data_[Hg16As8I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.9866]
_cell_length_b [10.1729]
_cell_length_c [9.0442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5083]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hg4As2I3]
_chemical_formula_sum '[Hg16 As8 I12]'
_cell_volume [1376.2658]
_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  8  0.0523  0.2241  0.9756  1.0
  Hg  Hg1  8  0.2320  0.0293  0.7047  1.0
  As  As2  8  0.2148  0.1384  0.9741  1.0
  I  I3  8  0.1197  0.2065  0.4226  1.0
  I  I4  4  0.0000  0.4340  0.7500  1.0
]