data_[Ba4Hg2I4O4]
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
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6141]
_cell_length_b [4.4696]
_cell_length_c [9.0097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.3220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Hg(IO)2]
_chemical_formula_sum '[Ba4 Hg2 I4 O4]'
_cell_volume [429.2602]
_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  0.2000  0.0000  0.7797  1.0
  Hg  Hg1  2  0.0000  0.0000  0.0000  1.0
  I  I2  4  0.0753  0.5000  0.3602  1.0
  O  O3  4  0.1814  0.0000  0.0611  1.0
]