data_[Hf8Zr8Sc12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [8.7181]
_cell_length_b [8.7181]
_cell_length_c [8.7181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [Hf2Zr2Sc3]
_chemical_formula_sum '[Hf8 Zr8 Sc12]'
_cell_volume [662.6259]
_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
[
  Hf  Hf0  8  0.1551  0.3449  0.6551  1
  Zr  Zr1  8  0.0491  0.0491  0.0491  1
  Sc  Sc2  12  0.0000  0.2500  0.3285  1
]