data_[Cs6Th2Pb4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Th  1.3000  1.8000  1.0800
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7188]
_cell_length_b [13.3579]
_cell_length_c [8.7610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3Th(PbSe3)2]
_chemical_formula_sum '[Cs6 Th2 Pb4 Se12]'
_cell_volume [864.0978]
_cell_formula_units_Z [2]
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
[
  Cs  Cs0  4  0.0000  0.1730  0.5000  1
  Cs  Cs1  2  0.0000  0.5000  0.5000  1
  Th  Th2  2  0.0000  0.0000  0.0000  1
  Pb  Pb3  4  0.0000  0.3342  0.0000  1
  Se  Se4  8  0.2233  0.1595  0.1923  1
  Se  Se5  4  0.2467  0.5000  0.1948  1
]