data_[Cs3Na9Fe12I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Na  0.9300  1.8000  1.1600
  Fe  1.8300  1.4000  0.8525
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [16.2488]
_cell_length_b [16.2488]
_cell_length_c [12.7430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [CsNa3(FeI3)4]
_chemical_formula_sum '[Cs3 Na9 Fe12 I36]'
_cell_volume [2913.6937]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1
  Na  Na1  9  0.0000  0.5556  0.0000  1
  Fe  Fe2  9  0.0000  0.4382  0.5000  1
  Fe  Fe3  3  0.0000  0.0000  0.5000  1
  I  I4  18  0.0481  0.2218  0.1739  1
  I  I5  9  0.0000  0.5951  0.5000  1
  I  I6  9  0.0000  0.8436  0.5000  1
]