data_[Pb4I1Br7]
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 [4.4929]
_cell_length_b [4.4929]
_cell_length_c [27.6644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Pb4IBr7]
_chemical_formula_sum '[Pb4 I1 Br7]'
_cell_volume [483.6307]
_cell_formula_units_Z [1]
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  0.2500  1
  Pb  Pb1  1  0.3333  0.6667  0.4997  1
  Pb  Pb2  1  0.6667  0.3333  0.0012  1
  Pb  Pb3  1  0.6667  0.3333  0.7456  1
  I  I4  1  0.0000  0.0000  0.8158  1
  Br  Br5  1  0.0000  0.0000  0.0604  1
  Br  Br6  1  0.0000  0.0000  0.3097  1
  Br  Br7  1  0.0000  0.0000  0.5596  1
  Br  Br8  1  0.3333  0.6667  0.6864  1
  Br  Br9  1  0.3333  0.6667  0.9409  1
  Br  Br10  1  0.6667  0.3333  0.1905  1
  Br  Br11  1  0.6667  0.3333  0.4403  1
]