data_NaP2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   8.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaP2Cl
_chemical_formula_sum   'Na1 P2 Cl1'
_cell_volume   73.98
_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
  Na  Na1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.78  0.0  0.31  1.0
  P  P3  1  0.78  0.0  0.36  1.0
  Cl  Cl0  1  0.0  0.0  0.34  1.0

data_NaP2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   8.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaP2Cl
_chemical_formula_sum   'Na1 P2 Cl1'
_cell_volume   73.98
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.78  0.0  0.31  1.0
  P  P2  1  0.78  0.0  0.36  1.0
  Cl  Cl3  1  0.0  0.0  0.34  1.0

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