data_[Cs12As6Br6F36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.6014]
_cell_length_b [5.6014]
_cell_length_c [55.4398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2AsBrF6]
_chemical_formula_sum '[Cs12 As6 Br6 F36]'
_cell_volume [1506.4245]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.1179  1.0
  Cs  Cs1  6  0.0000  0.0000  0.2851  1.0
  As  As2  3  -0.0000  -0.0000  0.5000  1.0
  As  As3  3  0.0000  0.0000  0.0000  1.0
  Br  Br4  6  0.0000  0.0000  0.4160  1.0
  F  F5  18  0.0348  0.5174  0.1481  1.0
  F  F6  18  0.0356  0.5178  0.6853  1.0
]