data_[Hf16Ti2Al4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.6681]
_cell_length_b [13.3559]
_cell_length_c [5.1336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2446]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf8TiAl2]
_chemical_formula_sum '[Hf16 Ti2 Al4]'
_cell_volume [467.4266]
_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  8  0.2121  0.1135  0.1526  1
  Hf  Hf1  4  0.0000  0.2118  0.5000  1
  Hf  Hf2  4  0.1028  0.5000  0.2910  1
  Ti  Ti3  2  0.0000  0.0000  0.5000  1
  Al  Al4  4  0.0000  0.3025  0.0000  1
]