data_[Hf26In6]
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 [Amm2]
_cell_length_a [8.6393]
_cell_length_b [9.1168]
_cell_length_c [9.0134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Hf13In3]
_chemical_formula_sum '[Hf26 In6]'
_cell_volume [709.9209]
_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  0.2479  0.2457  0.2493  1.0
  Hf  Hf1  4  0.0000  0.2413  0.5024  1.0
  Hf  Hf2  4  0.2547  0.0000  0.4993  1.0
  Hf  Hf3  4  0.5000  0.2483  0.4994  1.0
  Hf  Hf4  2  0.0000  0.0000  0.2525  1.0
  Hf  Hf5  2  0.5000  0.0000  0.2551  1.0
  Hf  Hf6  2  0.5000  0.0000  0.7438  1.0
  In  In7  4  0.2512  0.0000  0.9998  1.0
  In  In8  2  0.0000  0.0000  0.7494  1.0
]