data_[Hg12I4]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5077]
_cell_length_b [4.4615]
_cell_length_c [9.4213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1009]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hg3I]
_chemical_formula_sum '[Hg12 I4]'
_cell_volume [522.2439]
_cell_formula_units_Z [4]
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  0.1154  0.0000  0.5708  1
  Hg  Hg1  4  0.1164  0.0000  0.0251  1
  Hg  Hg2  4  0.1360  0.5000  0.8019  1
  I  I3  4  0.1288  0.5000  0.3130  1
]