data_[Cd2Pb6I4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  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/m]
_cell_length_a [15.3252]
_cell_length_b [8.6693]
_cell_length_c [6.9442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4291]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CdPb3(IBr3)2]
_chemical_formula_sum '[Cd2 Pb6 I4 Br12]'
_cell_volume [920.9389]
_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
[
  Cd  Cd0  2  0.0000  0.0000  0.5000  1
  Pb  Pb1  4  0.2500  0.2500  0.5000  1
  Pb  Pb2  2  0.0000  0.5000  0.0000  1
  I  I3  4  0.1853  0.5000  0.8048  1
  Br  Br4  8  0.0733  0.2397  0.2676  1
  Br  Br5  4  0.1555  0.0000  0.7218  1
]