data_[Hf8Zr2Sc2]
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 [P2_1/m]
_cell_length_a [5.5582]
_cell_length_b [6.3161]
_cell_length_c [7.8161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Hf4ZrSc]
_chemical_formula_sum '[Hf8 Zr2 Sc2]'
_cell_volume [274.3834]
_cell_formula_units_Z [2]
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  0.1621  0.5018  0.6655  1.0
  Hf  Hf1  2  0.0025  0.2500  0.0022  1.0
  Hf  Hf2  2  0.3271  0.2500  0.3380  1.0
  Zr  Zr3  2  0.3297  0.7500  0.3386  1.0
  Sc  Sc4  2  0.5000  0.0000  0.0000  1.0
]