data_Nb2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   104.63
_cell_angle_beta   104.63
_cell_angle_gamma   119.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Al
_chemical_formula_sum   'Nb4 Al2'
_cell_volume   104.88
_cell_formula_units_Z   2
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  0.98  0.19  0.0  1.0
  Nb  Nb3  1  0.19  0.98  0.61  1.0
  Nb  Nb4  1  0.15  0.98  0.0  1.0
  Nb  Nb5  1  0.02  0.19  0.61  1.0
  Al  Al0  1  0.0  0.0  0.91  1.0
  Al  Al1  1  0.0  0.0  0.3  1.0

data_Nb2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   104.63
_cell_angle_beta   104.63
_cell_angle_gamma   119.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Al
_chemical_formula_sum   'Nb4 Al2'
_cell_volume   104.88
_cell_formula_units_Z   2
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  0.02  0.81  0.0  1.0
  Nb  Nb1  1  0.42  0.63  0.61  1.0
  Nb  Nb2  1  0.59  0.42  0.61  1.0
  Nb  Nb3  1  0.85  0.02  0.0  1.0
  Al  Al4  1  0.3  0.3  0.3  1.0
  Al  Al5  1  0.91  0.91  0.91  1.0

Nb Nb Nb Nb Al Al