data_[Ba6Hg39]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.6324]
_cell_length_b [8.6324]
_cell_length_c [22.3550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Hg13]
_chemical_formula_sum '[Ba6 Hg39]'
_cell_volume [1442.6782]
_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  6  0.0000  0.0000  0.3484  1.0
  Hg  Hg1  18  0.0779  0.5389  0.8827  1.0
  Hg  Hg2  18  0.0992  0.5496  0.7376  1.0
  Hg  Hg3  3  -0.0000  -0.0000  0.5000  1.0
]