data_[Cs8I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [12.6595]
_cell_length_b [12.8719]
_cell_length_c [18.7307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [CsI]
_chemical_formula_sum '[Cs8 I8]'
_cell_volume [3052.1964]
_cell_formula_units_Z [8]
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  0.2094  0.2500  0.5996  1
  I  I1  4  0.0000  0.2500  0.4467  1
  I  I2  4  0.2500  0.0000  0.5000  1
]