data_[Hf6Nb8Al8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Nb  1.6000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.7509]
_cell_length_b [5.7469]
_cell_length_c [15.3170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Hf3(NbAl)4]
_chemical_formula_sum '[Hf6 Nb8 Al8]'
_cell_volume [418.1943]
_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  0.0000  0.0000  0.1162  1
  Hf  Hf1  2  0.0000  0.5000  0.0000  1
  Nb  Nb2  4  0.0000  0.2695  0.5000  1
  Nb  Nb3  4  0.0000  0.5000  0.1781  1
  Al  Al4  8  0.0000  0.2371  0.3219  1
]