data_[Hf6Zr16]
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/m]
_cell_length_a [6.2247]
_cell_length_b [9.1974]
_cell_length_c [9.2851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5738]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf3Zr8]
_chemical_formula_sum '[Hf6 Zr16]'
_cell_volume [516.7375]
_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  0.2500  0.2500  0.5000  1
  Hf  Hf1  2  0.0000  0.5000  0.0000  1
  Zr  Zr2  8  0.1689  0.2051  0.1441  1
  Zr  Zr3  4  0.0473  0.5000  0.6624  1
  Zr  Zr4  4  0.0663  0.0000  0.6779  1
]