data_[Hf2Ta8Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ta  1.5000  1.4500  0.8200
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.8143]
_cell_length_b [4.8143]
_cell_length_c [13.0153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Hf(Ta2Ru)2]
_chemical_formula_sum '[Hf2 Ta8 Ru4]'
_cell_volume [301.6657]
_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  2  0.0000  0.0000  0.0000  1
  Ta  Ta1  4  0.0000  0.0000  0.2068  1
  Ta  Ta2  4  0.0000  0.5000  0.0000  1
  Ru  Ru3  4  0.0000  0.0000  0.3889  1
]