data_PSeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   3.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PSeCl2
_chemical_formula_sum   'P1 Se1 Cl2'
_cell_volume   76.6
_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  P2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.02  0.0  0.0  1.0
  Cl  Cl0  1  0.51  0.9  0.51  1.0
  Cl  Cl1  1  0.51  0.1  0.51  1.0

data_PSeCl2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.17
_cell_length_b   3.02
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   108.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   PSeCl2
_chemical_formula_sum   'P1 Se1 Cl2'
_cell_volume   76.6
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Se  Se1  1  0.02  0.0  0.0  1.0
  Cl  Cl2  1  0.51  0.5  0.1  1.0
  Cl  Cl3  1  0.51  0.5  0.9  1.0

P Se Cl Cl
P Se Cl Cl 0 1 o o o 2 3 o + o 