data_TiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiP
_chemical_formula_sum   'Ti2 P2'
_cell_volume   68.88
_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  Ti2  1  0.42  0.82  0.78  1.0
  Ti  Ti3  1  0.0  0.64  0.11  1.0
  P  P0  1  0.42  0.82  0.19  1.0
  P  P1  1  0.0  0.64  0.7  1.0

data_TiP
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiP
_chemical_formula_sum   'Ti2 P2'
_cell_volume   68.88
_cell_formula_units_Z   2
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  2  0.21  0.59  0.33  1.0
  P  P1  2  0.21  0.59  0.75  1.0

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