data_[Cs12Hg4I24]
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 [Cmc2_1]
_cell_length_a [16.5845]
_cell_length_b [21.2294]
_cell_length_c [6.8115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cs3HgI6]
_chemical_formula_sum '[Cs12 Hg4 I24]'
_cell_volume [2398.1856]
_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  0.1834  0.1201  0.4789  1
  Cs  Cs1  4  0.0000  0.3816  0.4488  1
  Hg  Hg2  4  0.0000  0.2034  0.0489  1
  I  I3  8  0.1452  0.2686  0.1597  1
  I  I4  8  0.1606  0.4986  0.7159  1
  I  I5  4  0.0000  0.0731  0.1447  1
  I  I6  4  0.0000  0.2128  0.6339  1
]