data_[Hf20Sc4Sn12]
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
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.9934]
_cell_length_b [6.9934]
_cell_length_c [17.2155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Hf5ScSn3]
_chemical_formula_sum '[Hf20 Sc4 Sn12]'
_cell_volume [841.9740]
_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  16  0.1947  0.3053  0.6286  1
  Hf  Hf1  4  0.0000  0.0000  0.0000  1
  Sc  Sc2  4  0.0000  0.5000  0.2500  1
  Sn  Sn3  8  0.1322  0.6322  0.5000  1
  Sn  Sn4  4  0.0000  0.0000  0.2500  1
]