data_[Sn16Hg4I32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [13.6834]
_cell_length_b [13.6834]
_cell_length_c [13.6834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Sn4HgI8]
_chemical_formula_sum '[Sn16 Hg4 I32]'
_cell_volume [2562.0441]
_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
[
  Sn  Sn0  16  0.1263  0.1263  0.3737  1.0
  Hg  Hg1  4  0.2500  0.2500  0.7500  1.0
  I  I2  16  0.1087  0.1087  0.6087  1.0
  I  I3  16  0.1344  0.1344  0.1344  1.0
]