data_[Cs2Ba2Fe4Cl16]
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 [C2/m]
_cell_length_a [10.9376]
_cell_length_b [7.4883]
_cell_length_c [10.9724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1745]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsBa(FeCl4)2]
_chemical_formula_sum '[Cs2 Ba2 Fe4 Cl16]'
_cell_volume [893.4651]
_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  2  0.0000  0.0000  0.5000  1.0
  Ba  Ba1  2  0.0000  0.0000  0.0000  1.0
  Fe  Fe2  4  0.0946  0.5000  0.7709  1.0
  Cl  Cl3  8  0.0268  0.2541  0.2268  1.0
  Cl  Cl4  4  0.1857  0.5000  0.6011  1.0
  Cl  Cl5  4  0.2120  0.5000  0.9533  1.0
]