data_[La4Th8Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Th  1.3000  1.8000  1.0800
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.9591]
_cell_length_b [8.3978]
_cell_length_c [7.9155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaTh2Se5]
_chemical_formula_sum '[La4 Th8 Se20]'
_cell_volume [861.4370]
_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
[
  La  La0  4  0.0050  0.7500  0.9194  1
  Th  Th1  8  0.1810  0.0010  0.4901  1
  Se  Se2  8  0.1108  0.0437  0.8392  1
  Se  Se3  4  0.0011  0.7500  0.5281  1
  Se  Se4  4  0.1834  0.7500  0.1802  1
  Se  Se5  4  0.2147  0.2500  0.2087  1
]