data_[Cs2Hg4I8]
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 [P1]
_cell_length_a [8.7808]
_cell_length_b [9.2402]
_cell_length_c [11.3460]
_cell_angle_alpha [73.1604]
_cell_angle_beta [70.8338]
_cell_angle_gamma [62.7437]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs(HgI2)2]
_chemical_formula_sum '[Cs2 Hg4 I8]'
_cell_volume [762.2780]
_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  1  0.6641  0.7574  0.5795  1.0
  Cs  Cs1  1  0.8967  0.9572  0.9385  1.0
  Hg  Hg2  1  0.2205  0.2858  0.9929  1.0
  Hg  Hg3  1  0.2515  0.3330  0.3421  1.0
  Hg  Hg4  1  0.3351  0.4204  0.7518  1.0
  Hg  Hg5  1  0.4486  0.6774  0.1449  1.0
  I  I6  1  0.0865  0.1885  0.2601  1.0
  I  I7  1  0.0986  0.6950  0.2887  1.0
  I  I8  1  0.1373  0.7423  0.6476  1.0
  I  I9  1  0.2767  0.2098  0.5928  1.0
  I  I10  1  0.3904  0.8817  0.9107  1.0
  I  I11  1  0.5703  0.3177  0.1448  1.0
  I  I12  1  0.6693  0.7277  0.2374  1.0
  I  I13  1  0.7044  0.3062  0.6683  1.0
]