data_[Pb4Br12]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.2679]
_cell_length_b [4.3910]
_cell_length_c [7.2839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9971]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PbBr3]
_chemical_formula_sum '[Pb4 Br12]'
_cell_volume [662.7982]
_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  0.1539  0.5000  0.4782  1.0
  Br  Br1  4  0.0468  0.5000  0.1336  1.0
  Br  Br2  4  0.1129  0.0000  0.6869  1.0
  Br  Br3  4  0.2237  0.0000  0.2679  1.0
]