data_NbAl2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2B
_chemical_formula_sum   'Nb1 Al2 B1'
_cell_volume   55.86
_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
  Nb  Nb3  1  0.0  0.0  0.26  1.0
  Al  Al0  1  0.83  0.0  0.25  1.0
  Al  Al1  1  0.83  0.0  0.28  1.0
  B  B2  1  0.0  0.0  0.0  1.0

data_NbAl2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2B
_chemical_formula_sum   'Nb1 Al2 B1'
_cell_volume   55.86
_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
  Nb  Nb0  1  0.0  0.0  0.26  1.0
  Al  Al1  1  0.83  0.0  0.25  1.0
  Al  Al2  1  0.83  0.0  0.28  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Nb Al Al B
Nb Al Al B 0 1 - o o 0 2 - o o 0 3 o o o 1 2 o o o 1 3 + o o 2 3 + o o 
NbAl2B crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NbAl2B cluster. Nb(1) is bonded in a distorted single-bond geometry to one Al(1) and one B(1) atom. The Nb(1)-Al(1) bond length is 0.53 Å. The Nb(1)-B(1) bond length is 1.71 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 3-coordinate geometry to one Nb(1), one Al(2), and one B(1) atom. The Al(1)-Al(2) bond length is 0.22 Å. The Al(1)-B(1) bond length is 1.68 Å. In the second Al site, Al(2) is bonded in a single-bond geometry to one Al(1) atom. B(1) is bonded in a 2-coordinate geometry to one Nb(1) and one Al(1) atom.