data_[Cs6I2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [15.6367]
_cell_length_b [7.6027]
_cell_length_c [7.5867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Cs3IBr4]
_chemical_formula_sum '[Cs6 I2 Br8]'
_cell_volume [901.9223]
_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  0.2493  0.7533  0.4228  1.0
  Cs  Cs1  2  0.0000  0.2653  0.4332  1.0
  I  I2  2  0.0000  0.9383  0.0940  1.0
  Br  Br3  4  0.2283  0.2540  0.4227  1.0
  Br  Br4  2  0.0000  0.2330  0.8895  1.0
  Br  Br5  2  0.0000  0.7179  0.3771  1.0
]