data_[Cs12Fe4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Fe  1.8300  1.4000  0.8525
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [10.5315]
_cell_length_b [10.5315]
_cell_length_c [16.3415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Cs3FeI5]
_chemical_formula_sum '[Cs12 Fe4 I20]'
_cell_volume [1812.4751]
_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  0.1601  0.6601  0.5000  1
  Cs  Cs1  4  0.0000  0.0000  0.2500  1
  Fe  Fe2  4  0.0000  0.5000  0.2500  1
  I  I3  16  0.1419  0.3581  0.3452  1
  I  I4  4  0.0000  0.0000  0.0000  1
]