data_[Pr4Th8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Th  1.3000  1.8000  1.0800
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.3355]
_cell_length_b [5.9726]
_cell_length_c [12.8236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PrTh2Se3]
_chemical_formula_sum '[Pr4 Th8 Se12]'
_cell_volume [638.4083]
_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
[
  Pr  Pr0  4  0.1263  0.7500  0.0799  1
  Th  Th1  4  0.1230  0.7500  0.4167  1
  Th  Th2  4  0.1244  0.7500  0.7522  1
  Se  Se3  4  0.1223  0.2500  0.4153  1
  Se  Se4  4  0.1254  0.2500  0.7512  1
  Se  Se5  4  0.1291  0.2500  0.0841  1
]