data_TiP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.57
_cell_length_b   11.57
_cell_length_c   11.57
_cell_angle_alpha   163.39
_cell_angle_beta   163.39
_cell_angle_gamma   23.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiP3
_chemical_formula_sum   'Ti2 P6'
_cell_volume   126.58
_cell_formula_units_Z   2
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  Ti6  1  0.0  0.0  0.04  1.0
  Ti  Ti7  1  0.0  0.0  0.61  1.0
  P  P0  1  0.0  0.67  0.0  1.0
  P  P1  1  0.67  0.0  0.0  1.0
  P  P2  1  0.67  0.0  0.66  1.0
  P  P3  1  0.0  0.67  0.66  1.0
  P  P4  1  0.0  0.0  0.9  1.0
  P  P5  1  0.0  0.0  0.75  1.0

data_TiP3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   11.57
_cell_angle_alpha   90.0
_cell_angle_beta   101.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiP3
_chemical_formula_sum   'Ti4 P12'
_cell_volume   253.16
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.04  0.0  0.04  1.0
  Ti  Ti1  2  0.11  0.5  0.61  1.0
  P  P2  4  0.16  0.84  0.33  1.0
  P  P3  4  0.33  0.34  0.99  1.0
  P  P4  2  0.25  0.5  0.75  1.0
  P  P5  2  0.4  0.5  0.9  1.0

Ti Ti P P P P P P
Ti Ti P P P P P P 0 4 - o - 0 5 o - - 0 6 o o - 1 7 o o o 2 3 - + o 4 5 + - o 4 6 + o o 5 6 o + o 6 7 o o o 