The crystal structure described by ZrNbAl6 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. Zr(1) is bonded to four equivalent Al(2) and eight equivalent Al(3) atoms to form ZrAl12 cuboctahedra that share corners with four equivalent Zr(1)Al12 cuboctahedra, corners with eight equivalent Al(1)Nb4Al8 cuboctahedra, edges with eight equivalent Nb(1)Al12 cuboctahedra, edges with sixteen equivalent Al(3)Zr2Nb2Al8 cuboctahedra, faces with two equivalent Al(1)Nb4Al8 cuboctahedra, faces with four equivalent Zr(1)Al12 cuboctahedra, and faces with eight equivalent Al(3)Zr2Nb2Al8 cuboctahedra. Nb(1) is bonded to four equivalent Al(1) and eight equivalent Al(3) atoms to form NbAl12 cuboctahedra that share corners with four equivalent Nb(1)Al12 cuboctahedra, edges with eight equivalent Zr(1)Al12 cuboctahedra, edges with sixteen equivalent Al(3)Zr2Nb2Al8 cuboctahedra, faces with four equivalent Nb(1)Al12 cuboctahedra, faces with four equivalent Al(1)Nb4Al8 cuboctahedra, and faces with eight equivalent Al(3)Zr2Nb2Al8 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Nb(1) and eight equivalent Al(3) atoms to form AlNb4Al8 cuboctahedra that share corners with four equivalent Al(1)Nb4Al8 cuboctahedra, corners with eight equivalent Zr(1)Al12 cuboctahedra, edges with sixteen equivalent Al(3)Zr2Nb2Al8 cuboctahedra, faces with two equivalent Zr(1)Al12 cuboctahedra, faces with four equivalent Nb(1)Al12 cuboctahedra, faces with four equivalent Al(1)Nb4Al8 cuboctahedra, and faces with eight equivalent Al(3)Zr2Nb2Al8 cuboctahedra. In the second Al site, Al(2) is bonded in a distorted square co-planar geometry to four equivalent Zr(1) and eight equivalent Al(3) atoms. In the third Al site, Al(3) is bonded to two equivalent Zr(1), two equivalent Nb(1), two equivalent Al(1), two equivalent Al(2), and four equivalent Al(3) atoms to form AlZr2Nb2Al8 cuboctahedra that share corners with twelve equivalent Al(3)Zr2Nb2Al8 cuboctahedra, edges with four equivalent Zr(1)Al12 cuboctahedra, edges with four equivalent Nb(1)Al12 cuboctahedra, edges with four equivalent Al(1)Nb4Al8 cuboctahedra, edges with eight equivalent Al(3)Zr2Nb2Al8 cuboctahedra, faces with two equivalent Zr(1)Al12 cuboctahedra, faces with two equivalent Nb(1)Al12 cuboctahedra, faces with two equivalent Al(1)Nb4Al8 cuboctahedra, and faces with ten equivalent Al(3)Zr2Nb2Al8 cuboctahedra. is represented by the CIF file [CIF]
data_ZrNbAl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.883
_cell_length_b   3.883
_cell_length_c   8.801
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   132.693
_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  0.500  0.500  0.500  1.0
  Nb  Nb1  1  0.000  0.000  0.000  1.0
  Al  Al2  1  0.500  0.500  0.000  1.0
  Al  Al3  1  0.000  0.000  0.500  1.0
  Al  Al4  1  0.000  0.500  0.244  1.0
  Al  Al5  1  0.500  0.000  0.756  1.0
  Al  Al6  1  0.500  0.000  0.244  1.0
  Al  Al7  1  0.000  0.500  0.756  1.0
[/CIF]
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The crystal structure described by ZrNbAl6 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. Zr(1) is bonded to four equivalent Al(2) and eight equivalent Al(3) atoms to form ZrAl12 cuboctahedra that share corners with four equivalent Zr(1)Al12 cuboctahedra, corners with eight equivalent Al(1)Nb4Al8 cuboctahedra, edges with eight equivalent Nb(1)Al12 cuboctahedra, edges with sixteen equivalent Al(3)Zr2Nb2Al8 cuboctahedra, faces with two equivalent Al(1)Nb4Al8 cuboctahedra, faces with four equivalent Zr(1)Al12 cuboctahedra, and faces with eight equivalent Al(3)Zr2Nb2Al8 cuboctahedra. Nb(1) is bonded to four equivalent Al(1) and eight equivalent Al(3) atoms to form NbAl12 cuboctahedra that share corners with four equivalent Nb(1)Al12 cuboctahedra, edges with eight equivalent Zr(1)Al12 cuboctahedra, edges with sixteen equivalent Al(3)Zr2Nb2Al8 cuboctahedra, faces with four equivalent Nb(1)Al12 cuboctahedra, faces with four equivalent Al(1)Nb4Al8 cuboctahedra, and faces with eight equivalent Al(3)Zr2Nb2Al8 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Nb(1) and eight equivalent Al(3) atoms to form AlNb4Al8 cuboctahedra that share corners with four equivalent Al(1)Nb4Al8 cuboctahedra, corners with eight equivalent Zr(1)Al12 cuboctahedra, edges with sixteen equivalent Al(3)Zr2Nb2Al8 cuboctahedra, faces with two equivalent Zr(1)Al12 cuboctahedra, faces with four equivalent Nb(1)Al12 cuboctahedra, faces with four equivalent Al(1)Nb4Al8 cuboctahedra, and faces with eight equivalent Al(3)Zr2Nb2Al8 cuboctahedra. In the second Al site, Al(2) is bonded in a distorted square co-planar geometry to four equivalent Zr(1) and eight equivalent Al(3) atoms. In the third Al site, Al(3) is bonded to two equivalent Zr(1), two equivalent Nb(1), two equivalent Al(1), two equivalent Al(2), and four equivalent Al(3) atoms to form AlZr2Nb2Al8 cuboctahedra that share corners with twelve equivalent Al(3)Zr2Nb2Al8 cuboctahedra, edges with four equivalent Zr(1)Al12 cuboctahedra, edges with four equivalent Nb(1)Al12 cuboctahedra, edges with four equivalent Al(1)Nb4Al8 cuboctahedra, edges with eight equivalent Al(3)Zr2Nb2Al8 cuboctahedra, faces with two equivalent Zr(1)Al12 cuboctahedra, faces with two equivalent Nb(1)Al12 cuboctahedra, faces with two equivalent Al(1)Nb4Al8 cuboctahedra, and faces with ten equivalent Al(3)Zr2Nb2Al8 cuboctahedra. is represented by the CIF file [CIF]
data_ZrNbAl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.883
_cell_length_b   3.883
_cell_length_c   8.801
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   132.693
_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  0.500  0.500  0.500  1.0
  Nb  Nb1  1  0.000  0.000  0.000  1.0
  Al  Al2  1  0.500  0.500  0.000  1.0
  Al  Al3  1  0.000  0.000  0.500  1.0
  Al  Al4  1  0.000  0.500  0.244  1.0
  Al  Al5  1  0.500  0.000  0.756  1.0
  Al  Al6  1  0.500  0.000  0.244  1.0
  Al  Al7  1  0.000  0.500  0.756  1.0
[/CIF]
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