data_P3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   4.09
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   110.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   P3Br
_chemical_formula_sum   'P3 Br1'
_cell_volume   80.55
_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
  P  P1  1  0.1  0.04  0.71  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.89  0.04  0.41  1.0
  Br  Br0  1  0.07  0.0  0.56  1.0

data_P3Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   4.09
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   110.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   P3Br
_chemical_formula_sum   'P3 Br1'
_cell_volume   80.55
_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
  P  P0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.1  0.04  0.71  1.0
  P  P2  1  0.89  0.04  0.41  1.0
  Br  Br3  1  0.07  0.0  0.56  1.0

P P P Br
P P P Br 0 3 o o o 0 1 o o + 2 3 + o o 