data_Nb2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   8.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Al
_chemical_formula_sum   'Nb8 Al4'
_cell_volume   221.97
_cell_formula_units_Z   4
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  Nb4  1  0.0  0.0  0.27  1.0
  Nb  Nb5  1  0.0  0.0  0.0  1.0
  Nb  Nb6  1  0.34  0.93  0.41  1.0
  Nb  Nb7  1  0.4  0.81  0.14  1.0
  Nb  Nb8  1  0.66  0.93  0.41  1.0
  Nb  Nb9  1  0.0  0.62  0.41  1.0
  Nb  Nb10  1  0.74  0.13  0.14  1.0
  Nb  Nb11  1  0.08  0.81  0.14  1.0
  Al  Al0  1  0.74  0.58  0.83  1.0
  Al  Al1  1  0.0  0.16  0.55  1.0
  Al  Al2  1  0.0  0.16  0.72  1.0
  Al  Al3  1  0.74  0.58  0.99  1.0

data_Nb2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   8.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Al
_chemical_formula_sum   'Nb8 Al4'
_cell_volume   221.97
_cell_formula_units_Z   4
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  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.0  0.27  1.0
  Nb  Nb2  1  0.0  0.62  0.41  1.0
  Nb  Nb3  1  0.08  0.81  0.14  1.0
  Nb  Nb4  1  0.34  0.93  0.41  1.0
  Nb  Nb5  1  0.4  0.81  0.14  1.0
  Nb  Nb6  1  0.66  0.93  0.41  1.0
  Nb  Nb7  1  0.74  0.13  0.14  1.0
  Al  Al8  1  0.0  0.16  0.55  1.0
  Al  Al9  1  0.0  0.16  0.72  1.0
  Al  Al10  1  0.74  0.58  0.83  1.0
  Al  Al11  1  0.74  0.58  0.99  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Al Al Al Al
Nb2Al crystallizes in the triclinic P1 space group. There are eight inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 7-coordinate geometry to one Nb(2), one Nb(3), one Nb(5), one Nb(6), one Nb(7), one Nb(8), and one Al(2) atom. The Nb(1)-Nb(2) bond length is 2.34 Å. The Nb(1)-Nb(3) bond length is 2.36 Å. The Nb(1)-Nb(5) bond length is 2.06 Å. The Nb(1)-Nb(6) bond length is 2.40 Å. The Nb(1)-Nb(7) bond length is 2.21 Å. The Nb(1)-Nb(8) bond length is 1.75 Å. The Nb(1)-Al(2) bond length is 2.56 Å. In the second Nb site, Nb(2) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(7), one Nb(8), one Al(3), and one Al(4) atom. The Nb(2)-Nb(7) bond length is 2.21 Å. The Nb(2)-Nb(8) bond length is 1.75 Å. The Nb(2)-Al(3) bond length is 2.56 Å. The Nb(2)-Al(4) bond length is 2.01 Å. In the third Nb site, Nb(3) is bonded in a distorted bent 120 degrees geometry to one Nb(1), one Nb(5), and one Nb(6) atom. The Nb(3)-Nb(5) bond length is 1.78 Å. The Nb(3)-Nb(6) bond length is 1.80 Å. In the fourth Nb site, Nb(4) is bonded in a distorted bent 120 degrees geometry to one Nb(7), one Nb(8), and one Al(4) atom. The Nb(4)-Nb(7) bond length is 1.80 Å. The Nb(4)-Nb(8) bond length is 1.78 Å. The Nb(4)-Al(4) bond length is 2.97 Å. In the fifth Nb site, Nb(5) is bonded in a 3-coordinate geometry to one Nb(1), one Nb(3), and one Al(2) atom. The Nb(5)-Al(2) bond length is 2.05 Å. In the sixth Nb site, Nb(6) is bonded in a 1-coordinate geometry to one Nb(1) and one Nb(3) atom. In the seventh Nb site, Nb(7) is bonded in a 1-coordinate geometry to one Nb(1), one Nb(2), one Nb(4), and one Al(4) atom. The Nb(7)-Al(4) bond length is 2.78 Å. In the eighth Nb site, Nb(8) is bonded in a 4-coordinate geometry to one Nb(1), one Nb(2), one Nb(4), and one Al(4) atom. The Nb(8)-Al(4) bond length is 2.05 Å. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded in a single-bond geometry to one Al(4) atom. The Al(1)-Al(4) bond length is 1.41 Å. In the second Al site, Al(2) is bonded in a 2-coordinate geometry to one Nb(1), one Nb(5), and one Al(3) atom. The Al(2)-Al(3) bond length is 1.41 Å. In the third Al site, Al(3) is bonded in a 1-coordinate geometry to one Nb(2) and one Al(2) atom. In the fourth Al site, Al(4) is bonded in a 5-coordinate geometry to one Nb(2), one Nb(4), one Nb(7), one Nb(8), and one Al(1) atom.