data_Si2PCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.16
_cell_angle_alpha   110.07
_cell_angle_beta   110.07
_cell_angle_gamma   105.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2PCl
_chemical_formula_sum   'Si2 P1 Cl1'
_cell_volume   67.62
_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
  Si  Si2  1  0.18  0.19  0.71  1.0
  Si  Si3  1  0.18  0.81  0.71  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.73  0.0  0.0  1.0

data_Si2PCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   105.84
_cell_angle_beta   110.07
_cell_angle_gamma   110.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2PCl
_chemical_formula_sum   'Si2 P1 Cl1'
_cell_volume   67.62
_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
  Si  Si0  1  0.71  0.18  0.19  1.0
  Si  Si1  1  0.71  0.18  0.81  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.0  0.73  0.0  1.0

Si Si P Cl
Si Si P Cl 0 2 o o + 0 1 o - o 1 2 o + + 2 3 - o o 