data_[Sm4Th4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Pnma]
_cell_length_a [8.0096]
_cell_length_b [4.1062]
_cell_length_c [16.1683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SmThSe3]
_chemical_formula_sum '[Sm4 Th4 Se12]'
_cell_volume [531.7637]
_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
[
  Sm  Sm0  4  0.0846  0.2500  0.7887  1
  Th  Th1  4  0.2485  0.7500  0.5405  1
  Se  Se2  4  0.0098  0.2500  0.6006  1
  Se  Se3  4  0.1230  0.7500  0.9243  1
  Se  Se4  4  0.1829  0.2500  0.2222  1
]