The compound described by Nb2Al is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 15-coordinate geometry to one Nb(1), two equivalent Nb(2), six equivalent Nb(3), two equivalent Al(1), and four equivalent Al(2) atoms. In the second Nb site, Nb(2) is bonded in a 14-coordinate geometry to one Nb(1), four equivalent Nb(3), five equivalent Nb(2), and four equivalent Al(2) atoms. In the third Nb site, Nb(3) is bonded in a 14-coordinate geometry to two equivalent Nb(3), three equivalent Nb(1), four equivalent Nb(2), one Al(1), and four equivalent Al(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Nb(1), four equivalent Nb(3), and four equivalent Al(2) atoms to form AlNb8Al4 cuboctahedra that share corners with sixteen equivalent Al(2)Nb10Al2 cuboctahedra, edges with two equivalent Al(1)Nb8Al4 cuboctahedra, and faces with four equivalent Al(2)Nb10Al2 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Nb(1), four equivalent Nb(2), four equivalent Nb(3), one Al(1), and one Al(2) atom to form AlNb10Al2 cuboctahedra that share corners with four equivalent Al(1)Nb8Al4 cuboctahedra, corners with seven equivalent Al(2)Nb10Al2 cuboctahedra, edges with three equivalent Al(2)Nb10Al2 cuboctahedra,  a faceface with one Al(1)Nb8Al4 cuboctahedra, and faces with six equivalent Al(2)Nb10Al2 cuboctahedra. is represented by the CIF file [CIF]
data_Nb2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.184
_cell_length_b   9.992
_cell_length_c   9.992
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   517.574
_cell_formula_units_Z   10
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
  Nb  Nb0  1  0.000  0.396  0.396  1.0
  Nb  Nb1  1  0.500  0.104  0.896  1.0
  Nb  Nb2  1  0.500  0.896  0.104  1.0
  Nb  Nb3  1  0.000  0.604  0.604  1.0
  Nb  Nb4  1  0.000  0.465  0.128  1.0
  Nb  Nb5  1  0.500  0.372  0.965  1.0
  Nb  Nb6  1  0.500  0.628  0.035  1.0
  Nb  Nb7  1  0.000  0.535  0.872  1.0
  Nb  Nb8  1  0.500  0.965  0.372  1.0
  Nb  Nb9  1  0.500  0.035  0.628  1.0
  Nb  Nb10  1  0.000  0.128  0.465  1.0
  Nb  Nb11  1  0.000  0.872  0.535  1.0
  Nb  Nb12  1  0.252  0.181  0.181  1.0
  Nb  Nb13  1  0.752  0.319  0.681  1.0
  Nb  Nb14  1  0.752  0.681  0.319  1.0
  Nb  Nb15  1  0.252  0.819  0.819  1.0
  Nb  Nb16  1  0.248  0.681  0.319  1.0
  Nb  Nb17  1  0.248  0.319  0.681  1.0
  Nb  Nb18  1  0.748  0.181  0.181  1.0
  Nb  Nb19  1  0.748  0.819  0.819  1.0
  Al  Al20  1  0.000  0.000  0.000  1.0
  Al  Al21  1  0.500  0.500  0.500  1.0
  Al  Al22  1  0.000  0.933  0.261  1.0
  Al  Al23  1  0.500  0.239  0.433  1.0
  Al  Al24  1  0.500  0.761  0.567  1.0
  Al  Al25  1  0.000  0.067  0.739  1.0
  Al  Al26  1  0.500  0.433  0.239  1.0
  Al  Al27  1  0.500  0.567  0.761  1.0
  Al  Al28  1  0.000  0.261  0.933  1.0
  Al  Al29  1  0.000  0.739  0.067  1.0
[/CIF]
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The compound described by Nb2Al is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 15-coordinate geometry to one Nb(1), two equivalent Nb(2), six equivalent Nb(3), two equivalent Al(1), and four equivalent Al(2) atoms. In the second Nb site, Nb(2) is bonded in a 14-coordinate geometry to one Nb(1), four equivalent Nb(3), five equivalent Nb(2), and four equivalent Al(2) atoms. In the third Nb site, Nb(3) is bonded in a 14-coordinate geometry to two equivalent Nb(3), three equivalent Nb(1), four equivalent Nb(2), one Al(1), and four equivalent Al(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Nb(1), four equivalent Nb(3), and four equivalent Al(2) atoms to form AlNb8Al4 cuboctahedra that share corners with sixteen equivalent Al(2)Nb10Al2 cuboctahedra, edges with two equivalent Al(1)Nb8Al4 cuboctahedra, and faces with four equivalent Al(2)Nb10Al2 cuboctahedra. In the second Al site, Al(2) is bonded to two equivalent Nb(1), four equivalent Nb(2), four equivalent Nb(3), one Al(1), and one Al(2) atom to form AlNb10Al2 cuboctahedra that share corners with four equivalent Al(1)Nb8Al4 cuboctahedra, corners with seven equivalent Al(2)Nb10Al2 cuboctahedra, edges with three equivalent Al(2)Nb10Al2 cuboctahedra,  a faceface with one Al(1)Nb8Al4 cuboctahedra, and faces with six equivalent Al(2)Nb10Al2 cuboctahedra. is represented by the CIF file [CIF]
data_Nb2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.184
_cell_length_b   9.992
_cell_length_c   9.992
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   517.574
_cell_formula_units_Z   10
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
  Nb  Nb0  1  0.000  0.396  0.396  1.0
  Nb  Nb1  1  0.500  0.104  0.896  1.0
  Nb  Nb2  1  0.500  0.896  0.104  1.0
  Nb  Nb3  1  0.000  0.604  0.604  1.0
  Nb  Nb4  1  0.000  0.465  0.128  1.0
  Nb  Nb5  1  0.500  0.372  0.965  1.0
  Nb  Nb6  1  0.500  0.628  0.035  1.0
  Nb  Nb7  1  0.000  0.535  0.872  1.0
  Nb  Nb8  1  0.500  0.965  0.372  1.0
  Nb  Nb9  1  0.500  0.035  0.628  1.0
  Nb  Nb10  1  0.000  0.128  0.465  1.0
  Nb  Nb11  1  0.000  0.872  0.535  1.0
  Nb  Nb12  1  0.252  0.181  0.181  1.0
  Nb  Nb13  1  0.752  0.319  0.681  1.0
  Nb  Nb14  1  0.752  0.681  0.319  1.0
  Nb  Nb15  1  0.252  0.819  0.819  1.0
  Nb  Nb16  1  0.248  0.681  0.319  1.0
  Nb  Nb17  1  0.248  0.319  0.681  1.0
  Nb  Nb18  1  0.748  0.181  0.181  1.0
  Nb  Nb19  1  0.748  0.819  0.819  1.0
  Al  Al20  1  0.000  0.000  0.000  1.0
  Al  Al21  1  0.500  0.500  0.500  1.0
  Al  Al22  1  0.000  0.933  0.261  1.0
  Al  Al23  1  0.500  0.239  0.433  1.0
  Al  Al24  1  0.500  0.761  0.567  1.0
  Al  Al25  1  0.000  0.067  0.739  1.0
  Al  Al26  1  0.500  0.433  0.239  1.0
  Al  Al27  1  0.500  0.567  0.761  1.0
  Al  Al28  1  0.000  0.261  0.933  1.0
  Al  Al29  1  0.000  0.739  0.067  1.0
[/CIF]
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