data_[Ba8Ce4Cd4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ce  1.1200  1.8500  1.0800
  Cd  1.6900  1.5500  1.0900
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2471]
_cell_length_b [18.1394]
_cell_length_c [12.9873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2CeCdS5]
_chemical_formula_sum '[Ba8 Ce4 Cd4 S20]'
_cell_volume [1000.5539]
_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  0.1085  0.6844  1.0
  Ba  Ba1  4  0.0000  0.1268  0.3112  1.0
  Ce  Ce2  4  0.0000  0.2092  0.0153  1.0
  Cd  Cd3  4  0.0000  0.4520  0.4505  1.0
  S  S4  4  0.0000  0.0592  0.0576  1.0
  S  S5  4  0.0000  0.2859  0.6520  1.0
  S  S6  4  0.0000  0.3062  0.3763  1.0
  S  S7  4  0.0000  0.3553  0.0025  1.0
  S  S8  4  0.0000  0.4970  0.7742  1.0
]