data_Nb2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   17.25
_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   'Nb16 Al8'
_cell_volume   445.11
_cell_formula_units_Z   8
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  Nb8  1  0.0  0.15  0.8  1.0
  Nb  Nb9  1  0.73  0.58  0.45  1.0
  Nb  Nb10  1  0.73  0.58  0.17  1.0
  Nb  Nb11  1  0.0  0.15  0.08  1.0
  Nb  Nb12  1  0.36  0.36  0.63  1.0
  Nb  Nb13  1  0.73  0.0  0.63  1.0
  Nb  Nb14  1  0.64  0.36  0.63  1.0
  Nb  Nb15  1  0.36  0.36  0.0  1.0
  Nb  Nb16  1  0.73  0.0  0.0  1.0
  Nb  Nb17  1  0.64  0.36  0.0  1.0
  Nb  Nb18  1  0.6  0.96  0.94  1.0
  Nb  Nb19  1  0.0  0.53  0.94  1.0
  Nb  Nb20  1  0.4  0.96  0.94  1.0
  Nb  Nb21  1  0.13  0.77  0.31  1.0
  Nb  Nb22  1  0.73  0.19  0.31  1.0
  Nb  Nb23  1  0.33  0.77  0.31  1.0
  Al  Al0  1  0.0  0.0  0.21  1.0
  Al  Al1  1  0.0  0.0  0.05  1.0
  Al  Al2  1  0.0  0.0  0.58  1.0
  Al  Al3  1  0.0  0.0  0.67  1.0
  Al  Al4  1  0.0  0.15  0.93  1.0
  Al  Al5  1  0.73  0.58  0.32  1.0
  Al  Al6  1  0.73  0.58  0.56  1.0
  Al  Al7  1  0.0  0.15  0.7  1.0

data_Nb2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   17.25
_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   'Nb16 Al8'
_cell_volume   445.11
_cell_formula_units_Z   8
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  0.15  0.08  1.0
  Nb  Nb1  1  -0.0  0.15  0.8  1.0
  Nb  Nb2  1  -0.0  0.53  0.94  1.0
  Nb  Nb3  1  0.13  0.77  0.31  1.0
  Nb  Nb4  1  0.33  0.77  0.31  1.0
  Nb  Nb5  1  0.36  0.36  0.0  1.0
  Nb  Nb6  1  0.36  0.36  0.63  1.0
  Nb  Nb7  1  0.4  0.96  0.94  1.0
  Nb  Nb8  1  0.6  0.96  0.94  1.0
  Nb  Nb9  1  0.64  0.36  0.0  1.0
  Nb  Nb10  1  0.64  0.36  0.63  1.0
  Nb  Nb11  1  0.73  0.0  0.0  1.0
  Nb  Nb12  1  0.73  0.0  0.63  1.0
  Nb  Nb13  1  0.73  0.19  0.31  1.0
  Nb  Nb14  1  0.73  0.58  0.17  1.0
  Nb  Nb15  1  0.73  0.58  0.45  1.0
  Al  Al16  1  -0.0  0.15  0.7  1.0
  Al  Al17  1  -0.0  0.15  0.93  1.0
  Al  Al18  1  0.0  0.0  0.05  1.0
  Al  Al19  1  0.0  0.0  0.21  1.0
  Al  Al20  1  0.0  0.0  0.58  1.0
  Al  Al21  1  0.0  0.0  0.67  1.0
  Al  Al22  1  0.73  0.58  0.32  1.0
  Al  Al23  1  0.73  0.58  0.56  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Al Al Al Al Al Al Al Al
Nb2Al crystallizes in the triclinic P1 space group. There are sixteen inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a linear geometry to one Al(5) and one Al(8) atom. The Nb(1)-Al(5) bond length is 2.30 Å. The Nb(1)-Al(8) bond length is 1.75 Å. In the second Nb site, Nb(2) is bonded in a linear geometry to one Al(6) and one Al(7) atom. The Nb(2)-Al(6) bond length is 2.30 Å. The Nb(2)-Al(7) bond length is 1.75 Å. In the third Nb site, Nb(3) is bonded in a 2-coordinate geometry to one Al(1) and one Al(6) atom. The Nb(3)-Al(1) bond length is 2.11 Å. The Nb(3)-Al(6) bond length is 2.60 Å. In the fourth Nb site, Nb(4) is bonded in a single-bond geometry to one Al(1) and one Al(2) atom. The Nb(4)-Al(1) bond length is 2.30 Å. The Nb(4)-Al(2) bond length is 1.01 Å. In the fifth Nb site, Nb(5) is bonded in a 1-coordinate geometry to one Nb(7) and one Al(3) atom. The Nb(5)-Nb(7) bond length is 1.48 Å. The Nb(5)-Al(3) bond length is 2.14 Å. In the sixth Nb site, Nb(6) is bonded in a 4-coordinate geometry to one Nb(7), one Al(3), one Al(4), and one Al(8) atom. The Nb(6)-Nb(7) bond length is 2.28 Å. The Nb(6)-Al(3) bond length is 1.68 Å. The Nb(6)-Al(4) bond length is 1.68 Å. The Nb(6)-Al(8) bond length is 1.76 Å. In the seventh Nb site, Nb(7) is bonded in a 3-coordinate geometry to one Nb(5), one Nb(6), and one Al(7) atom. The Nb(7)-Al(7) bond length is 1.57 Å. In the eighth Nb site, Nb(8) is bonded in a 1-coordinate geometry to one Nb(10) and one Al(5) atom. The Nb(8)-Nb(10) bond length is 1.48 Å. The Nb(8)-Al(5) bond length is 2.11 Å. In the ninth Nb site, Nb(9) is bonded in a 3-coordinate geometry to one Nb(11), one Al(2), and one Al(5) atom. The Nb(9)-Nb(11) bond length is 1.22 Å. The Nb(9)-Al(2) bond length is 1.68 Å. The Nb(9)-Al(5) bond length is 1.76 Å. In the tenth Nb site, Nb(10) is bonded in a 1-coordinate geometry to one Nb(12) and one Nb(8) atom. The Nb(10)-Nb(12) bond length is 2.02 Å. In the eleventh Nb site, Nb(11) is bonded in a distorted bent 120 degrees geometry to one Nb(13), one Nb(9), and one Al(5) atom. The Nb(11)-Nb(13) bond length is 1.09 Å. The Nb(11)-Al(5) bond length is 1.90 Å. In the twelfth Nb site, Nb(12) is bonded in a 3-coordinate geometry to one Nb(10), one Nb(13), and one Al(5) atom. The Nb(12)-Nb(13) bond length is 2.26 Å. The Nb(12)-Al(5) bond length is 2.10 Å. In the thirteenth Nb site, Nb(13) is bonded in a distorted single-bond geometry to one Nb(11) and one Nb(12) atom. In the fourteenth Nb site, Nb(14) is bonded in a distorted bent 150 degrees geometry to one Nb(16), one Al(1), and one Al(6) atom. The Nb(14)-Nb(16) bond length is 1.09 Å. The Nb(14)-Al(1) bond length is 2.54 Å. The Nb(14)-Al(6) bond length is 1.90 Å. In the fifteenth Nb site, Nb(15) is bonded in a 3-coordinate geometry to one Nb(16), one Al(1), and one Al(6) atom. The Nb(15)-Nb(16) bond length is 2.26 Å. The Nb(15)-Al(1) bond length is 2.88 Å. The Nb(15)-Al(6) bond length is 2.10 Å. In the sixteenth Nb site, Nb(16) is bonded in a distorted single-bond geometry to one Nb(14), one Nb(15), and one Al(6) atom. The Nb(16)-Al(6) bond length is 2.86 Å. There are eight inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to one Nb(14), one Nb(15), one Nb(3), and one Nb(4) atom. In the second Al site, Al(2) is bonded in a distorted single-bond geometry to one Nb(4) and one Nb(9) atom. In the third Al site, Al(3) is bonded in a 4-coordinate geometry to one Nb(5), one Nb(6), one Al(4), and one Al(7) atom. The Al(3)-Al(4) bond length is 1.61 Å. The Al(3)-Al(7) bond length is 2.07 Å. In the fourth Al site, Al(4) is bonded in a distorted single-bond geometry to one Nb(6), one Al(3), and one Al(8) atom. The Al(4)-Al(8) bond length is 0.92 Å. In the fifth Al site, Al(5) is bonded in a 5-coordinate geometry to one Nb(1), one Nb(11), one Nb(12), one Nb(8), and one Nb(9) atom. In the sixth Al site, Al(6) is bonded in a 5-coordinate geometry to one Nb(14), one Nb(15), one Nb(16), one Nb(2), and one Nb(3) atom. In the seventh Al site, Al(7) is bonded in a 2-coordinate geometry to one Nb(2), one Nb(7), and one Al(3) atom. In the eighth Al site, Al(8) is bonded in a distorted single-bond geometry to one Nb(1), one Nb(6), and one Al(4) atom.