data_[Hf4Nb4Al2]
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 [P4/mbm]
_cell_length_a [7.1155]
_cell_length_b [7.1155]
_cell_length_c [3.9975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Hf2Nb2Al]
_chemical_formula_sum '[Hf4 Nb4 Al2]'
_cell_volume [202.3904]
_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  0.1684  0.6684  0.5000  1
  Nb  Nb1  4  0.1359  0.3641  0.0000  1
  Al  Al2  2  0.0000  0.0000  0.0000  1
]