data_[Ba8Ce4Pb4S20]
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
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3455]
_cell_length_b [18.0657]
_cell_length_c [13.9467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2CePbS5]
_chemical_formula_sum '[Ba8 Ce4 Pb4 S20]'
_cell_volume [1094.8713]
_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  0.0919  0.6658  1.0
  Ba  Ba1  4  0.0000  0.1361  0.2998  1.0
  Ce  Ce2  4  0.0000  0.2217  0.0241  1.0
  Pb  Pb3  4  0.0000  0.4596  0.4537  1.0
  S  S4  4  0.0000  0.0765  0.0726  1.0
  S  S5  4  0.0000  0.2682  0.6543  1.0
  S  S6  4  0.0000  0.3034  0.3995  1.0
  S  S7  4  0.0000  0.3700  0.9921  1.0
  S  S8  4  0.0000  0.4921  0.7620  1.0
]