data_[Pb4I4Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P3m1]
_cell_length_a [4.5700]
_cell_length_b [4.5700]
_cell_length_c [28.7726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [PbIBr]
_chemical_formula_sum '[Pb4 I4 Br4]'
_cell_volume [520.4060]
_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  1  0.0000  0.0000  0.0049  1
  Pb  Pb1  1  0.0000  0.0000  0.7457  1
  Pb  Pb2  1  0.6667  0.3333  0.2461  1
  Pb  Pb3  1  0.6667  0.3333  0.4964  1
  I  I4  1  0.3333  0.6667  0.3129  1
  I  I5  1  0.3333  0.6667  0.5631  1
  I  I6  1  0.3333  0.6667  0.8124  1
  I  I7  1  0.6667  0.3333  0.9378  1
  Br  Br8  1  0.0000  0.0000  0.1901  1
  Br  Br9  1  0.0000  0.0000  0.4403  1
  Br  Br10  1  0.3333  0.6667  0.0605  1
  Br  Br11  1  0.6667  0.3333  0.6897  1
]