data_[Hf9Zr3Al24]
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 [R3m]
_cell_length_a [5.2919]
_cell_length_b [5.2919]
_cell_length_c [25.8936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Hf3ZrAl8]
_chemical_formula_sum '[Hf9 Zr3 Al24]'
_cell_volume [627.9793]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.5003  1.0
  Hf  Hf1  3  0.0000  0.0000  0.6249  1.0
  Hf  Hf2  3  0.0000  0.0000  0.9996  1.0
  Zr  Zr3  3  0.0000  0.0000  0.1251  1.0
  Al  Al4  9  0.0002  0.5001  0.5627  1.0
  Al  Al5  9  0.1667  0.3334  0.3956  1.0
  Al  Al6  3  0.0000  0.0000  0.3125  1.0
  Al  Al7  3  0.0000  0.0000  0.8126  1.0
]