data_[Sm4Th1Sc2]
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
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.5275]
_cell_length_b [7.6383]
_cell_length_c [8.2179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Sm4ThSc2]
_chemical_formula_sum '[Sm4 Th1 Sc2]'
_cell_volume [221.4229]
_cell_formula_units_Z [1]
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  0.5000  0.2256  0.2199  1
  Th  Th1  1  0.0000  0.5000  0.5000  1
  Sc  Sc2  1  0.0000  0.0000  0.5000  1
  Sc  Sc3  1  0.0000  0.5000  0.0000  1
]