data_[Ba4Li12Hg8]
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 [C2/m]
_cell_length_a [16.5832]
_cell_length_b [4.6891]
_cell_length_c [9.0452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1348]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaLi3Hg2]
_chemical_formula_sum '[Ba4 Li12 Hg8]'
_cell_volume [631.4567]
_cell_formula_units_Z [4]
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  4  0.1481  0.0000  0.0664  1.0
  Li  Li1  4  0.0347  0.0000  0.3733  1.0
  Li  Li2  4  0.0854  0.5000  0.6493  1.0
  Li  Li3  4  0.1895  0.5000  0.4631  1.0
  Hg  Hg4  4  0.0248  0.5000  0.1951  1.0
  Hg  Hg5  4  0.1824  0.0000  0.6745  1.0
]