data_[Hf8Zr12]
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 [C2/c]
_cell_length_a [10.7801]
_cell_length_b [5.5691]
_cell_length_c [8.2636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8609]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hf2Zr3]
_chemical_formula_sum '[Hf8 Zr12]'
_cell_volume [463.5849]
_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  0.1001  0.3344  0.9498  1.0
  Zr  Zr1  8  0.1983  0.1659  0.6497  1.0
  Zr  Zr2  4  0.0000  0.1702  0.2500  1.0
]