalent W(1) atoms to form CW6 octahedra that share corners with six equivalent C(1)W6 octahedra and edges with six equivalent Ni(1)Ni6W6 cuboctahedra. The corner-sharing octahedral tilt angles are 50°.