data_[Cs4Ba2Fe2Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ba  0.8900  2.1500  1.4900
  Fe  1.8300  1.4000  0.8525
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.8502]
_cell_length_b [7.8502]
_cell_length_c [10.8281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs2BaFeCl6]
_chemical_formula_sum '[Cs4 Ba2 Fe2 Cl12]'
_cell_volume [667.2954]
_cell_formula_units_Z [2]
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  4  0.0000  0.5000  0.2500  1.0
  Ba  Ba1  2  0.0000  0.0000  0.0000  1.0
  Fe  Fe2  2  0.0000  0.0000  0.5000  1.0
  Cl  Cl3  8  0.2276  0.2276  0.5000  1.0
  Cl  Cl4  4  0.0000  0.0000  0.2772  1.0
]