data_[Pr4Sm6Th2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sm  1.1700  1.8500  1.2290
  Th  1.3000  1.8000  1.0800
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.3563]
_cell_length_b [4.1974]
_cell_length_c [8.4482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6612]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr2Sm3ThSe6]
_chemical_formula_sum '[Pr4 Sm6 Th2 Se12]'
_cell_volume [632.5039]
_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
[
  Pr  Pr0  4  0.1652  0.0000  0.3306  1
  Sm  Sm1  4  0.1674  0.0000  0.8350  1
  Sm  Sm2  2  0.0000  0.5000  0.5000  1
  Th  Th3  2  0.0000  0.5000  0.0000  1
  Se  Se4  4  0.0028  0.0000  0.7478  1
  Se  Se5  4  0.1659  0.5000  0.5879  1
  Se  Se6  4  0.1676  0.5000  0.0781  1
]