Zr(FeGa)6 crystallizes in the orthorhombic Immm space group. Zr(1) is bonded to four equivalent Fe(1), eight equivalent Fe(2), two equivalent Ga(1), two equivalent Ga(2), and four equivalent Ga(3) atoms to form distorted ZrGa8Fe12 hexagonal bipyramids that share corners with eight equivalent Zr(1)Ga8Fe12 hexagonal bipyramids, faces with eight equivalent Fe(1)Zr2Ga6Fe4 cuboctahedra, faces with sixteen equivalent Fe(2)Zr2Ga6Fe4 cuboctahedra, and faces with two equivalent Zr(1)Ga8Fe12 hexagonal bipyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Zr(1), four equivalent Fe(2), two equivalent Ga(1), two equivalent Ga(2), and two equivalent Ga(3) atoms to form distorted FeZr2Ga6Fe4 cuboctahedra that share corners with six equivalent Fe(1)Zr2Ga6Fe4 cuboctahedra, corners with eight equivalent Fe(2)Zr2Ga6Fe4 cuboctahedra, edges with three equivalent Fe(1)Zr2Ga6Fe4 cuboctahedra, edges with four equivalent Fe(2)Zr2Ga6Fe4 cuboctahedra,  a faceface with one Fe(1)Zr2Ga6Fe4 cuboctahedra, faces with eight equivalent Fe(2)Zr2Ga6Fe4 cuboctahedra, and faces with four equivalent Zr(1)Ga8Fe12 hexagonal bipyramids. In the second Fe site, Fe(2) is bonded to two equivalent Zr(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Ga(1), two equivalent Ga(2), and two equivalent Ga(3) atoms to form distorted FeZr2Ga6Fe4 cuboctahedra that share corners with four equivalent Fe(1)Zr2Ga6Fe4 cuboctahedra, corners with ten equivalent Fe(2)Zr2Ga6Fe4 cuboctahedra, edges with two equivalent Fe(1)Zr2Ga6Fe4 cuboctahedra, edges with four equivalent Fe(2)Zr2Ga6Fe4 cuboctahedra, faces with four equivalent Fe(1)Zr2Ga6Fe4 cuboctahedra, faces with six equivalent Fe(2)Zr2Ga6Fe4 cuboctahedra, and faces with four equivalent Zr(1)Ga8Fe12 hexagonal bipyramids. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 8-coordinate geometry to one Zr(1), two equivalent Fe(1), four equivalent Fe(2), and one Ga(1) atom. In the second Ga site, Ga(2) is bonded in a 10-coordinate geometry to one Zr(1), two equivalent Fe(1), four equivalent Fe(2), one Ga(2), and two equivalent Ga(3) atoms. In the third Ga site, Ga(3) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Fe(1), four equivalent Fe(2), and two equivalent Ga(2) atoms.
Zr(FeGa)6 crystallizes in the orthorhombic Immm space group. Zr(1) is bonded to four equivalent Fe(1), eight equivalent Fe(2), two equivalent Ga(1), two equivalent Ga(2), and four equivalent Ga(3) atoms to form distorted ZrGa8Fe12 hexagonal bipyramids that share corners with eight equivalent Zr(1)Ga8Fe12 hexagonal bipyramids, faces with eight equivalent Fe(1)Zr2Ga6Fe4 cuboctahedra, faces with sixteen equivalent Fe(2)Zr2Ga6Fe4 cuboctahedra, and faces with two equivalent Zr(1)Ga8Fe12 hexagonal bipyramids. All Zr(1)-Fe(1) bond lengths are 3.24 Å. All Zr(1)-Fe(2) bond lengths are 3.26 Å. Both Zr(1)-Ga(1) bond lengths are 2.79 Å. Both Zr(1)-Ga(2) bond lengths are 2.93 Å. All Zr(1)-Ga(3) bond lengths are 2.91 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Zr(1), four equivalent Fe(2), two equivalent Ga(1), two equivalent Ga(2), and two equivalent Ga(3) atoms to form distorted FeZr2Ga6Fe4 cuboctahedra that share corners with six equivalent Fe(1)Zr2Ga6Fe4 cuboctahedra, corners with eight equivalent Fe(2)Zr2Ga6Fe4 cuboctahedra, edges with three equivalent Fe(1)Zr2Ga6Fe4 cuboctahedra, edges with four equivalent Fe(2)Zr2Ga6Fe4 cuboctahedra,  a faceface with one Fe(1)Zr2Ga6Fe4 cuboctahedra, faces with eight equivalent Fe(2)Zr2Ga6Fe4 cuboctahedra, and faces with four equivalent Zr(1)Ga8Fe12 hexagonal bipyramids. All Fe(1)-Fe(2) bond lengths are 2.49 Å. Both Fe(1)-Ga(1) bond lengths are 2.60 Å. Both Fe(1)-Ga(2) bond lengths are 2.55 Å. Both Fe(1)-Ga(3) bond lengths are 2.55 Å. In the second Fe site, Fe(2) is bonded to two equivalent Zr(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Ga(1), two equivalent Ga(2), and two equivalent Ga(3) atoms to form distorted FeZr2Ga6Fe4 cuboctahedra that share corners with four equivalent Fe(1)Zr2Ga6Fe4 cuboctahedra, corners with ten equivalent Fe(2)Zr2Ga6Fe4 cuboctahedra, edges with two equivalent Fe(1)Zr2Ga6Fe4 cuboctahedra, edges with four equivalent Fe(2)Zr2Ga6Fe4 cuboctahedra, faces with four equivalent Fe(1)Zr2Ga6Fe4 cuboctahedra, faces with six equivalent Fe(2)Zr2Ga6Fe4 cuboctahedra, and faces with four equivalent Zr(1)Ga8Fe12 hexagonal bipyramids. Both Fe(2)-Fe(2) bond lengths are 2.50 Å. Both Fe(2)-Ga(1) bond lengths are 2.58 Å. Both Fe(2)-Ga(2) bond lengths are 2.57 Å. Both Fe(2)-Ga(3) bond lengths are 2.53 Å. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 8-coordinate geometry to one Zr(1), two equivalent Fe(1), four equivalent Fe(2), and one Ga(1) atom. The Ga(1)-Ga(1) bond length is 2.84 Å. In the second Ga site, Ga(2) is bonded in a 10-coordinate geometry to one Zr(1), two equivalent Fe(1), four equivalent Fe(2), one Ga(2), and two equivalent Ga(3) atoms. The Ga(2)-Ga(2) bond length is 2.74 Å. Both Ga(2)-Ga(3) bond lengths are 2.88 Å. In the third Ga site, Ga(3) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Fe(1), four equivalent Fe(2), and two equivalent Ga(2) atoms.