data_[Ba4Ac2Al12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ac  1.1000  1.9500  1.2600
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.6188]
_cell_length_b [10.7770]
_cell_length_c [13.4781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba2AcAl6]
_chemical_formula_sum '[Ba4 Ac2 Al12]'
_cell_volume [525.6446]
_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  Ba0  4  0.0000  0.5000  0.3657  1
  Ac  Ac1  2  0.0000  0.0000  0.5000  1
  Al  Al2  8  0.0000  0.2974  0.1811  1
  Al  Al3  4  0.0000  0.2184  0.0000  1
]