data_[Sm36Y18Sc3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Y  1.2200  1.8000  1.0400
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [16.0524]
_cell_length_b [16.0524]
_cell_length_c [8.9840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sm12Y6Sc]
_chemical_formula_sum '[Sm36 Y18 Sc3]'
_cell_volume [2004.8494]
_cell_formula_units_Z [3]
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  18  0.0000  0.3903  0.5000  1
  Sm  Sm1  18  0.0827  0.1653  0.1684  1
  Y  Y2  18  0.0772  0.5386  0.1811  1
  Sc  Sc3  3  0.0000  0.0000  0.0000  1
]