data_[Sm2Th6Se12]
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 [P2_1/m]
_cell_length_a [11.5487]
_cell_length_b [4.2341]
_cell_length_c [11.8510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sm(ThSe2)3]
_chemical_formula_sum '[Sm2 Th6 Se12]'
_cell_volume [561.4847]
_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  2  0.0387  0.2500  0.6949  1
  Th  Th1  2  0.1687  0.2500  0.0568  1
  Th  Th2  2  0.3113  0.7500  0.4858  1
  Th  Th3  2  0.3931  0.2500  0.8457  1
  Se  Se4  2  0.0654  0.7500  0.8887  1
  Se  Se5  2  0.1169  0.2500  0.4579  1
  Se  Se6  2  0.2038  0.7500  0.2348  1
  Se  Se7  2  0.2381  0.7500  0.7093  1
  Se  Se8  2  0.4265  0.2500  0.1033  1
  Se  Se9  2  0.4688  0.2500  0.6161  1
]