data_[Ba8Hg8Se8O8]
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
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.8375]
_cell_length_b [8.0397]
_cell_length_c [13.6336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [BaHgSeO]
_chemical_formula_sum '[Ba8 Hg8 Se8 O8]'
_cell_volume [859.0697]
_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
[
  Ba  Ba0  8  0.1238  0.0730  0.2076  1
  Hg  Hg1  8  0.0213  0.7276  0.0457  1
  Se  Se2  8  0.2355  0.5563  0.4634  1
  O  O3  8  0.1023  0.7456  0.2056  1
]