CoCu3Al6 crystallizes in the trigonal P3m1 space group. Co(1) is bonded in a 8-coordinate geometry to one Al(1), one Al(2), three equivalent Al(3), and three equivalent Al(6) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a body-centered cubic geometry to one Al(1), one Al(2), three equivalent Al(4), and three equivalent Al(5) atoms. In the second Cu site, Cu(2) is bonded in a distorted body-centered cubic geometry to one Al(3), one Al(4), three equivalent Al(1), and three equivalent Al(5) atoms. In the third Cu site, Cu(3) is bonded in a distorted body-centered cubic geometry to one Al(3), one Al(4), three equivalent Al(2), and three equivalent Al(6) atoms. There are six inequivalent Al sites. In the first Al site, Al(1) is bonded in a 5-coordinate geometry to one Co(1), one Cu(1), and three equivalent Cu(2) atoms. In the second Al site, Al(2) is bonded in a 5-coordinate geometry to one Co(1), one Cu(1), and three equivalent Cu(3) atoms. In the third Al site, Al(3) is bonded in a 5-coordinate geometry to three equivalent Co(1), one Cu(2), and one Cu(3) atom. In the fourth Al site, Al(4) is bonded in a 5-coordinate geometry to one Cu(2), one Cu(3), and three equivalent Cu(1) atoms. In the fifth Al site, Al(5) is bonded in a 6-coordinate geometry to three equivalent Cu(1) and three equivalent Cu(2) atoms. In the sixth Al site, Al(6) is bonded in a 6-coordinate geometry to three equivalent Co(1) and three equivalent Cu(3) atoms.
CoCu3Al6 crystallizes in the trigonal P3m1 space group. Co(1) is bonded in a 8-coordinate geometry to one Al(1), one Al(2), three equivalent Al(3), and three equivalent Al(6) atoms. The Co(1)-Al(1) bond length is 2.37 Å. The Co(1)-Al(2) bond length is 2.38 Å. All Co(1)-Al(3) bond lengths are 2.55 Å. All Co(1)-Al(6) bond lengths are 2.39 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a body-centered cubic geometry to one Al(1), one Al(2), three equivalent Al(4), and three equivalent Al(5) atoms. The Cu(1)-Al(1) bond length is 2.58 Å. The Cu(1)-Al(2) bond length is 2.49 Å. All Cu(1)-Al(4) bond lengths are 2.56 Å. All Cu(1)-Al(5) bond lengths are 2.48 Å. In the second Cu site, Cu(2) is bonded in a distorted body-centered cubic geometry to one Al(3), one Al(4), three equivalent Al(1), and three equivalent Al(5) atoms. The Cu(2)-Al(3) bond length is 2.49 Å. The Cu(2)-Al(4) bond length is 2.48 Å. All Cu(2)-Al(1) bond lengths are 2.60 Å. All Cu(2)-Al(5) bond lengths are 2.46 Å. In the third Cu site, Cu(3) is bonded in a distorted body-centered cubic geometry to one Al(3), one Al(4), three equivalent Al(2), and three equivalent Al(6) atoms. The Cu(3)-Al(3) bond length is 2.43 Å. The Cu(3)-Al(4) bond length is 2.43 Å. All Cu(3)-Al(2) bond lengths are 2.54 Å. All Cu(3)-Al(6) bond lengths are 2.56 Å. There are six inequivalent Al sites. In the first Al site, Al(1) is bonded in a 5-coordinate geometry to one Co(1), one Cu(1), and three equivalent Cu(2) atoms. In the second Al site, Al(2) is bonded in a 5-coordinate geometry to one Co(1), one Cu(1), and three equivalent Cu(3) atoms. In the third Al site, Al(3) is bonded in a 5-coordinate geometry to three equivalent Co(1), one Cu(2), and one Cu(3) atom. In the fourth Al site, Al(4) is bonded in a 5-coordinate geometry to one Cu(2), one Cu(3), and three equivalent Cu(1) atoms. In the fifth Al site, Al(5) is bonded in a 6-coordinate geometry to three equivalent Cu(1) and three equivalent Cu(2) atoms. In the sixth Al site, Al(6) is bonded in a 6-coordinate geometry to three equivalent Co(1) and three equivalent Cu(3) atoms.