data_[Cs8K4I4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  K  0.8200  2.2000  1.5200
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.1370]
_cell_length_b [16.3585]
_cell_length_c [9.7447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.3802]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2KIBr4]
_chemical_formula_sum '[Cs8 K4 I4 Br16]'
_cell_volume [1618.6957]
_cell_formula_units_Z [4]
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  0.0000  1.0
  Cs  Cs1  4  0.2500  0.2500  0.5000  1.0
  K  K2  4  0.0000  0.0000  0.0000  1.0
  I  I3  4  0.2500  0.2500  0.0000  1.0
  Br  Br4  8  0.0614  0.7855  0.5322  1.0
  Br  Br5  8  0.2436  0.0360  0.5120  1.0
]