data_[Hf10Sc2Ru12]
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
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.5755]
_cell_length_b [13.7522]
_cell_length_c [6.4729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Hf5ScRu6]
_chemical_formula_sum '[Hf10 Sc2 Ru12]'
_cell_volume [407.2951]
_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  0.0000  0.3337  0.5000  1
  Hf  Hf1  4  0.0000  0.3347  0.0000  1
  Hf  Hf2  2  0.0000  0.0000  0.5000  1
  Sc  Sc3  2  0.0000  0.0000  0.0000  1
  Ru  Ru4  8  0.0000  0.1678  0.2508  1
  Ru  Ru5  4  0.0000  0.5000  0.2524  1
]