data_BaAl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.89
_cell_length_b   13.89
_cell_length_c   13.89
_cell_angle_alpha   163.2
_cell_angle_beta   163.2
_cell_angle_gamma   23.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAl3
_chemical_formula_sum   'Ba2 Al6'
_cell_volume   223.82
_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  Ba6  1  0.0  0.0  0.75  1.0
  Ba  Ba7  1  0.0  0.0  0.44  1.0
  Al  Al0  1  0.0  0.03  0.0  1.0
  Al  Al1  1  0.03  0.0  0.0  1.0
  Al  Al2  1  0.03  0.0  0.8  1.0
  Al  Al3  1  0.0  0.03  0.8  1.0
  Al  Al4  1  0.0  0.0  0.18  1.0
  Al  Al5  1  0.0  0.0  0.01  1.0

data_BaAl3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   13.89
_cell_angle_alpha   90.0
_cell_angle_beta   101.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaAl3
_chemical_formula_sum   'Ba4 Al12'
_cell_volume   447.65
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.25  0.5  0.75  1.0
  Ba  Ba1  2  0.44  0.0  0.44  1.0
  Al  Al2  4  0.28  0.49  0.77  1.0
  Al  Al3  4  0.49  0.51  0.97  1.0
  Al  Al4  2  0.01  0.0  0.01  1.0
  Al  Al5  2  0.18  0.0  0.18  1.0

Ba Ba Al Al Al Al Al Al