data_[Sm4Y4Sc12]
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 [C2/m]
_cell_length_a [17.3259]
_cell_length_b [4.7796]
_cell_length_c [6.8116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3043]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SmYSc3]
_chemical_formula_sum '[Sm4 Y4 Sc12]'
_cell_volume [554.9753]
_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  0.1003  0.5000  0.5457  1.0
  Y  Y1  4  0.2000  0.0000  0.8498  1.0
  Sc  Sc2  4  0.0024  0.0000  0.2437  1.0
  Sc  Sc3  4  0.0953  0.5000  0.0469  1.0
  Sc  Sc4  4  0.1978  0.0000  0.3470  1.0
]