data_PCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   7.94
_cell_length_c   30.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PCl3
_chemical_formula_sum   'P2 Cl6'
_cell_volume   1387.5
_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  0.4  0.52  0.08  1.0
  P  P1  1  0.1  0.02  0.08  1.0
  Cl  Cl2  1  0.19  0.59  0.03  1.0
  Cl  Cl3  1  0.31  0.09  0.03  1.0
  Cl  Cl4  1  0.87  0.22  0.08  1.0
  Cl  Cl5  1  0.63  0.72  0.08  1.0
  Cl  Cl6  1  0.31  0.09  0.14  1.0
  Cl  Cl7  1  0.19  0.59  0.14  1.0

P P Cl Cl Cl Cl Cl Cl 0 2 o o o 0 7 o o o 0 5 o o o 1 4 - o o 1 3 o o o 1 6 o o o 
data_PCl3
_symmetry_space_group_name_H-M   Pmc2_1
_cell_length_a   30.07
_cell_length_b   5.81
_cell_length_c   7.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   26
_chemical_formula_structural   PCl3
_chemical_formula_sum   'P2 Cl6'
_cell_volume   1387.5
_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  0.15  0.52  1.0
  Cl  Cl1  4  0.05  0.06  0.09  1.0
  Cl  Cl2  2  0.0  0.38  0.72  1.0
