data_[Pb8Br4Cl12]
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 [C2/m]
_cell_length_a [18.1019]
_cell_length_b [4.4745]
_cell_length_c [12.8295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0028]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pb2BrCl3]
_chemical_formula_sum '[Pb8 Br4 Cl12]'
_cell_volume [871.4806]
_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  0.1264  0.5000  0.4382  1.0
  Pb  Pb1  4  0.1330  0.0000  0.8587  1.0
  Br  Br2  4  0.0912  0.5000  0.6697  1.0
  Cl  Cl3  4  0.0573  0.0000  0.2579  1.0
  Cl  Cl4  4  0.1743  0.5000  0.0303  1.0
  Cl  Cl5  4  0.2350  0.0000  0.6024  1.0
]