data_PBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   120.71
_cell_angle_beta   120.71
_cell_angle_gamma   88.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PBr3
_chemical_formula_sum   'P1 Br3'
_cell_volume   92.14
_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  P3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.52  0.0  0.82  1.0
  Br  Br1  1  0.0  0.0  0.64  1.0
  Br  Br2  1  0.0  0.52  0.82  1.0

data_PBr3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.12
_cell_length_b   7.12
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   134.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   PBr3
_chemical_formula_sum   'P2 Br6'
_cell_volume   184.28
_cell_formula_units_Z   2
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
  P  P0  2  0.0  0.0  0.0  1.0
  Br  Br1  4  0.44  0.26  0.7  1.0
  Br  Br2  2  0.36  0.0  0.36  1.0

P Br Br Br