data_[Hf16In4Fe4]
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
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.0722]
_cell_length_b [12.0677]
_cell_length_c [5.4446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hf4InFe]
_chemical_formula_sum '[Hf16 In4 Fe4]'
_cell_volume [500.8694]
_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  8  0.1104  0.1731  0.5618  1.0
  Hf  Hf1  8  0.2282  0.4181  0.8618  1.0
  In  In2  4  0.0000  0.3803  0.2500  1.0
  Fe  Fe3  4  0.0000  0.0002  0.7500  1.0
]