data_PCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   38.51
_cell_angle_beta   38.51
_cell_angle_gamma   38.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PCl
_chemical_formula_sum   'P1 Cl1'
_cell_volume   35.51
_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  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.0  0.0  0.48  1.0

data_PCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.34
_cell_length_b   3.08
_cell_length_c   4.67
_cell_angle_alpha   90.0
_cell_angle_beta   112.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   PCl
_chemical_formula_sum   'P2 Cl2'
_cell_volume   71.03
_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
  Cl  Cl1  2  0.0  0.0  0.52  1.0

P Cl
P Cl 0 1 o o - 0 1 o o o 