data_[Hf12Zr8Al16]
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 [Cmce]
_cell_length_a [5.8983]
_cell_length_b [15.4631]
_cell_length_c [8.1466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Hf3(ZrAl2)2]
_chemical_formula_sum '[Hf12 Zr8 Al16]'
_cell_volume [743.0123]
_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  0.2500  0.2098  0.7500  1
  Hf  Hf1  4  0.0000  0.0000  0.0000  1
  Zr  Zr2  8  0.0000  0.1130  0.4109  1
  Al  Al3  8  0.0000  0.1769  0.0559  1
  Al  Al4  8  0.2500  0.0327  0.7500  1
]