data_[Hf4Zr12Al8]
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
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1211]
_cell_length_b [3.1264]
_cell_length_c [19.6114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HfZr3Al2]
_chemical_formula_sum '[Hf4 Zr12 Al8]'
_cell_volume [497.9398]
_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  0.0478  0.7500  0.4343  1
  Zr  Zr1  4  0.0105  0.2500  0.8400  1
  Zr  Zr2  4  0.1386  0.7500  0.9621  1
  Zr  Zr3  4  0.1432  0.2500  0.6991  1
  Al  Al4  4  0.1789  0.2500  0.3116  1
  Al  Al5  4  0.2365  0.2500  0.0806  1
]