data_[Ba3Li36Hg18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [12.2618]
_cell_length_b [12.2618]
_cell_length_c [9.8380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba(Li2Hg)6]
_chemical_formula_sum '[Ba3 Li36 Hg18]'
_cell_volume [1280.9895]
_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
[
  Ba  Ba0  3  0.0000  0.0000  0.0000  1.0
  Li  Li1  18  0.0000  0.3847  0.5000  1.0
  Li  Li2  18  0.0937  0.9063  0.3430  1.0
  Hg  Hg3  18  0.0266  0.5133  0.2632  1.0
]