data_[Pb4I8Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pb  2.3300  1.8000  1.1225
  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 [17.9214]
_cell_length_b [14.0578]
_cell_length_c [7.9934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pb(IBr3)2]
_chemical_formula_sum '[Pb4 I8 Br24]'
_cell_volume [1920.2740]
_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
[
  Pb  Pb0  4  0.0000  0.0653  0.7500  1.0
  I  I1  8  0.1526  0.3575  0.6873  1.0
  Br  Br2  8  0.1011  0.0629  0.1368  1.0
  Br  Br3  8  0.1454  0.4921  0.9400  1.0
  Br  Br4  8  0.1496  0.1700  0.6583  1.0
]