data_[Cs4Hg6I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.6379]
_cell_length_b [22.7878]
_cell_length_c [8.1661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6459]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cs2Hg3I8]
_chemical_formula_sum '[Cs4 Hg6 I16]'
_cell_volume [1338.5728]
_cell_formula_units_Z [2]
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
[
  Cs  Cs0  4  0.2835  0.3648  0.4621  1.0
  Hg  Hg1  4  0.1299  0.1916  0.0886  1.0
  Hg  Hg2  2  0.4695  0.5000  0.9787  1.0
  I  I3  4  0.2134  0.0961  0.9052  1.0
  I  I4  4  0.2225  0.3041  0.9605  1.0
  I  I5  4  0.2810  0.1899  0.4472  1.0
  I  I6  2  0.0385  0.0000  0.3295  1.0
  I  I7  2  0.1458  0.5000  0.7003  1.0
]