data_[Cs4Fe2Cu2Br12]
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
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.8247]
_cell_length_b [7.8247]
_cell_length_c [10.5348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs2FeCuBr6]
_chemical_formula_sum '[Cs4 Fe2 Cu2 Br12]'
_cell_volume [645.0069]
_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
  Fe  Fe1  2  0.0000  0.0000  0.5000  1.0
  Cu  Cu2  2  0.0000  0.0000  0.0000  1.0
  Br  Br3  8  0.2265  0.2265  0.5000  1.0
  Br  Br4  4  0.0000  0.0000  0.2239  1.0
]