data_[Hf10Sc2]
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 [C2/m]
_cell_length_a [10.0231]
_cell_length_b [4.5027]
_cell_length_c [6.3349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2486]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf5Sc]
_chemical_formula_sum '[Hf10 Sc2]'
_cell_volume [271.5189]
_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  4  0.1675  0.5000  0.8280  1.0
  Hf  Hf1  4  0.1692  0.5000  0.3387  1.0
  Hf  Hf2  2  0.0000  0.0000  0.5000  1.0
  Sc  Sc3  2  0.0000  0.0000  0.0000  1.0
]