data_[Hg2S2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0701]
_cell_length_b [7.3616]
_cell_length_c [5.1711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8392]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HgSO6]
_chemical_formula_sum '[Hg2 S2 O12]'
_cell_volume [233.4604]
_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  2  0.0000  0.5000  0.5000  1
  S  S1  2  0.0000  0.0000  0.0000  1
  O  O2  8  0.0626  0.1520  0.2477  1
  O  O3  4  0.2462  0.5000  0.9441  1
]