data_TiPCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   3.7
_cell_angle_alpha   110.23
_cell_angle_beta   110.23
_cell_angle_gamma   112.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPCl2
_chemical_formula_sum   'Ti1 P1 Cl2'
_cell_volume   72.4
_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
  Ti  Ti3  1  0.89  0.0  0.0  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.29  0.83  0.45  1.0
  Cl  Cl1  1  0.29  0.17  0.45  1.0

data_TiPCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   4.51
_cell_length_c   5.21
_cell_angle_alpha   115.17
_cell_angle_beta   110.23
_cell_angle_gamma   91.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPCl2
_chemical_formula_sum   'Ti1 P1 Cl2'
_cell_volume   72.4
_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
  Ti  Ti0  1  -0.0  0.0  0.89  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.28  0.83  0.12  1.0
  Cl  Cl3  1  0.61  0.17  0.45  1.0

Ti P Cl Cl