data_[Hf36Sn18Ru3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sn  1.9600  1.4500  0.8300
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.1252]
_cell_length_b [12.1252]
_cell_length_c [10.9545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Hf12Sn6Ru]
_chemical_formula_sum '[Hf36 Sn18 Ru3]'
_cell_volume [1394.7734]
_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  0.0246  0.1638  0.3780  1
  Hf  Hf1  18  0.0698  0.1893  0.8650  1
  Sn  Sn2  18  0.0366  0.4069  0.2970  1
  Ru  Ru3  3  0.0000  0.0000  0.0000  1
]