data_[Li36Er3Hg18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Er  1.2400  1.7500  1.0300
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.1380]
_cell_length_b [10.1380]
_cell_length_c [12.9923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li12ErHg6]
_chemical_formula_sum '[Li36 Er3 Hg18]'
_cell_volume [1156.4414]
_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
[
  Li  Li0  18  0.0409  0.1950  0.7974  1.0
  Li  Li1  18  0.0568  0.8247  0.4193  1.0
  Er  Er2  3  0.0000  0.0000  0.0000  1.0
  Hg  Hg3  18  0.0089  0.4228  0.7116  1.0
]