data_[Hf6Ti6]
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
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.1102]
_cell_length_b [14.7090]
_cell_length_c [5.2231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [HfTi]
_chemical_formula_sum '[Hf6 Ti6]'
_cell_volume [238.9467]
_cell_formula_units_Z [6]
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  0.1677  0.7915  1.0
  Hf  Hf1  2  0.0000  0.0000  0.1572  1.0
  Ti  Ti2  4  0.5000  0.1604  0.3060  1.0
  Ti  Ti3  2  0.5000  0.0000  0.6458  1.0
]