data_[Hg6I4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Pmma]
_cell_length_a [6.7659]
_cell_length_b [20.2109]
_cell_length_c [11.0815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Hg3(IO)2]
_chemical_formula_sum '[Hg6 I4 O4]'
_cell_volume [1515.3445]
_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
[
  Hg  Hg0  4  0.0000  0.1235  0.0000  1
  Hg  Hg1  2  0.2500  0.0000  0.3255  1
  I  I2  4  0.2500  0.1289  0.3267  1
  O  O3  4  0.2500  0.1228  0.9014  1
]