data_NbAlB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   139.41
_cell_angle_beta   139.41
_cell_angle_gamma   58.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAlB2
_chemical_formula_sum   'Nb1 Al1 B2'
_cell_volume   44.64
_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  0.64  0.0  0.06  1.0
  Al  Al0  1  0.0  0.0  0.13  1.0
  B  B1  1  0.0  0.64  0.06  1.0
  B  B2  1  0.0  0.0  0.0  1.0

data_NbAlB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   4.74
_cell_angle_alpha   110.3
_cell_angle_beta   110.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAlB2
_chemical_formula_sum   'Nb1 Al1 B2'
_cell_volume   44.64
_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  0.06  0.42  0.42  1.0
  Al  Al1  1  0.13  0.13  0.13  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  B  B3  1  0.42  0.06  0.42  1.0

Nb Al B B
NbAlB2 crystallizes in the triclinic P1 space group. Nb(1) is bonded in a 6-coordinate geometry to one Al(1), one B(2), and four equivalent B(1) atoms. The Nb(1)-Al(1) bond length is 1.47 Å. The Nb(1)-B(2) bond length is 2.82 Å. There are a spread of Nb(1)-B(1) bond distances ranging from 1.66-2.99 Å. Al(1) is bonded in a 1-coordinate geometry to one Nb(1), one B(1), and one B(2) atom. The Al(1)-B(1) bond length is 1.47 Å. The Al(1)-B(2) bond length is 0.62 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 4-coordinate geometry to four equivalent Nb(1) and one Al(1) atom. In the second B site, B(2) is bonded in a single-bond geometry to one Nb(1) and one Al(1) atom.