data_[Hf4Sc12In8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sc  1.3600  1.6000  0.8850
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.2139]
_cell_length_b [3.2582]
_cell_length_c [20.8247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HfSc3In2]
_chemical_formula_sum '[Hf4 Sc12 In8]'
_cell_volume [557.3222]
_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  0.0046  0.2500  0.5626  1
  Sc  Sc1  4  0.0872  0.2500  0.8406  1
  Sc  Sc2  4  0.1867  0.7500  0.9682  1
  Sc  Sc3  4  0.2136  0.2500  0.7041  1
  In  In4  4  0.1043  0.2500  0.3094  1
  In  In5  4  0.1653  0.2500  0.0903  1
]