data_PBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   7.74
_cell_length_c   30.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PBr3
_chemical_formula_sum   'P2 Br6'
_cell_volume   1512.76
_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
  P  P0  1  0.02  0.03  0.09  1.0
  P  P1  1  0.48  0.53  0.09  1.0
  Br  Br2  1  0.13  0.19  0.03  1.0
  Br  Br3  1  0.37  0.69  0.03  1.0
  Br  Br4  1  0.67  0.09  0.09  1.0
  Br  Br5  1  0.83  0.59  0.09  1.0
  Br  Br6  1  0.37  0.69  0.15  1.0
  Br  Br7  1  0.13  0.19  0.15  1.0

P P Br Br Br Br Br Br 0 4 - o o 0 2 o o o 0 7 o o o 1 3 o o o 1 6 o o o 1 5 o o o 
data_PBr3
_symmetry_space_group_name_H-M   Pmc2_1
_cell_length_a   30.97
_cell_length_b   6.31
_cell_length_c   7.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   26
_chemical_formula_structural   PBr3
_chemical_formula_sum   'P2 Br6'
_cell_volume   1512.76
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z+1/2'
  3  '-x, y, z'
  4  'x, -y, z+1/2'
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  0.23  0.53  1.0
  Br  Br1  4  0.06  0.12  0.69  1.0
  Br  Br2  2  0.0  0.42  0.09  1.0
