data_[Cs12H8I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.7944]
_cell_length_b [10.7759]
_cell_length_c [8.3030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0798]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3(HI2)2]
_chemical_formula_sum '[Cs12 H8 I16]'
_cell_volume [1655.6160]
_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  0.1330  0.1227  0.1284  1
  Cs  Cs1  4  0.0000  0.4903  0.7500  1
  H  H2  8  0.1957  0.4993  0.3246  1
  I  I3  8  0.0601  0.2087  0.5223  1
  I  I4  8  0.1963  0.4849  0.0736  1
]