data_[Cs12H4I8]
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 [Cmc2_1]
_cell_length_a [18.0022]
_cell_length_b [10.7550]
_cell_length_c [7.7947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cs3HI2]
_chemical_formula_sum '[Cs12 H4 I8]'
_cell_volume [1509.1632]
_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  0.1437  0.3142  0.0030  1.0
  Cs  Cs1  4  0.0000  0.1135  0.5768  1.0
  H  H2  4  0.0000  0.1546  0.9602  1.0
  I  I3  8  0.1609  0.3294  0.4995  1.0
]