data_Li2PCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   7.52
_cell_length_c   7.52
_cell_angle_alpha   23.65
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2PCl
_chemical_formula_sum   'Li2 P1 Cl1'
_cell_volume   69.79
_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
  Li  Li1  1  0.54  0.0  0.89  1.0
  Li  Li2  1  0.0  0.0  0.19  1.0
  P  P3  1  0.0  0.0  0.12  1.0
  Cl  Cl0  1  0.54  0.0  0.58  1.0

data_Li2PCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   7.52
_cell_angle_alpha   90.0
_cell_angle_beta   101.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2PCl
_chemical_formula_sum   'Li2 P1 Cl1'
_cell_volume   69.79
_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
  Li  Li0  1  0.11  0.54  0.11  1.0
  Li  Li1  1  0.81  0.0  0.81  1.0
  P  P2  1  0.88  0.0  0.88  1.0
  Cl  Cl3  1  0.42  0.54  0.42  1.0

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