The compound described by Zr3NbAl12 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4mm space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to four equivalent Al(1), four equivalent Al(6), and four equivalent Al(8) atoms to form ZrAl12 cuboctahedra that share corners with four equivalent Zr(1)Al12 cuboctahedra, corners with four equivalent Zr(2)Al12 cuboctahedra, corners with four equivalent Al(4)Zr4Al8 cuboctahedra, edges with four equivalent Zr(3)Al12 cuboctahedra, edges with eight equivalent Al(1)Zr4Al8 cuboctahedra, edges with eight equivalent Al(8)Zr4Al8 cuboctahedra,  a faceface with one Zr(2)Al12 cuboctahedra,  a faceface with one Al(4)Zr4Al8 cuboctahedra, faces with four equivalent Zr(1)Al12 cuboctahedra, faces with four equivalent Al(1)Zr4Al8 cuboctahedra, faces with four equivalent Al(6)Zr4Al8 cuboctahedra, and faces with four equivalent Al(8)Zr4Al8 cuboctahedra. In the second Zr site, Zr(2) is bonded to four equivalent Al(1), four equivalent Al(3), and four equivalent Al(7) atoms to form ZrAl12 cuboctahedra that share corners with four equivalent Zr(1)Al12 cuboctahedra, corners with four equivalent Zr(2)Al12 cuboctahedra, corners with four equivalent Al(5)Nb4Al8 cuboctahedra, edges with four equivalent Nb(1)Al12 cuboctahedra, edges with four equivalent Al(6)Zr4Al8 cuboctahedra, edges with eight equivalent Al(7)Zr2Nb2Al8 cuboctahedra, edges with eight equivalent Al(1)Zr4Al8 cuboctahedra,  a faceface with one Zr(1)Al12 cuboctahedra,  a faceface with one Al(5)Nb4Al8 cuboctahedra, faces with four equivalent Zr(2)Al12 cuboctahedra, faces with four equivalent Al(7)Zr2Nb2Al8 cuboctahedra, and faces with four equivalent Al(1)Zr4Al8 cuboctahedra. In the third Zr site, Zr(3) is bonded to four equivalent Al(2), four equivalent Al(4), and four equivalent Al(8) atoms to form ZrAl12 cuboctahedra that share corners with four equivalent Zr(3)Al12 cuboctahedra, corners with four equivalent Nb(1)Al12 cuboctahedra, corners with four equivalent Al(6)Zr4Al8 cuboctahedra, edges with four equivalent Zr(1)Al12 cuboctahedra, edges with four equivalent Al(5)Nb4Al8 cuboctahedra, edges with eight equivalent Al(2)Zr2Nb2Al8 cuboctahedra, edges with eight equivalent Al(8)Zr4Al8 cuboctahedra,  a faceface with one Nb(1)Al12 cuboctahedra,  a faceface with one Al(6)Zr4Al8 cuboctahedra, faces with four equivalent Zr(3)Al12 cuboctahedra, faces with four equivalent Al(2)Zr2Nb2Al8 cuboctahedra, faces with four equivalent Al(4)Zr4Al8 cuboctahedra, and faces with four equivalent Al(8)Zr4Al8 cuboctahedra. Nb(1) is bonded to four equivalent Al(2), four equivalent Al(5), and four equivalent Al(7) atoms to form NbAl12 cuboctahedra that share corners with four equivalent Zr(3)Al12 cuboctahedra, corners with four equivalent Nb(1)Al12 cuboctahedra, edges with four equivalent Zr(2)Al12 cuboctahedra, edges with four equivalent Al(4)Zr4Al8 cuboctahedra, edges with eight equivalent Al(2)Zr2Nb2Al8 cuboctahedra, edges with eight equivalent Al(7)Zr2Nb2Al8 cuboctahedra,  a faceface with one Zr(3)Al12 cuboctahedra, faces with four equivalent Nb(1)Al12 cuboctahedra, faces with four equivalent Al(5)Nb4Al8 cuboctahedra, faces with four equivalent Al(2)Zr2Nb2Al8 cuboctahedra, and faces with four equivalent Al(7)Zr2Nb2Al8 cuboctahedra. There are eight inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent Zr(1), two equivalent Zr(2), two equivalent Al(3), two equivalent Al(6), and four equivalent Al(1) atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent Al(7)Zr2Nb2Al8 cuboctahedra, corners with four equivalent Al(1)Zr4Al8 cuboctahedra, corners with four equivalent Al(8)Zr4Al8 cuboctahedra, edges with four equivalent Zr(1)Al12 cuboctahedra, edges with four equivalent Zr(2)Al12 cuboctahedra, edges with four equivalent Al(7)Zr2Nb2Al8 cuboctahedra, edges with four equivalent Al(6)Zr4Al8 cuboctahedra, edges with four equivalent Al(8)Zr4Al8 cuboctahedra,  a faceface with one Al(7)Zr2Nb2Al8 cuboctahedra,  a faceface with one Al(8)Zr4Al8 cuboctahedra, faces with two equivalent Zr(1)Al12 cuboctahedra, faces with two equivalent Zr(2)Al12 cuboctahedra, faces with two equivalent Al(6)Zr4Al8 cuboctahedra, and faces with eight equivalent Al(1)Zr4Al8 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Zr(3), two equivalent Nb(1), two equivalent Al(4), two equivalent Al(5), and four equivalent Al(2) atoms to form distorted AlZr2Nb2Al8 cuboctahedra that share corners with four equivalent Al(2)Zr2Nb2Al8 cuboctahedra, corners with four equivalent Al(7)Zr2Nb2Al8 cuboctahedra, corners with four equivalent Al(8)Zr4Al8 cuboctahedra, edges with four equivalent Zr(3)Al12 cuboctahedra, edges with four equivalent Nb(1)Al12 cuboctahedra, edges with four equivalent Al(5)Nb4Al8 cuboctahedra, edges with four equivalent Al(7)Zr2Nb2Al8 cuboctahedra, edges with four equivalent Al(4)Zr4Al8 cuboctahedra, edges with four equivalent Al(8)Zr4Al8 cuboctahedra,  a faceface with one Al(7)Zr2Nb2Al8 cuboctahedra,  a faceface with one Al(8)Zr4Al8 cuboctahedra, faces with two equivalent Zr(3)Al12 cuboctahedra, faces with two equivalent Nb(1)Al12 cuboctahedra, faces with two equivalent Al(5)Nb4Al8 cuboctahedra, faces with two equivalent Al(4)Zr4Al8 cuboctahedra, and faces with eight equivalent Al(2)Zr2Nb2Al8 cuboctahedra. In the third Al site, Al(3) is bonded in a distorted rectangular see-saw-like geometry to four equivalent Zr(2), four equivalent Al(1), and four equivalent Al(7) atoms. In the fourth Al site, Al(4) is bonded to four equivalent Zr(3), four equivalent Al(2), and four equivalent Al(8) atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent Zr(1)Al12 cuboctahedra, corners with four equivalent Al(5)Nb4Al8 cuboctahedra, corners with four equivalent Al(4)Zr4Al8 cuboctahedra, edges with four equivalent Nb(1)Al12 cuboctahedra, edges with four equivalent Al(6)Zr4Al8 cuboctahedra, edges with eight equivalent Al(2)Zr2Nb2Al8 cuboctahedra, edges with eight equivalent Al(8)Zr4Al8 cuboctahedra,  a faceface with one Zr(1)Al12 cuboctahedra,  a faceface with one Al(5)Nb4Al8 cuboctahedra, faces with four equivalent Zr(3)Al12 cuboctahedra, faces with four equivalent Al(2)Zr2Nb2Al8 cuboctahedra, faces with four equivalent Al(4)Zr4Al8 cuboctahedra, and faces with four equivalent Al(8)Zr4Al8 cuboctahedra. In the fifth Al site, Al(5) is bonded to four equivalent Nb(1), four equivalent Al(2), and four equivalent Al(7) atoms to form AlNb4Al8 cuboctahedra that share corners with four equivalent Zr(2)Al12 cuboctahedra, corners with four equivalent Al(5)Nb4Al8 cuboctahedra, corners with four equivalent Al(4)Zr4Al8 cuboctahedra, edges with four equivalent Zr(3)Al12 cuboctahedra, edges with eight equivalent Al(2)Zr2Nb2Al8 cuboctahedra, edges with eight equivalent Al(7)Zr2Nb2Al8 cuboctahedra,  a faceface with one Zr(2)Al12 cuboctahedra,  a faceface with one Al(4)Zr4Al8 cuboctahedra, faces with four equivalent Nb(1)Al12 cuboctahedra, faces with four equivalent Al(5)Nb4Al8 cuboctahedra, faces with four equivalent Al(2)Zr2Nb2Al8 cuboctahedra, and faces with four equivalent Al(7)Zr2Nb2Al8 cuboctahedra. In the sixth Al site, Al(6) is bonded to four equivalent Zr(1), four equivalent Al(1), and four equivalent Al(8) atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent Zr(3)Al12 cuboctahedra, corners with four equivalent Al(6)Zr4Al8 cuboctahedra, edges with four equivalent Zr(2)Al12 cuboctahedra, edges with four equivalent Al(4)Zr4Al8 cuboctahedra, edges with eight equivalent Al(1)Zr4Al8 cuboctahedra, edges with eight equivalent Al(8)Zr4Al8 cuboctahedra,  a faceface with one Zr(3)Al12 cuboctahedra, faces with four equivalent Zr(1)Al12 cuboctahedra, faces with four equivalent Al(1)Zr4Al8 cuboctahedra, faces with four equivalent Al(6)Zr4Al8 cuboctahedra, and faces with four equivalent Al(8)Zr4Al8 cuboctahedra. In the seventh Al site, Al(7) is bonded to two equivalent Zr(2), two equivalent Nb(1), two equivalent Al(3), two equivalent Al(5), and four equivalent Al(7) atoms to form AlZr2Nb2Al8 cuboctahedra that share corners with four equivalent Al(2)Zr2Nb2Al8 cuboctahedra, corners with four equivalent Al(7)Zr2Nb2Al8 cuboctahedra, corners with four equivalent Al(1)Zr4Al8 cuboctahedra, edges with four equivalent Zr(2)Al12 cuboctahedra, edges with four equivalent Nb(1)Al12 cuboctahedra, edges with four equivalent Al(5)Nb4Al8 cuboctahedra, edges with four equivalent Al(2)Zr2Nb2Al8 cuboctahedra, edges with four equivalent Al(1)Zr4Al8 cuboctahedra,  a faceface with one Al(2)Zr2Nb2Al8 cuboctahedra,  a faceface with one Al(1)Zr4Al8 cuboctahedra, faces with two equivalent Zr(2)Al12 cuboctahedra, faces with two equivalent Nb(1)Al12 cuboctahedra, faces with two equivalent Al(5)Nb4Al8 cuboctahedra, and faces with eight equivalent Al(7)Zr2Nb2Al8 cuboctahedra. In the eighth Al site, Al(8) is bonded to two equivalent Zr(1), two equivalent Zr(3), two equivalent Al(4), two equivalent Al(6), and four equivalent Al(8) atoms to form AlZr4Al8 cuboctahedra that share corners with four equivalent Al(2)Zr2Nb2Al8 cuboctahedra, corners with four equivalent Al(1)Zr4Al8 cuboctahedra, corners with four equivalent Al(8)Zr4Al8 cuboctahedra, edges with four equivalent Zr(1)Al12 cuboctahedra, edges with four equivalent Zr(3)Al12 cuboctahedra, edges with four equivalent Al(2)Zr2Nb2Al8 cuboctahedra, edges with four equivalent Al(1)Zr4Al8 cuboctahedra, edges with four equivalent Al(4)Zr4Al8 cuboctahedra, edges with four equivalent Al(6)Zr4Al8 cuboctahedra,  a faceface with one Al(2)Zr2Nb2Al8 cuboctahedra,  a faceface with one Al(1)Zr4Al8 cuboctahedra, faces with two equivalent Zr(1)Al12 cuboctahedra, faces with two equivalent Zr(3)Al12 cuboctahedra, faces with two equivalent Al(4)Zr4Al8 cuboctahedra, faces with two equivalent Al(6)Zr4Al8 cuboctahedra, and faces with eight equivalent Al(8)Zr4Al8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3NbAl12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.981
_cell_length_b   3.981
_cell_length_c   17.193
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   272.546
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Zr  Zr0  1  0.000  0.000  0.881  1.0
  Zr  Zr1  1  0.000  0.000  0.123  1.0
  Zr  Zr2  1  0.500  0.500  0.616  1.0
  Nb  Nb3  1  0.500  0.500  0.381  1.0
  Al  Al4  1  0.500  0.000  0.001  1.0
  Al  Al5  1  0.000  0.500  0.497  1.0
  Al  Al6  1  0.000  0.500  0.001  1.0
  Al  Al7  1  0.500  0.000  0.497  1.0
  Al  Al8  1  0.500  0.500  0.124  1.0
  Al  Al9  1  0.000  0.000  0.624  1.0
  Al  Al10  1  0.000  0.000  0.374  1.0
  Al  Al11  1  0.500  0.500  0.875  1.0
  Al  Al12  1  0.000  0.500  0.254  1.0
  Al  Al13  1  0.500  0.000  0.749  1.0
  Al  Al14  1  0.500  0.000  0.254  1.0
  Al  Al15  1  0.000  0.500  0.749  1.0
[/CIF]
.
The compound described by Zr3NbAl12 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4mm space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to four equivalent Al(1), four equivalent Al(6), and four equivalent Al(8) atoms to form ZrAl12 cuboctahedra that share corners with four equivalent Zr(1)Al12 cuboctahedra, corners with four equivalent Zr(2)Al12 cuboctahedra, corners with four equivalent Al(4)Zr4Al8 cuboctahedra, edges with four equivalent Zr(3)Al12 cuboctahedra, edges with eight equivalent Al(1)Zr4Al8 cuboctahedra, edges with eight equivalent Al(8)Zr4Al8 cuboctahedra,  a faceface with one Zr(2)Al12 cuboctahedra,  a faceface with one Al(4)Zr4Al8 cuboctahedra, faces with four equivalent Zr(1)Al12 cuboctahedra, faces with four equivalent Al(1)Zr4Al8 cuboctahedra, faces with four equivalent Al(6)Zr4Al8 cuboctahedra, and faces with four equivalent Al(8)Zr4Al8 cuboctahedra. In the second Zr site, Zr(2) is bonded to four equivalent Al(1), four equivalent Al(3), and four equivalent Al(7) atoms to form ZrAl12 cuboctahedra that share corners with four equivalent Zr(1)Al12 cuboctahedra, corners with four equivalent Zr(2)Al12 cuboctahedra, corners with four equivalent Al(5)Nb4Al8 cuboctahedra, edges with four equivalent Nb(1)Al12 cuboctahedra, edges with four equivalent Al(6)Zr4Al8 cuboctahedra, edges with eight equivalent Al(7)Zr2Nb2Al8 cuboctahedra, edges with eight equivalent Al(1)Zr4Al8 cuboctahedra,  a faceface with one Zr(1)Al12 cuboctahedra,  a faceface with one Al(5)Nb4Al8 cuboctahedra, faces with four equivalent Zr(2)Al12 cuboctahedra, faces with four equivalent Al(7)Zr2Nb2Al8 cuboctahedra, and faces with four equivalent Al(1)Zr4Al8 cuboctahedra. In the third Zr site, Zr(3) is bonded to four equivalent Al(2), four equivalent Al(4), and four equivalent Al(8) atoms to form ZrAl12 cuboctahedra that share corners with four equivalent Zr(3)Al12 cuboctahedra, corners with four equivalent Nb(1)Al12 cuboctahedra, corners with four equivalent Al(6)Zr4Al8 cuboctahedra, edges with four equivalent Zr(1)Al12 cuboctahedra, edges with four equivalent Al(5)Nb4Al8 cuboctahedra, edges with eight equivalent Al(2)Zr2Nb2Al8 cuboctahedra, edges with eight equivalent Al(8)Zr4Al8 cuboctahedra,  a faceface with one Nb(1)Al12 cuboctahedra,  a faceface with one Al(6)Zr4Al8 cuboctahedra, faces with four equivalent Zr(3)Al12 cuboctahedra, faces with four equivalent Al(2)Zr2Nb2Al8 cuboctahedra, faces with four equivalent Al(4)Zr4Al8 cuboctahedra, and faces with four equivalent Al(8)Zr4Al8 cuboctahedra. Nb(1) is bonded to four equivalent Al(2), four equivalent Al(5), and four equivalent Al(7) atoms to form NbAl12 cuboctahedra that share corners with four equivalent Zr(3)Al12 cuboctahedra, corners with four equivalent Nb(1)Al12 cuboctahedra, edges with four equivalent Zr(2)Al12 cuboctahedra, edges with four equivalent Al(4)Zr4Al8 cuboctahedra, edges with eight equivalent Al(2)Zr2Nb2Al8 cuboctahedra, edges with eight equivalent Al(7)Zr2Nb2Al8 cuboctahedra,  a faceface with one Zr(3)Al12 cuboctahedra, faces with four equivalent Nb(1)Al12 cuboctahedra, faces with four equivalent Al(5)Nb4Al8 cuboctahedra, faces with four equivalent Al(2)Zr2Nb2Al8 cuboctahedra, and faces with four equivalent Al(7)Zr2Nb2Al8 cuboctahedra. There are eight inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent Zr(1), two equivalent Zr(2), two equivalent Al(3), two equivalent Al(6), and four equivalent Al(1) atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent Al(7)Zr2Nb2Al8 cuboctahedra, corners with four equivalent Al(1)Zr4Al8 cuboctahedra, corners with four equivalent Al(8)Zr4Al8 cuboctahedra, edges with four equivalent Zr(1)Al12 cuboctahedra, edges with four equivalent Zr(2)Al12 cuboctahedra, edges with four equivalent Al(7)Zr2Nb2Al8 cuboctahedra, edges with four equivalent Al(6)Zr4Al8 cuboctahedra, edges with four equivalent Al(8)Zr4Al8 cuboctahedra,  a faceface with one Al(7)Zr2Nb2Al8 cuboctahedra,  a faceface with one Al(8)Zr4Al8 cuboctahedra, faces with two equivalent Zr(1)Al12 cuboctahedra, faces with two equivalent Zr(2)Al12 cuboctahedra, faces with two equivalent Al(6)Zr4Al8 cuboctahedra, and faces with eight equivalent Al(1)Zr4Al8 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Zr(3), two equivalent Nb(1), two equivalent Al(4), two equivalent Al(5), and four equivalent Al(2) atoms to form distorted AlZr2Nb2Al8 cuboctahedra that share corners with four equivalent Al(2)Zr2Nb2Al8 cuboctahedra, corners with four equivalent Al(7)Zr2Nb2Al8 cuboctahedra, corners with four equivalent Al(8)Zr4Al8 cuboctahedra, edges with four equivalent Zr(3)Al12 cuboctahedra, edges with four equivalent Nb(1)Al12 cuboctahedra, edges with four equivalent Al(5)Nb4Al8 cuboctahedra, edges with four equivalent Al(7)Zr2Nb2Al8 cuboctahedra, edges with four equivalent Al(4)Zr4Al8 cuboctahedra, edges with four equivalent Al(8)Zr4Al8 cuboctahedra,  a faceface with one Al(7)Zr2Nb2Al8 cuboctahedra,  a faceface with one Al(8)Zr4Al8 cuboctahedra, faces with two equivalent Zr(3)Al12 cuboctahedra, faces with two equivalent Nb(1)Al12 cuboctahedra, faces with two equivalent Al(5)Nb4Al8 cuboctahedra, faces with two equivalent Al(4)Zr4Al8 cuboctahedra, and faces with eight equivalent Al(2)Zr2Nb2Al8 cuboctahedra. In the third Al site, Al(3) is bonded in a distorted rectangular see-saw-like geometry to four equivalent Zr(2), four equivalent Al(1), and four equivalent Al(7) atoms. In the fourth Al site, Al(4) is bonded to four equivalent Zr(3), four equivalent Al(2), and four equivalent Al(8) atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent Zr(1)Al12 cuboctahedra, corners with four equivalent Al(5)Nb4Al8 cuboctahedra, corners with four equivalent Al(4)Zr4Al8 cuboctahedra, edges with four equivalent Nb(1)Al12 cuboctahedra, edges with four equivalent Al(6)Zr4Al8 cuboctahedra, edges with eight equivalent Al(2)Zr2Nb2Al8 cuboctahedra, edges with eight equivalent Al(8)Zr4Al8 cuboctahedra,  a faceface with one Zr(1)Al12 cuboctahedra,  a faceface with one Al(5)Nb4Al8 cuboctahedra, faces with four equivalent Zr(3)Al12 cuboctahedra, faces with four equivalent Al(2)Zr2Nb2Al8 cuboctahedra, faces with four equivalent Al(4)Zr4Al8 cuboctahedra, and faces with four equivalent Al(8)Zr4Al8 cuboctahedra. In the fifth Al site, Al(5) is bonded to four equivalent Nb(1), four equivalent Al(2), and four equivalent Al(7) atoms to form AlNb4Al8 cuboctahedra that share corners with four equivalent Zr(2)Al12 cuboctahedra, corners with four equivalent Al(5)Nb4Al8 cuboctahedra, corners with four equivalent Al(4)Zr4Al8 cuboctahedra, edges with four equivalent Zr(3)Al12 cuboctahedra, edges with eight equivalent Al(2)Zr2Nb2Al8 cuboctahedra, edges with eight equivalent Al(7)Zr2Nb2Al8 cuboctahedra,  a faceface with one Zr(2)Al12 cuboctahedra,  a faceface with one Al(4)Zr4Al8 cuboctahedra, faces with four equivalent Nb(1)Al12 cuboctahedra, faces with four equivalent Al(5)Nb4Al8 cuboctahedra, faces with four equivalent Al(2)Zr2Nb2Al8 cuboctahedra, and faces with four equivalent Al(7)Zr2Nb2Al8 cuboctahedra. In the sixth Al site, Al(6) is bonded to four equivalent Zr(1), four equivalent Al(1), and four equivalent Al(8) atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent Zr(3)Al12 cuboctahedra, corners with four equivalent Al(6)Zr4Al8 cuboctahedra, edges with four equivalent Zr(2)Al12 cuboctahedra, edges with four equivalent Al(4)Zr4Al8 cuboctahedra, edges with eight equivalent Al(1)Zr4Al8 cuboctahedra, edges with eight equivalent Al(8)Zr4Al8 cuboctahedra,  a faceface with one Zr(3)Al12 cuboctahedra, faces with four equivalent Zr(1)Al12 cuboctahedra, faces with four equivalent Al(1)Zr4Al8 cuboctahedra, faces with four equivalent Al(6)Zr4Al8 cuboctahedra, and faces with four equivalent Al(8)Zr4Al8 cuboctahedra. In the seventh Al site, Al(7) is bonded to two equivalent Zr(2), two equivalent Nb(1), two equivalent Al(3), two equivalent Al(5), and four equivalent Al(7) atoms to form AlZr2Nb2Al8 cuboctahedra that share corners with four equivalent Al(2)Zr2Nb2Al8 cuboctahedra, corners with four equivalent Al(7)Zr2Nb2Al8 cuboctahedra, corners with four equivalent Al(1)Zr4Al8 cuboctahedra, edges with four equivalent Zr(2)Al12 cuboctahedra, edges with four equivalent Nb(1)Al12 cuboctahedra, edges with four equivalent Al(5)Nb4Al8 cuboctahedra, edges with four equivalent Al(2)Zr2Nb2Al8 cuboctahedra, edges with four equivalent Al(1)Zr4Al8 cuboctahedra,  a faceface with one Al(2)Zr2Nb2Al8 cuboctahedra,  a faceface with one Al(1)Zr4Al8 cuboctahedra, faces with two equivalent Zr(2)Al12 cuboctahedra, faces with two equivalent Nb(1)Al12 cuboctahedra, faces with two equivalent Al(5)Nb4Al8 cuboctahedra, and faces with eight equivalent Al(7)Zr2Nb2Al8 cuboctahedra. In the eighth Al site, Al(8) is bonded to two equivalent Zr(1), two equivalent Zr(3), two equivalent Al(4), two equivalent Al(6), and four equivalent Al(8) atoms to form AlZr4Al8 cuboctahedra that share corners with four equivalent Al(2)Zr2Nb2Al8 cuboctahedra, corners with four equivalent Al(1)Zr4Al8 cuboctahedra, corners with four equivalent Al(8)Zr4Al8 cuboctahedra, edges with four equivalent Zr(1)Al12 cuboctahedra, edges with four equivalent Zr(3)Al12 cuboctahedra, edges with four equivalent Al(2)Zr2Nb2Al8 cuboctahedra, edges with four equivalent Al(1)Zr4Al8 cuboctahedra, edges with four equivalent Al(4)Zr4Al8 cuboctahedra, edges with four equivalent Al(6)Zr4Al8 cuboctahedra,  a faceface with one Al(2)Zr2Nb2Al8 cuboctahedra,  a faceface with one Al(1)Zr4Al8 cuboctahedra, faces with two equivalent Zr(1)Al12 cuboctahedra, faces with two equivalent Zr(3)Al12 cuboctahedra, faces with two equivalent Al(4)Zr4Al8 cuboctahedra, faces with two equivalent Al(6)Zr4Al8 cuboctahedra, and faces with eight equivalent Al(8)Zr4Al8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3NbAl12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.981
_cell_length_b   3.981
_cell_length_c   17.193
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   272.546
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Zr  Zr0  1  0.000  0.000  0.881  1.0
  Zr  Zr1  1  0.000  0.000  0.123  1.0
  Zr  Zr2  1  0.500  0.500  0.616  1.0
  Nb  Nb3  1  0.500  0.500  0.381  1.0
  Al  Al4  1  0.500  0.000  0.001  1.0
  Al  Al5  1  0.000  0.500  0.497  1.0
  Al  Al6  1  0.000  0.500  0.001  1.0
  Al  Al7  1  0.500  0.000  0.497  1.0
  Al  Al8  1  0.500  0.500  0.124  1.0
  Al  Al9  1  0.000  0.000  0.624  1.0
  Al  Al10  1  0.000  0.000  0.374  1.0
  Al  Al11  1  0.500  0.500  0.875  1.0
  Al  Al12  1  0.000  0.500  0.254  1.0
  Al  Al13  1  0.500  0.000  0.749  1.0
  Al  Al14  1  0.500  0.000  0.254  1.0
  Al  Al15  1  0.000  0.500  0.749  1.0
[/CIF]
.