data_[Hf8Sc8]
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 [P2_12_12_1]
_cell_length_a [5.6145]
_cell_length_b [6.4633]
_cell_length_c [10.2458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [HfSc]
_chemical_formula_sum '[Hf8 Sc8]'
_cell_volume [371.8011]
_cell_formula_units_Z [8]
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  4  0.0077  0.8766  0.2498  1.0
  Hf  Hf1  4  0.1708  0.1314  0.4983  1.0
  Sc  Sc2  4  0.0039  0.8753  0.7492  1.0
  Sc  Sc3  4  0.1650  0.6220  0.4979  1.0
]