data_[Hf4In6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [P4/m]
_cell_length_a [6.9872]
_cell_length_b [6.9872]
_cell_length_c [4.5050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [83]
_chemical_formula_structural [Hf2In3]
_chemical_formula_sum '[Hf4 In6]'
_cell_volume [219.9344]
_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  0.1192  0.6983  0.5000  1
  In  In1  4  0.1862  0.3954  0.0000  1
  In  In2  1  0.0000  0.0000  0.0000  1
  In  In3  1  0.5000  0.5000  0.5000  1
]