data_[Ba12Hg6O2]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1003]
_cell_length_b [8.8247]
_cell_length_c [13.2147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.2187]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6Hg3O]
_chemical_formula_sum '[Ba12 Hg6 O2]'
_cell_volume [807.8360]
_cell_formula_units_Z [2]
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  0.0897  0.5326  0.7235  1.0
  Ba  Ba1  4  0.2016  0.2036  0.5620  1.0
  Ba  Ba2  4  0.3600  0.6619  0.5587  1.0
  Hg  Hg3  4  0.3052  0.6111  0.2580  1.0
  Hg  Hg4  2  0.5000  0.0000  0.5000  1.0
  O  O5  2  0.0000  0.0000  0.0000  1.0
]