data_[Hf2B2Ru6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  B  2.0400  0.8500  0.4100
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.3359]
_cell_length_b [4.3359]
_cell_length_c [8.5332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [HfBRu3]
_chemical_formula_sum '[Hf2 B2 Ru6]'
_cell_volume [138.9318]
_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  0.3333  0.6667  0.7500  1
  B  B1  2  0.0000  0.0000  0.0000  1
  Ru  Ru2  4  0.3333  0.6667  0.0874  1
  Ru  Ru3  2  0.0000  0.0000  0.2500  1
]