data_[Cs12H4I2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [22.2883]
_cell_length_b [5.1439]
_cell_length_c [10.3293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4044]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs6H2IBr3]
_chemical_formula_sum '[Cs12 H4 I2 Br6]'
_cell_volume [1151.9719]
_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  0.0113  0.0000  0.2696  1.0
  Cs  Cs1  4  0.1732  0.5000  0.1028  1.0
  Cs  Cs2  4  0.1741  0.5000  0.5714  1.0
  H  H3  4  0.1737  0.0000  0.3448  1.0
  I  I4  2  0.0000  0.5000  0.0000  1.0
  Br  Br5  4  0.1625  0.0000  0.8295  1.0
  Br  Br6  2  0.0000  0.5000  0.5000  1.0
]