data_[Hf4Zr8]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5665]
_cell_length_b [5.1286]
_cell_length_c [9.7676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HfZr2]
_chemical_formula_sum '[Hf4 Zr8]'
_cell_volume [278.8450]
_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  4  0.1703  0.2500  0.8320  1.0
  Zr  Zr1  4  0.1624  0.2500  0.1669  1.0
  Zr  Zr2  4  0.1688  0.2500  0.5017  1.0
]