data_NbAl2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   2.88
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2B
_chemical_formula_sum   'Nb1 Al2 B1'
_cell_volume   57.88
_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  0.76  0.0  0.19  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.76  0.0  0.0  1.0
  B  B2  1  0.0  0.0  0.61  1.0

data_NbAl2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   2.88
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2B
_chemical_formula_sum   'Nb1 Al2 B1'
_cell_volume   57.88
_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  0.76  0.0  0.19  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.76  0.0  0.0  1.0
  B  B3  1  0.0  0.0  0.61  1.0

Nb Al Al B