data_PbBrF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   7.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbBrF
_chemical_formula_sum   'Pb2 Br2 F2'
_cell_volume   138.36
_cell_formula_units_Z   2
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  0.0  0.11  0.26  1.0
  Pb  Pb1  1  0.11  0.0  0.5  1.0
  Br  Br2  1  0.11  0.0  0.03  1.0
  Br  Br3  1  0.0  0.11  0.74  1.0
  F  F4  1  0.11  0.11  0.0  1.0
  F  F5  1  0.0  0.0  0.0  1.0

data_PbBrF
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   7.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   PbBrF
_chemical_formula_sum   'Pb4 Br4 F4'
_cell_volume   276.72
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.26  1.0
  Pb  Pb1  2  0.11  0.0  0.5  1.0
  Br  Br2  2  0.0  0.0  0.74  1.0
  Br  Br3  2  0.11  0.0  0.03  1.0
  F  F4  4  0.06  0.06  0.0  1.0

Pb Pb Br Br F F
Pb Pb Br Br F F 0 5 o o o 0 2 o o o 0 1 o o o 0 4 o o o 1 3 o o o 2 5 o o o 2 4 o o o 2 3 o o - 3 5 o o + 3 4 o o + 