data_[Pb2Br3F1]
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 [P1]
_cell_length_a [4.5379]
_cell_length_b [7.8578]
_cell_length_c [18.6832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [93.3257]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pb2Br3F]
_chemical_formula_sum '[Pb2 Br3 F1]'
_cell_volume [665.0805]
_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  0.0564  0.4457  0.4891  1
  Pb  Pb1  1  0.4927  0.0408  0.5321  1
  Br  Br2  1  0.4962  0.2404  0.4046  1
  Br  Br3  1  0.5170  0.4090  0.6018  1
  Br  Br4  1  0.5438  0.7276  0.4452  1
  F  F5  1  0.9945  0.1352  0.5273  1
]