data_[Pr6Sm4Th2Se12]
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 [18.3866]
_cell_length_b [4.2187]
_cell_length_c [8.4717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr3Sm2ThSe6]
_chemical_formula_sum '[Pr6 Sm4 Th2 Se12]'
_cell_volume [639.9148]
_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  0.1653  0.0000  0.8340  1
  Pr  Pr1  2  0.0000  0.5000  0.5000  1
  Sm  Sm2  4  0.1658  0.0000  0.3311  1
  Th  Th3  2  0.0000  0.5000  0.0000  1
  Se  Se4  4  0.0020  0.0000  0.2495  1
  Se  Se5  4  0.1667  0.5000  0.0888  1
  Se  Se6  4  0.1693  0.5000  0.5788  1
]