data_[Ba8Al12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.7087]
_cell_length_b [7.3624]
_cell_length_c [7.8438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4001]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2Al3]
_chemical_formula_sum '[Ba8 Al12]'
_cell_volume [629.5519]
_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  8  0.1760  0.0752  0.1623  1
  Al  Al1  8  0.0653  0.3829  0.4354  1
  Al  Al2  4  0.0000  0.2989  0.7500  1
]