data_[Ce12Pb4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.2767]
_cell_length_b [14.0925]
_cell_length_c [7.4117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ce3PbSe6]
_chemical_formula_sum '[Ce12 Pb4 Se24]'
_cell_volume [1177.8385]
_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
[
  Ce  Ce0  8  0.1845  0.1028  0.9787  1.0
  Ce  Ce1  4  0.0000  0.4002  0.8839  1.0
  Pb  Pb2  4  0.0000  0.1805  0.5034  1.0
  Se  Se3  8  0.1625  0.4686  0.1776  1.0
  Se  Se4  8  0.1789  0.2713  0.7194  1.0
  Se  Se5  4  0.0000  0.0087  0.7412  1.0
  Se  Se6  4  0.0000  0.2308  0.1054  1.0
]