data_[Tb36Hg18Ru3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Hg  2.0000  1.5000  1.2450
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.0409]
_cell_length_b [12.0409]
_cell_length_c [13.3036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tb12Hg6Ru]
_chemical_formula_sum '[Tb36 Hg18 Ru3]'
_cell_volume [1670.3820]
_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
[
  Tb  Tb0  18  0.0336  0.1902  0.8767  1
  Tb  Tb1  18  0.0361  0.8474  0.3902  1
  Hg  Hg2  18  0.0058  0.6081  0.2573  1
  Ru  Ru3  3  0.0000  0.0000  0.0000  1
]