data_[Sm4Th6Se16]
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 [C2/m]
_cell_length_a [14.8369]
_cell_length_b [8.4568]
_cell_length_c [6.9982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0385]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm2Th3Se8]
_chemical_formula_sum '[Sm4 Th6 Se16]'
_cell_volume [834.9166]
_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
[
  Sm  Sm0  4  0.2452  0.5000  0.6667  1
  Th  Th1  4  0.0000  0.2521  0.0000  1
  Th  Th2  2  0.0000  0.0000  0.5000  1
  Se  Se3  8  0.1265  0.2404  0.4193  1
  Se  Se4  4  0.1108  0.5000  0.8986  1
  Se  Se5  4  0.1248  0.0000  0.9223  1
]