data_[Cs2Ba2Fe4Br16]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.5749]
_cell_length_b [7.9050]
_cell_length_c [11.3512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2804]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsBa(FeBr4)2]
_chemical_formula_sum '[Cs2 Ba2 Fe4 Br16]'
_cell_volume [1030.2456]
_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  0.0952  0.5000  0.7731  1.0
  Br  Br3  8  0.0306  0.2550  0.2296  1.0
  Br  Br4  4  0.1867  0.5000  0.6005  1.0
  Br  Br5  4  0.2129  0.5000  0.9625  1.0
]