data_NbAl2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2B
_chemical_formula_sum   'Nb1 Al2 B1'
_cell_volume   55.14
_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  0.57  0.57  0.02  1.0
  Al  Al0  1  0.0  0.0  0.03  1.0
  Al  Al1  1  0.57  0.57  0.55  1.0
  B  B2  1  0.0  0.0  0.83  1.0

data_NbAl2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbAl2B
_chemical_formula_sum   'Nb2 Al4 B2'
_cell_volume   110.28
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.07  0.5  0.02  1.0
  Al  Al1  2  0.0  0.0  0.03  1.0
  Al  Al2  2  0.07  0.5  0.55  1.0
  B  B3  2  0.0  0.0  0.83  1.0

Nb Al Al B
Nb Al Al B 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 3 o + - 0 3 + o - 0 3 + + - 0 2 o o o 0 2 o o - 1 3 o o - 1 2 - - - 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 2 + o o 2 2 o + o 
NbAl2B crystallizes in the monoclinic Cm space group. Nb(1) is bonded in a 10-coordinate geometry to two equivalent Al(2), four equivalent Al(1), and four equivalent B(1) atoms. There is one shorter (2.66 Å) and one longer (2.97 Å) Nb(1)-Al(2) bond length. There are a spread of Nb(1)-Al(1) bond distances ranging from 1.92-2.50 Å. There are a spread of Nb(1)-B(1) bond distances ranging from 2.20-2.72 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a single-bond geometry to four equivalent Nb(1) and one B(1) atom. The Al(1)-B(1) bond length is 1.10 Å. In the second Al site, Al(2) is bonded in a 1-coordinate geometry to two equivalent Nb(1) and one B(1) atom. The Al(2)-B(1) bond length is 2.49 Å. B(1) is bonded in a single-bond geometry to four equivalent Nb(1), one Al(1), and one Al(2) atom.