data_[Hf6Ru6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.3511]
_cell_length_b [7.3511]
_cell_length_c [4.8636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [HfRu]
_chemical_formula_sum '[Hf6 Ru6]'
_cell_volume [227.6110]
_cell_formula_units_Z [6]
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  6  0.1104  0.7965  0.7500  1
  Ru  Ru1  6  0.1078  0.6204  0.2500  1
]