data_[Cs12I6Br4F2]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.0381]
_cell_length_b [15.5566]
_cell_length_c [9.1644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2892]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs6I3Br2F]
_chemical_formula_sum '[Cs12 I6 Br4 F2]'
_cell_volume [1216.1942]
_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  8  0.2226  0.1518  0.2150  1
  Cs  Cs1  4  0.2327  0.0000  0.7745  1
  I  I2  4  0.0000  0.1765  0.5000  1
  I  I3  2  0.0000  0.5000  0.5000  1
  Br  Br4  4  0.0000  0.3354  0.0000  1
  F  F5  2  0.0000  0.0000  0.0000  1
]