data_[Hf6Al2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.1174]
_cell_length_b [10.0546]
_cell_length_c [5.3039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Hf3Al]
_chemical_formula_sum '[Hf6 Al2]'
_cell_volume [166.2463]
_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  0.2597  0.6609  1
  Hf  Hf1  2  0.0000  0.5000  0.0169  1
  Al  Al2  2  0.0000  0.0000  0.9946  1
]