data_TiP2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   6.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiP2Cl
_chemical_formula_sum   'Ti1 P2 Cl1'
_cell_volume   67.95
_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  0.0  0.0  0.16  1.0
  P  P1  1  0.28  0.0  0.03  1.0
  P  P2  1  0.28  0.0  0.29  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_TiP2Cl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   6.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TiP2Cl
_chemical_formula_sum   'Ti1 P2 Cl1'
_cell_volume   67.98
_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
  Ti  Ti0  1  0.0  0.0  0.16  1.0
  P  P1  1  0.28  0.0  0.03  1.0
  P  P2  1  0.28  0.0  0.29  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Ti P P Cl
Ti P P Cl 0 3 o o o 0 1 o o o 0 2 o o o 1 3 o o o 