data_[Sm4Sc8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.1009]
_cell_length_b [12.8790]
_cell_length_c [5.6915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SmSc2Se3]
_chemical_formula_sum '[Sm4 Sc8 Se12]'
_cell_volume [740.4002]
_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  0.0000  0.4092  0.2500  1
  Sc  Sc1  8  0.1777  0.0000  0.0000  1
  Se  Se2  8  0.1556  0.3904  0.7500  1
  Se  Se3  4  0.0000  0.1063  0.7500  1
]