Mo3Ru3C2 is H-Phase-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 3-coordinate geometry to three equivalent Ru(1) and three equivalent C(1) atoms. In the second Mo site, Mo(2) is bonded to six equivalent C(1) atoms to form edge-sharing MoC6 octahedra. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to three equivalent Mo(1), three equivalent Ru(2), and six equivalent Ru(1) atoms to form RuMo3Ru9 cuboctahedra that share corners with nine equivalent Ru(1)Mo3Ru9 cuboctahedra, corners with six equivalent C(1)Mo6 octahedra, edges with six equivalent Ru(2)Ru12 cuboctahedra, edges with nine equivalent Ru(1)Mo3Ru9 cuboctahedra, faces with six equivalent Ru(1)Mo3Ru9 cuboctahedra, faces with six equivalent Ru(2)Ru12 cuboctahedra, and  a faceface with one C(1)Mo6 octahedra. The corner-sharing octahedral tilt angles are 44°. In the second Ru site, Ru(2) is bonded to six equivalent Ru(1) and six equivalent Ru(2) atoms to form RuRu12 cuboctahedra that share corners with six equivalent Ru(2)Ru12 cuboctahedra, edges with six equivalent Ru(2)Ru12 cuboctahedra, edges with twelve equivalent Ru(1)Mo3Ru9 cuboctahedra, faces with six equivalent Ru(2)Ru12 cuboctahedra, and faces with twelve equivalent Ru(1)Mo3Ru9 cuboctahedra. C(1) is bonded to three equivalent Mo(1) and three equivalent Mo(2) atoms to form CMo6 octahedra that share corners with six equivalent Ru(1)Mo3Ru9 cuboctahedra, corners with three equivalent C(1)Mo6 octahedra, edges with nine equivalent C(1)Mo6 octahedra, and  a faceface with one Ru(1)Mo3Ru9 cuboctahedra. The corner-sharing octahedra are not tilted.
Mo3Ru3C2 is H-Phase-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 3-coordinate geometry to three equivalent Ru(1) and three equivalent C(1) atoms. All Mo(1)-Ru(1) bond lengths are 2.76 Å. All Mo(1)-C(1) bond lengths are 2.09 Å. In the second Mo site, Mo(2) is bonded to six equivalent C(1) atoms to form edge-sharing MoC6 octahedra. All Mo(2)-C(1) bond lengths are 2.17 Å. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to three equivalent Mo(1), three equivalent Ru(2), and six equivalent Ru(1) atoms to form RuMo3Ru9 cuboctahedra that share corners with nine equivalent Ru(1)Mo3Ru9 cuboctahedra, corners with six equivalent C(1)Mo6 octahedra, edges with six equivalent Ru(2)Ru12 cuboctahedra, edges with nine equivalent Ru(1)Mo3Ru9 cuboctahedra, faces with six equivalent Ru(1)Mo3Ru9 cuboctahedra, faces with six equivalent Ru(2)Ru12 cuboctahedra, and  a faceface with one C(1)Mo6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ru(1)-Ru(2) bond lengths are 2.72 Å. All Ru(1)-Ru(1) bond lengths are 2.91 Å. In the second Ru site, Ru(2) is bonded to six equivalent Ru(1) and six equivalent Ru(2) atoms to form RuRu12 cuboctahedra that share corners with six equivalent Ru(2)Ru12 cuboctahedra, edges with six equivalent Ru(2)Ru12 cuboctahedra, edges with twelve equivalent Ru(1)Mo3Ru9 cuboctahedra, faces with six equivalent Ru(2)Ru12 cuboctahedra, and faces with twelve equivalent Ru(1)Mo3Ru9 cuboctahedra. All Ru(2)-Ru(2) bond lengths are 2.91 Å. C(1) is bonded to three equivalent Mo(1) and three equivalent Mo(2) atoms to form CMo6 octahedra that share corners with six equivalent Ru(1)Mo3Ru9 cuboctahedra, corners with three equivalent C(1)Mo6 octahedra, edges with nine equivalent C(1)Mo6 octahedra, and  a faceface with one Ru(1)Mo3Ru9 cuboctahedra. The corner-sharing octahedra are not tilted.