data_[La36Hg18Ru3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  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 [12.6135]
_cell_length_b [12.6135]
_cell_length_c [13.7485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [La12Hg6Ru]
_chemical_formula_sum '[La36 Hg18 Ru3]'
_cell_volume [1894.3369]
_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
[
  La  La0  18  0.0357  0.1898  0.3854  1.0
  La  La1  18  0.0421  0.8486  0.8773  1.0
  Hg  Hg2  18  0.0074  0.4021  0.2561  1.0
  Ru  Ru3  3  0.0000  0.0000  0.0000  1.0
]