Ni12Ga3Sn is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to eight Ni(4,4) and four equivalent Sn(1) atoms to form NiNi8Sn4 cuboctahedra that share corners with four equivalent Ni(1)Ni8Sn4 cuboctahedra; corners with eight equivalent Ni(2)Ga4Ni8 cuboctahedra; edges with eight equivalent Ga(1)Ni12 cuboctahedra; edges with sixteen Ni(4,4)Ga2Ni8Sn2 cuboctahedra; faces with two equivalent Ni(2)Ga4Ni8 cuboctahedra; faces with four equivalent Ni(1)Ni8Sn4 cuboctahedra; faces with four equivalent Sn(1)Ni12 cuboctahedra; and faces with eight Ni(4,4)Ga2Ni8Sn2 cuboctahedra. In the second Ni site, Ni(2) is bonded to four equivalent Ni(4), four equivalent Ni(5), and four equivalent Ga(1) atoms to form NiGa4Ni8 cuboctahedra that share corners with four equivalent Ni(2)Ga4Ni8 cuboctahedra, corners with four equivalent Ni(3)Ga4Ni8 cuboctahedra, corners with four equivalent Ni(1)Ni8Sn4 cuboctahedra, edges with four equivalent Ga(2)Ni12 cuboctahedra, edges with four equivalent Sn(1)Ni12 cuboctahedra, edges with eight equivalent Ni(4)Ga2Ni8Sn2 cuboctahedra, edges with eight equivalent Ni(5)Ga4Ni8 cuboctahedra,  a faceface with one Ni(3)Ga4Ni8 cuboctahedra,  a faceface with one Ni(1)Ni8Sn4 cuboctahedra, faces with four equivalent Ni(4)Ga2Ni8Sn2 cuboctahedra, faces with four equivalent Ni(2)Ga4Ni8 cuboctahedra, faces with four equivalent Ni(5)Ga4Ni8 cuboctahedra, and faces with four equivalent Ga(1)Ni12 cuboctahedra. In the third Ni site, Ni(3) is bonded to eight equivalent Ni(5) and four equivalent Ga(2) atoms to form NiGa4Ni8 cuboctahedra that share corners with four equivalent Ni(3)Ga4Ni8 cuboctahedra, corners with eight equivalent Ni(2)Ga4Ni8 cuboctahedra, edges with eight equivalent Ga(1)Ni12 cuboctahedra, edges with sixteen equivalent Ni(5)Ga4Ni8 cuboctahedra, faces with two equivalent Ni(2)Ga4Ni8 cuboctahedra, faces with four equivalent Ni(3)Ga4Ni8 cuboctahedra, faces with four equivalent Ga(2)Ni12 cuboctahedra, and faces with eight equivalent Ni(5)Ga4Ni8 cuboctahedra. In the fourth Ni site, Ni(4) is bonded to two equivalent Ni(1), two equivalent Ni(2), four equivalent Ni(4), two equivalent Ga(1), and two equivalent Sn(1) atoms to form NiGa2Ni8Sn2 cuboctahedra that share corners with four equivalent Ni(5)Ga4Ni8 cuboctahedra; corners with eight Ni(4,4)Ga2Ni8Sn2 cuboctahedra; edges with four equivalent Ni(4)Ga2Ni8Sn2 cuboctahedra; edges with four equivalent Ni(2)Ga4Ni8 cuboctahedra; edges with four equivalent Ni(5)Ga4Ni8 cuboctahedra; edges with four equivalent Ni(1)Ni8Sn4 cuboctahedra; edges with four equivalent Ga(1)Ni12 cuboctahedra; edges with four equivalent Sn(1)Ni12 cuboctahedra;  a faceface with one Ni(5)Ga4Ni8 cuboctahedra; faces with two equivalent Ni(2)Ga4Ni8 cuboctahedra; faces with two equivalent Ni(1)Ni8Sn4 cuboctahedra; faces with two equivalent Ga(1)Ni12 cuboctahedra; faces with two equivalent Sn(1)Ni12 cuboctahedra; and faces with nine Ni(4,4)Ga2Ni8Sn2 cuboctahedra. In the fifth Ni site, Ni(5) is bonded to two equivalent Ni(2), two equivalent Ni(3), four equivalent Ni(5), two equivalent Ga(1), and two equivalent Ga(2) atoms to form NiGa4Ni8 cuboctahedra that share corners with four equivalent Ni(4)Ga2Ni8Sn2 cuboctahedra, corners with eight equivalent Ni(5)Ga4Ni8 cuboctahedra, edges with four equivalent Ni(4)Ga2Ni8Sn2 cuboctahedra, edges with four equivalent Ni(2)Ga4Ni8 cuboctahedra, edges with four equivalent Ni(3)Ga4Ni8 cuboctahedra, edges with four equivalent Ni(5)Ga4Ni8 cuboctahedra, edges with four equivalent Ga(1)Ni12 cuboctahedra, edges with four equivalent Ga(2)Ni12 cuboctahedra,  a faceface with one Ni(4)Ga2Ni8Sn2 cuboctahedra, faces with two equivalent Ni(2)Ga4Ni8 cuboctahedra, faces with two equivalent Ni(3)Ga4Ni8 cuboctahedra, faces with two equivalent Ga(1)Ni12 cuboctahedra, faces with two equivalent Ga(2)Ni12 cuboctahedra, and faces with nine equivalent Ni(5)Ga4Ni8 cuboctahedra. In the sixth Ni site, Ni(4) is bonded to two equivalent Ni(1), two equivalent Ni(2), four equivalent Ni(4), two equivalent Ga(1), and two equivalent Sn(1) atoms to form NiGa2Ni8Sn2 cuboctahedra that share corners with four equivalent Ni(5)Ga4Ni8 cuboctahedra; corners with eight Ni(4,4)Ga2Ni8Sn2 cuboctahedra; edges with four equivalent Ni(4)Ga2Ni8Sn2 cuboctahedra; edges with four equivalent Ni(2)Ga4Ni8 cuboctahedra; edges with four equivalent Ni(5)Ga4Ni8 cuboctahedra; edges with four equivalent Ni(1)Ni8Sn4 cuboctahedra; edges with four equivalent Ga(1)Ni12 cuboctahedra; edges with four equivalent Sn(1)Ni12 cuboctahedra;  a faceface with one Ni(5)Ga4Ni8 cuboctahedra; faces with two equivalent Ni(2)Ga4Ni8 cuboctahedra; faces with two equivalent Ni(1)Ni8Sn4 cuboctahedra; faces with two equivalent Ga(1)Ni12 cuboctahedra; faces with two equivalent Sn(1)Ni12 cuboctahedra; and faces with nine Ni(4,4)Ga2Ni8Sn2 cuboctahedra. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to four equivalent Ni(2), four equivalent Ni(4), and four equivalent Ni(5) atoms to form GaNi12 cuboctahedra that share corners with four equivalent Ga(1)Ni12 cuboctahedra, corners with four equivalent Ga(2)Ni12 cuboctahedra, corners with four equivalent Sn(1)Ni12 cuboctahedra, edges with four equivalent Ni(3)Ga4Ni8 cuboctahedra, edges with four equivalent Ni(1)Ni8Sn4 cuboctahedra, edges with eight equivalent Ni(4)Ga2Ni8Sn2 cuboctahedra, edges with eight equivalent Ni(5)Ga4Ni8 cuboctahedra,  a faceface with one Ga(2)Ni12 cuboctahedra,  a faceface with one Sn(1)Ni12 cuboctahedra, faces with four equivalent Ni(4)Ga2Ni8Sn2 cuboctahedra, faces with four equivalent Ni(2)Ga4Ni8 cuboctahedra, faces with four equivalent Ni(5)Ga4Ni8 cuboctahedra, and faces with four equivalent Ga(1)Ni12 cuboctahedra. In the second Ga site, Ga(2) is bonded to four equivalent Ni(3) and eight equivalent Ni(5) atoms to form GaNi12 cuboctahedra that share corners with four equivalent Ga(2)Ni12 cuboctahedra, corners with eight equivalent Ga(1)Ni12 cuboctahedra, edges with eight equivalent Ni(2)Ga4Ni8 cuboctahedra, edges with sixteen equivalent Ni(5)Ga4Ni8 cuboctahedra, faces with two equivalent Ga(1)Ni12 cuboctahedra, faces with four equivalent Ni(3)Ga4Ni8 cuboctahedra, faces with four equivalent Ga(2)Ni12 cuboctahedra, and faces with eight equivalent Ni(5)Ga4Ni8 cuboctahedra. Sn(1) is bonded to four equivalent Ni(1) and eight Ni(4,4) atoms to form SnNi12 cuboctahedra that share corners with four equivalent Sn(1)Ni12 cuboctahedra; corners with eight equivalent Ga(1)Ni12 cuboctahedra; edges with eight equivalent Ni(2)Ga4Ni8 cuboctahedra; edges with sixteen Ni(4,4)Ga2Ni8Sn2 cuboctahedra; faces with two equivalent Ga(1)Ni12 cuboctahedra; faces with four equivalent Ni(1)Ni8Sn4 cuboctahedra; faces with four equivalent Sn(1)Ni12 cuboctahedra; and faces with eight Ni(4,4)Ga2Ni8Sn2 cuboctahedra.
Ni12Ga3Sn is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to eight Ni(4,4) and four equivalent Sn(1) atoms to form NiNi8Sn4 cuboctahedra that share corners with four equivalent Ni(1)Ni8Sn4 cuboctahedra; corners with eight equivalent Ni(2)Ga4Ni8 cuboctahedra; edges with eight equivalent Ga(1)Ni12 cuboctahedra; edges with sixteen Ni(4,4)Ga2Ni8Sn2 cuboctahedra; faces with two equivalent Ni(2)Ga4Ni8 cuboctahedra; faces with four equivalent Ni(1)Ni8Sn4 cuboctahedra; faces with four equivalent Sn(1)Ni12 cuboctahedra; and faces with eight Ni(4,4)Ga2Ni8Sn2 cuboctahedra. All Ni(1)-Ni(4,4) bond lengths are 2.63 Å. All Ni(1)-Sn(1) bond lengths are 2.56 Å. In the second Ni site, Ni(2) is bonded to four equivalent Ni(4), four equivalent Ni(5), and four equivalent Ga(1) atoms to form NiGa4Ni8 cuboctahedra that share corners with four equivalent Ni(2)Ga4Ni8 cuboctahedra, corners with four equivalent Ni(3)Ga4Ni8 cuboctahedra, corners with four equivalent Ni(1)Ni8Sn4 cuboctahedra, edges with four equivalent Ga(2)Ni12 cuboctahedra, edges with four equivalent Sn(1)Ni12 cuboctahedra, edges with eight equivalent Ni(4)Ga2Ni8Sn2 cuboctahedra, edges with eight equivalent Ni(5)Ga4Ni8 cuboctahedra,  a faceface with one Ni(3)Ga4Ni8 cuboctahedra,  a faceface with one Ni(1)Ni8Sn4 cuboctahedra, faces with four equivalent Ni(4)Ga2Ni8Sn2 cuboctahedra, faces with four equivalent Ni(2)Ga4Ni8 cuboctahedra, faces with four equivalent Ni(5)Ga4Ni8 cuboctahedra, and faces with four equivalent Ga(1)Ni12 cuboctahedra. All Ni(2)-Ni(4) bond lengths are 2.51 Å. All Ni(2)-Ni(5) bond lengths are 2.53 Å. All Ni(2)-Ga(1) bond lengths are 2.56 Å. In the third Ni site, Ni(3) is bonded to eight equivalent Ni(5) and four equivalent Ga(2) atoms to form NiGa4Ni8 cuboctahedra that share corners with four equivalent Ni(3)Ga4Ni8 cuboctahedra, corners with eight equivalent Ni(2)Ga4Ni8 cuboctahedra, edges with eight equivalent Ga(1)Ni12 cuboctahedra, edges with sixteen equivalent Ni(5)Ga4Ni8 cuboctahedra, faces with two equivalent Ni(2)Ga4Ni8 cuboctahedra, faces with four equivalent Ni(3)Ga4Ni8 cuboctahedra, faces with four equivalent Ga(2)Ni12 cuboctahedra, and faces with eight equivalent Ni(5)Ga4Ni8 cuboctahedra. All Ni(3)-Ni(5) bond lengths are 2.54 Å. All Ni(3)-Ga(2) bond lengths are 2.56 Å. In the fourth Ni site, Ni(4) is bonded to two equivalent Ni(1), two equivalent Ni(2), four equivalent Ni(4), two equivalent Ga(1), and two equivalent Sn(1) atoms to form NiGa2Ni8Sn2 cuboctahedra that share corners with four equivalent Ni(5)Ga4Ni8 cuboctahedra; corners with eight Ni(4,4)Ga2Ni8Sn2 cuboctahedra; edges with four equivalent Ni(4)Ga2Ni8Sn2 cuboctahedra; edges with four equivalent Ni(2)Ga4Ni8 cuboctahedra; edges with four equivalent Ni(5)Ga4Ni8 cuboctahedra; edges with four equivalent Ni(1)Ni8Sn4 cuboctahedra; edges with four equivalent Ga(1)Ni12 cuboctahedra; edges with four equivalent Sn(1)Ni12 cuboctahedra;  a faceface with one Ni(5)Ga4Ni8 cuboctahedra; faces with two equivalent Ni(2)Ga4Ni8 cuboctahedra; faces with two equivalent Ni(1)Ni8Sn4 cuboctahedra; faces with two equivalent Ga(1)Ni12 cuboctahedra; faces with two equivalent Sn(1)Ni12 cuboctahedra; and faces with nine Ni(4,4)Ga2Ni8Sn2 cuboctahedra. All Ni(4)-Ni(4) bond lengths are 2.56 Å. Both Ni(4)-Ga(1) bond lengths are 2.52 Å. Both Ni(4)-Sn(1) bond lengths are 2.63 Å. In the fifth Ni site, Ni(5) is bonded to two equivalent Ni(2), two equivalent Ni(3), four equivalent Ni(5), two equivalent Ga(1), and two equivalent Ga(2) atoms to form NiGa4Ni8 cuboctahedra that share corners with four equivalent Ni(4)Ga2Ni8Sn2 cuboctahedra, corners with eight equivalent Ni(5)Ga4Ni8 cuboctahedra, edges with four equivalent Ni(4)Ga2Ni8Sn2 cuboctahedra, edges with four equivalent Ni(2)Ga4Ni8 cuboctahedra, edges with four equivalent Ni(3)Ga4Ni8 cuboctahedra, edges with four equivalent Ni(5)Ga4Ni8 cuboctahedra, edges with four equivalent Ga(1)Ni12 cuboctahedra, edges with four equivalent Ga(2)Ni12 cuboctahedra,  a faceface with one Ni(4)Ga2Ni8Sn2 cuboctahedra, faces with two equivalent Ni(2)Ga4Ni8 cuboctahedra, faces with two equivalent Ni(3)Ga4Ni8 cuboctahedra, faces with two equivalent Ga(1)Ni12 cuboctahedra, faces with two equivalent Ga(2)Ni12 cuboctahedra, and faces with nine equivalent Ni(5)Ga4Ni8 cuboctahedra. All Ni(5)-Ni(5) bond lengths are 2.56 Å. Both Ni(5)-Ga(1) bond lengths are 2.52 Å. Both Ni(5)-Ga(2) bond lengths are 2.54 Å. In the sixth Ni site, Ni(4) is bonded to two equivalent Ni(1), two equivalent Ni(2), four equivalent Ni(4), two equivalent Ga(1), and two equivalent Sn(1) atoms to form NiGa2Ni8Sn2 cuboctahedra that share corners with four equivalent Ni(5)Ga4Ni8 cuboctahedra; corners with eight Ni(4,4)Ga2Ni8Sn2 cuboctahedra; edges with four equivalent Ni(4)Ga2Ni8Sn2 cuboctahedra; edges with four equivalent Ni(2)Ga4Ni8 cuboctahedra; edges with four equivalent Ni(5)Ga4Ni8 cuboctahedra; edges with four equivalent Ni(1)Ni8Sn4 cuboctahedra; edges with four equivalent Ga(1)Ni12 cuboctahedra; edges with four equivalent Sn(1)Ni12 cuboctahedra;  a faceface with one Ni(5)Ga4Ni8 cuboctahedra; faces with two equivalent Ni(2)Ga4Ni8 cuboctahedra; faces with two equivalent Ni(1)Ni8Sn4 cuboctahedra; faces with two equivalent Ga(1)Ni12 cuboctahedra; faces with two equivalent Sn(1)Ni12 cuboctahedra; and faces with nine Ni(4,4)Ga2Ni8Sn2 cuboctahedra. Both Ni(4)-Ni(2) bond lengths are 2.51 Å. All Ni(4)-Ni(4) bond lengths are 2.56 Å. Both Ni(4)-Ga(1) bond lengths are 2.52 Å. Both Ni(4)-Sn(1) bond lengths are 2.63 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to four equivalent Ni(2), four equivalent Ni(4), and four equivalent Ni(5) atoms to form GaNi12 cuboctahedra that share corners with four equivalent Ga(1)Ni12 cuboctahedra, corners with four equivalent Ga(2)Ni12 cuboctahedra, corners with four equivalent Sn(1)Ni12 cuboctahedra, edges with four equivalent Ni(3)Ga4Ni8 cuboctahedra, edges with four equivalent Ni(1)Ni8Sn4 cuboctahedra, edges with eight equivalent Ni(4)Ga2Ni8Sn2 cuboctahedra, edges with eight equivalent Ni(5)Ga4Ni8 cuboctahedra,  a faceface with one Ga(2)Ni12 cuboctahedra,  a faceface with one Sn(1)Ni12 cuboctahedra, faces with four equivalent Ni(4)Ga2Ni8Sn2 cuboctahedra, faces with four equivalent Ni(2)Ga4Ni8 cuboctahedra, faces with four equivalent Ni(5)Ga4Ni8 cuboctahedra, and faces with four equivalent Ga(1)Ni12 cuboctahedra. In the second Ga site, Ga(2) is bonded to four equivalent Ni(3) and eight equivalent Ni(5) atoms to form GaNi12 cuboctahedra that share corners with four equivalent Ga(2)Ni12 cuboctahedra, corners with eight equivalent Ga(1)Ni12 cuboctahedra, edges with eight equivalent Ni(2)Ga4Ni8 cuboctahedra, edges with sixteen equivalent Ni(5)Ga4Ni8 cuboctahedra, faces with two equivalent Ga(1)Ni12 cuboctahedra, faces with four equivalent Ni(3)Ga4Ni8 cuboctahedra, faces with four equivalent Ga(2)Ni12 cuboctahedra, and faces with eight equivalent Ni(5)Ga4Ni8 cuboctahedra. Sn(1) is bonded to four equivalent Ni(1) and eight Ni(4,4) atoms to form SnNi12 cuboctahedra that share corners with four equivalent Sn(1)Ni12 cuboctahedra; corners with eight equivalent Ga(1)Ni12 cuboctahedra; edges with eight equivalent Ni(2)Ga4Ni8 cuboctahedra; edges with sixteen Ni(4,4)Ga2Ni8Sn2 cuboctahedra; faces with two equivalent Ga(1)Ni12 cuboctahedra; faces with four equivalent Ni(1)Ni8Sn4 cuboctahedra; faces with four equivalent Sn(1)Ni12 cuboctahedra; and faces with eight Ni(4,4)Ga2Ni8Sn2 cuboctahedra.