data_[Hf36Sb18Ru3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sb  2.0500  1.4500  0.8300
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.3048]
_cell_length_b [12.3048]
_cell_length_c [10.6008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Hf12Sb6Ru]
_chemical_formula_sum '[Hf36 Sb18 Ru3]'
_cell_volume [1390.0043]
_cell_formula_units_Z [3]
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  18  0.0242  0.8608  0.3746  1
  Hf  Hf1  18  0.0721  0.8747  0.8749  1
  Sb  Sb2  18  0.0314  0.7420  0.6308  1
  Ru  Ru3  3  0.0000  0.0000  0.0000  1
]