data_[Hg2H2S2I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  H  2.2000  0.2500  0.0000
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.6889]
_cell_length_b [4.1840]
_cell_length_c [7.7582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3988]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [HgHSI]
_chemical_formula_sum '[Hg2 H2 S2 I2]'
_cell_volume [235.4633]
_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  0.4012  0.0000  0.3147  1.0
  H  H1  2  0.0704  0.0000  0.6653  1.0
  S  S2  2  0.3896  0.5000  0.5020  1.0
  I  I3  2  0.4380  0.0000  0.9883  1.0
]