data_[Hf4Ti20In12]
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 [I4/mcm]
_cell_length_a [7.3143]
_cell_length_b [7.3143]
_cell_length_c [13.5637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [HfTi5In3]
_chemical_formula_sum '[Hf4 Ti20 In12]'
_cell_volume [725.6484]
_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  0.5000  0.2500  1
  Ti  Ti1  16  0.2131  0.2869  0.6444  1
  Ti  Ti2  4  0.0000  0.0000  0.0000  1
  In  In3  8  0.1233  0.6233  0.5000  1
  In  In4  4  0.0000  0.0000  0.2500  1
]