data_[Cs8Hg12I36]
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 [C2/m]
_cell_length_a [10.7826]
_cell_length_b [24.2387]
_cell_length_c [11.8263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4276]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2(HgI3)3]
_chemical_formula_sum '[Cs8 Hg12 I36]'
_cell_volume [3029.5976]
_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
[
  Cs  Cs0  8  0.1641  0.3521  0.8423  1
  Hg  Hg1  8  0.1414  0.1506  0.6586  1
  Hg  Hg2  4  0.1790  0.0000  0.3635  1
  I  I3  8  0.0133  0.9150  0.2225  1
  I  I4  8  0.1859  0.2944  0.1622  1
  I  I5  8  0.2083  0.5886  0.4677  1
  I  I6  4  0.0000  0.2293  0.5000  1
  I  I7  4  0.0868  0.5000  0.7292  1
  I  I8  4  0.2290  0.5000  0.9970  1
]