data_[Ba12Al8Si12]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5486]
_cell_length_b [12.3340]
_cell_length_c [17.6792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba3Al2Si3]
_chemical_formula_sum '[Ba12 Al8 Si12]'
_cell_volume [991.8478]
_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  0.0000  0.3467  0.5657  1
  Ba  Ba1  4  0.0000  0.3251  0.2500  1
  Al  Al2  8  0.0000  0.0278  0.1787  1
  Si  Si3  8  0.0000  0.0612  0.5530  1
  Si  Si4  4  0.0000  0.3916  0.7500  1
]