data_[Hg4C4I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  C  2.5500  0.7000  0.3000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.5637]
_cell_length_b [7.3640]
_cell_length_c [6.0461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.2232]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HgCI2]
_chemical_formula_sum '[Hg4 C4 I8]'
_cell_volume [691.8475]
_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  0.2500  0.2500  0.5000  1
  C  C1  4  0.2276  0.5000  0.3237  1
  I  I2  4  0.0906  0.5000  0.2079  1
  I  I3  4  0.1867  0.0000  0.9529  1
]