data_[Sm4Ti4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.2651]
_cell_length_b [3.8724]
_cell_length_c [13.8892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SmTiSe3]
_chemical_formula_sum '[Sm4 Ti4 Se12]'
_cell_volume [444.5333]
_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  0.0864  0.7500  0.3296  1
  Ti  Ti1  4  0.1429  0.2500  0.0445  1
  Se  Se2  4  0.0248  0.2500  0.8798  1
  Se  Se3  4  0.1568  0.2500  0.4912  1
  Se  Se4  4  0.1971  0.7500  0.7089  1
]