data_[Pb8Br8F4]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.6242]
_cell_length_b [6.0575]
_cell_length_c [9.0268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1994]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pb2Br2F]
_chemical_formula_sum '[Pb8 Br8 F4]'
_cell_volume [661.3813]
_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  0.0135  0.5000  0.2386  1
  Pb  Pb1  4  0.2058  0.0000  0.6339  1
  Br  Br2  4  0.0127  0.0000  0.7447  1
  Br  Br3  4  0.1681  0.5000  0.6841  1
  F  F4  4  0.1147  0.5000  0.0790  1
]