data_[Hg16Sb4As4I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Sb  2.0500  1.4500  0.8300
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [16.3164]
_cell_length_b [9.1866]
_cell_length_c [11.4195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.4127]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Hg4SbAsI2]
_chemical_formula_sum '[Hg16 Sb4 As4 I8]'
_cell_volume [1243.4201]
_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  0.0210  0.2323  0.2879  1.0
  Hg  Hg1  4  0.1338  0.8584  0.9454  1.0
  Hg  Hg2  4  0.1826  0.8839  0.3140  1.0
  Hg  Hg3  4  0.2345  0.5271  0.2052  1.0
  Sb  Sb4  4  0.0456  0.9459  0.3678  1.0
  As  As5  4  0.2026  0.2912  0.7531  1.0
  I  I6  4  0.0522  0.5273  0.2806  1.0
  I  I7  4  0.1957  0.2339  0.1456  1.0
]