data_[Hf2Ti12In2]
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
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.7022]
_cell_length_b [6.2945]
_cell_length_c [9.9748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [HfTi6In]
_chemical_formula_sum '[Hf2 Ti12 In2]'
_cell_volume [295.2339]
_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  2  0.5000  0.0000  0.3946  1
  Ti  Ti1  4  0.0000  0.2213  0.8498  1
  Ti  Ti2  4  0.5000  0.2206  0.6531  1
  Ti  Ti3  2  0.0000  0.0000  0.5822  1
  Ti  Ti4  2  0.5000  0.0000  0.9061  1
  In  In5  2  0.0000  0.0000  0.1108  1
]