data_[Hf8Nb4Al8]
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 [Cmcm]
_cell_length_a [5.4923]
_cell_length_b [14.2869]
_cell_length_c [5.1637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Hf2NbAl2]
_chemical_formula_sum '[Hf8 Nb4 Al8]'
_cell_volume [405.1788]
_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  0.0000  0.1909  0.2500  1
  Hf  Hf1  4  0.0000  0.4273  0.7500  1
  Nb  Nb2  4  0.0000  0.0000  0.0000  1
  Al  Al3  8  0.2419  0.3632  0.2500  1
]