data_[Hf5Sc3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [5.4844]
_cell_length_b [5.4844]
_cell_length_c [20.0301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Hf5Sc3]
_chemical_formula_sum '[Hf5 Sc3]'
_cell_volume [521.7692]
_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
[
  Hf  Hf0  3  0.0000  0.3305  0.5133  1
  Hf  Hf1  2  0.3333  0.6667  0.3968  1
  Sc  Sc2  2  0.3333  0.6667  0.6392  1
  Sc  Sc3  1  0.0000  0.0000  0.3881  1
]