data_[Ba8Cd4Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3555]
_cell_length_b [4.5434]
_cell_length_c [18.1056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2CdSe3]
_chemical_formula_sum '[Ba8 Cd4 Se12]'
_cell_volume [769.5934]
_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  4  0.0775  0.7500  0.2854  1
  Ba  Ba1  4  0.2395  0.7500  0.5407  1
  Cd  Cd2  4  0.1241  0.7500  0.8672  1
  Se  Se3  4  0.0149  0.7500  0.0959  1
  Se  Se4  4  0.1169  0.2500  0.4281  1
  Se  Se5  4  0.1872  0.7500  0.7230  1
]