data_[Pm4Th4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pm  1.1300  1.8500  1.1100
  Th  1.3000  1.8000  1.0800
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.0020]
_cell_length_b [4.1250]
_cell_length_c [16.2048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PmThSe3]
_chemical_formula_sum '[Pm4 Th4 Se12]'
_cell_volume [534.8849]
_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
[
  Pm  Pm0  4  0.0870  0.2500  0.7897  1
  Th  Th1  4  0.2480  0.7500  0.5408  1
  Se  Se2  4  0.0096  0.2500  0.6005  1
  Se  Se3  4  0.1236  0.7500  0.9254  1
  Se  Se4  4  0.1817  0.2500  0.2218  1
]