data_[Li36Zn3Hg18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Zn  1.6500  1.3500  0.8800
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.0600]
_cell_length_b [10.0600]
_cell_length_c [12.1760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li12ZnHg6]
_chemical_formula_sum '[Li36 Zn3 Hg18]'
_cell_volume [1067.1582]
_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  0.0350  0.8476  0.8169  1
  Li  Li1  18  0.0591  0.2156  0.4119  1
  Zn  Zn2  3  0.0000  0.0000  0.0000  1
  Hg  Hg3  18  0.0136  0.5879  0.7114  1
]