data_BaAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12
_cell_length_b   5.03
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   91.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAl
_chemical_formula_sum   'Ba2 Al2'
_cell_volume   137.54
_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
  Ba  Ba2  1  0.07  0.26  0.02  1.0
  Ba  Ba3  1  0.94  0.77  0.61  1.0
  Al  Al0  1  0.0  0.26  0.85  1.0
  Al  Al1  1  1.0  0.77  0.78  1.0

data_BaAl
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.12
_cell_length_b   5.03
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   91.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaAl
_chemical_formula_sum   'Ba2 Al2'
_cell_volume   137.54
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ba  Ba0  2  0.07  0.24  0.71  1.0
  Al  Al1  2  0.0  0.24  0.54  1.0

Ba Ba Al Al