data_BaAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.83
_cell_length_b   11.83
_cell_length_c   4.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   160.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAl2
_chemical_formula_sum   'Ba2 Al4'
_cell_volume   188.96
_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  Ba4  1  1.0  0.91  0.04  1.0
  Ba  Ba5  1  1.0  0.09  0.01  1.0
  Al  Al0  1  1.0  0.99  0.04  1.0
  Al  Al1  1  1.0  0.38  0.04  1.0
  Al  Al2  1  1.0  0.62  0.01  1.0
  Al  Al3  1  1.0  0.01  0.01  1.0

data_BaAl2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.99
_cell_length_b   4.06
_cell_length_c   11.83
_cell_angle_alpha   90.0
_cell_angle_beta   99.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaAl2
_chemical_formula_sum   'Ba2 Al4'
_cell_volume   188.96
_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  0.09  0.51  0.09  1.0
  Al  Al1  2  0.01  0.51  0.01  1.0
  Al  Al2  2  0.38  0.49  0.38  1.0

Ba Ba Al Al Al Al