data_[Ba12Cd8Si12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cd  1.6900  1.5500  1.0900
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.8395]
_cell_length_b [12.1148]
_cell_length_c [16.7186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba3Cd2Si3]
_chemical_formula_sum '[Ba12 Cd8 Si12]'
_cell_volume [980.2112]
_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  0.1502  0.6021  1
  Ba  Ba1  4  0.0000  0.4404  0.7500  1
  Cd  Cd2  8  0.0000  0.1397  0.1111  1
  Si  Si3  8  0.0000  0.4230  0.5438  1
  Si  Si4  4  0.0000  0.2653  0.2500  1
]