data_[Hf2Sc13]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9954]
_cell_length_b [8.1684]
_cell_length_c [8.1977]
_cell_angle_alpha [65.4805]
_cell_angle_beta [81.4843]
_cell_angle_gamma [81.2367]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hf2Sc13]
_chemical_formula_sum '[Hf2 Sc13]'
_cell_volume [359.3898]
_cell_formula_units_Z [1]
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  2  0.1086  0.4486  0.7499  1.0
  Sc  Sc1  2  0.0841  0.7843  0.4253  1.0
  Sc  Sc2  2  0.1878  0.2100  0.1928  1.0
  Sc  Sc3  2  0.2841  0.6212  0.9895  1.0
  Sc  Sc4  2  0.3231  0.9419  0.6472  1.0
  Sc  Sc5  2  0.3892  0.4064  0.4034  1.0
  Sc  Sc6  2  0.4833  0.1725  0.8326  1.0
  Sc  Sc7  1  0.0000  0.0000  0.0000  1.0
]