data_[Cs4Pb6Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Pb  2.3300  1.8000  1.1225
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.4795]
_cell_length_b [9.1773]
_cell_length_c [7.9289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4915]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Pb3Br8]
_chemical_formula_sum '[Cs4 Pb6 Br16]'
_cell_volume [1206.2429]
_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  0.2320  0.5000  0.6712  1.0
  Pb  Pb1  4  0.0000  0.2587  0.0000  1.0
  Pb  Pb2  2  0.0000  0.0000  0.5000  1.0
  Br  Br3  8  0.1032  0.2282  0.3914  1.0
  Br  Br4  4  0.1018  0.0000  0.8987  1.0
  Br  Br5  4  0.1114  0.5000  0.9699  1.0
]