data_Nb2AlB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   4.53
_cell_angle_alpha   108.67
_cell_angle_beta   108.67
_cell_angle_gamma   31.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2AlB
_chemical_formula_sum   'Nb2 Al1 B1'
_cell_volume   57.66
_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  Nb2  1  0.99  0.0  0.99  1.0
  Nb  Nb3  1  0.06  0.0  0.19  1.0
  Al  Al0  1  0.58  0.0  0.19  1.0
  B  B1  1  0.15  0.0  0.31  1.0

data_Nb2AlB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   4.53
_cell_length_c   5.1
_cell_angle_alpha   108.67
_cell_angle_beta   105.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2AlB
_chemical_formula_sum   'Nb2 Al1 B1'
_cell_volume   57.66
_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  0.19  0.06  1.0
  Nb  Nb1  1  0.0  0.99  0.99  1.0
  Al  Al2  1  0.0  0.19  0.58  1.0
  B  B3  1  0.0  0.31  0.15  1.0

Nb Nb Al B