data_BaAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   9.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAl2
_chemical_formula_sum   'Ba4 Al8'
_cell_volume   317.46
_cell_formula_units_Z   4
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  Ba8  1  0.05  0.76  0.6  1.0
  Ba  Ba9  1  0.0  0.52  0.67  1.0
  Ba  Ba10  1  0.0  0.52  0.26  1.0
  Ba  Ba11  1  0.05  0.76  0.19  1.0
  Al  Al0  1  0.0  0.0  0.93  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.54  0.41  0.4  1.0
  Al  Al3  1  0.51  0.87  0.47  1.0
  Al  Al4  1  0.46  0.41  0.4  1.0
  Al  Al5  1  0.0  0.75  0.4  1.0
  Al  Al6  1  0.05  0.53  0.47  1.0
  Al  Al7  1  0.59  0.87  0.47  1.0

data_BaAl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   9.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAl2
_chemical_formula_sum   'Ba4 Al8'
_cell_volume   317.46
_cell_formula_units_Z   4
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  Ba0  1  0.0  0.52  0.26  1.0
  Ba  Ba1  1  0.0  0.52  0.67  1.0
  Ba  Ba2  1  0.05  0.76  0.19  1.0
  Ba  Ba3  1  0.05  0.76  0.6  1.0
  Al  Al4  1  0.0  0.0  0.0  1.0
  Al  Al5  1  0.0  0.0  0.93  1.0
  Al  Al6  1  0.0  0.75  0.4  1.0
  Al  Al7  1  0.05  0.53  0.47  1.0
  Al  Al8  1  0.46  0.41  0.4  1.0
  Al  Al9  1  0.51  0.87  0.47  1.0
  Al  Al10  1  0.54  0.41  0.4  1.0
  Al  Al11  1  0.59  0.87  0.47  1.0

Ba Ba Ba Ba Al Al Al Al Al Al Al Al