data_[Ba3Li3Sn6Hg12]
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
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.2198]
_cell_length_b [5.2198]
_cell_length_c [27.2782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaLi(SnHg2)2]
_chemical_formula_sum '[Ba3 Li3 Sn6 Hg12]'
_cell_volume [643.6477]
_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
  Li  Li1  3  -0.0000  -0.0000  0.5000  1
  Sn  Sn2  6  0.0000  0.0000  0.2458  1
  Hg  Hg3  6  0.0000  0.0000  0.1341  1
  Hg  Hg4  6  0.0000  0.0000  0.3949  1
]