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 [7.4939]
_cell_length_b [22.3617]
_cell_length_c [7.8900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1981]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cs2Hg3I8]
_chemical_formula_sum '[Cs4 Hg6 I16]'
_cell_volume [1248.6564]
_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  0.2315  0.1331  0.5446  1
  Hg  Hg1  4  0.3703  0.6922  0.9174  1
  Hg  Hg2  2  0.0173  0.0000  0.0081  1
  I  I3  4  0.2293  0.3067  0.5496  1
  I  I4  4  0.2768  0.4043  0.0982  1
  I  I5  4  0.2809  0.1936  0.0513  1
  I  I6  2  0.3552  0.0000  0.2791  1
  I  I7  2  0.4306  0.5000  0.6449  1
]