data_[Ti8Hg8O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Hg  2.0000  1.5000  1.2450
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.4844]
_cell_length_b [8.4844]
_cell_length_c [8.4844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TiHgO2]
_chemical_formula_sum '[Ti8 Hg8 O16]'
_cell_volume [610.7412]
_cell_formula_units_Z [8]
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
[
  Ti  Ti0  8  0.0000  0.0000  0.0000  1.0
  Hg  Hg1  8  0.0000  0.0000  0.5000  1.0
  O  O2  16  0.1250  0.1250  0.1250  1.0
]