data_[Pb4Br2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pb  2.3300  1.8000  1.1225
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.4091]
_cell_length_b [4.4091]
_cell_length_c [25.0924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Pb2BrCl3]
_chemical_formula_sum '[Pb4 Br2 Cl6]'
_cell_volume [422.4517]
_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
[
  Pb  Pb0  1  0.3333  0.6667  0.2538  1
  Pb  Pb1  1  0.3333  0.6667  0.5000  1
  Pb  Pb2  1  0.6667  0.3333  0.7500  1
  Pb  Pb3  1  0.6667  0.3333  0.9964  1
  Br  Br4  1  0.0000  0.0000  0.0643  1
  Br  Br5  1  0.6667  0.3333  0.1857  1
  Cl  Cl6  1  0.0000  0.0000  0.3117  1
  Cl  Cl7  1  0.0000  0.0000  0.5586  1
  Cl  Cl8  1  0.0000  0.0000  0.8092  1
  Cl  Cl9  1  0.3333  0.6667  0.6913  1
  Cl  Cl10  1  0.3333  0.6667  0.9384  1
  Cl  Cl11  1  0.6667  0.3333  0.4408  1
]