data_[Ba8Cd4Bi4Se20]
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
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3956]
_cell_length_b [19.5997]
_cell_length_c [13.0914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2CdBiSe5]
_chemical_formula_sum '[Ba8 Cd4 Bi4 Se20]'
_cell_volume [1127.8704]
_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  0.0000  0.1059  0.6835  1.0
  Ba  Ba1  4  0.0000  0.1249  0.3080  1.0
  Cd  Cd2  4  0.0000  0.4390  0.4451  1.0
  Bi  Bi3  4  0.0000  0.2200  0.0220  1.0
  Se  Se4  4  0.0000  0.0550  0.0560  1.0
  Se  Se5  4  0.0000  0.2758  0.6739  1.0
  Se  Se6  4  0.0000  0.3021  0.3648  1.0
  Se  Se7  4  0.0000  0.3608  0.0005  1.0
  Se  Se8  4  0.0000  0.4963  0.7701  1.0
]