data_TiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   7.9
_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   'Ti4 P4'
_cell_volume   125.05
_cell_formula_units_Z   4
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  Ti4  1  0.0  0.0  0.97  1.0
  Ti  Ti5  1  0.0  0.0  0.92  1.0
  Ti  Ti6  1  0.14  0.23  0.92  1.0
  Ti  Ti7  1  0.0  0.47  0.97  1.0
  P  P0  1  0.14  0.23  0.75  1.0
  P  P1  1  0.0  0.47  0.7  1.0
  P  P2  1  0.0  0.47  0.15  1.0
  P  P3  1  0.14  0.23  0.2  1.0

data_TiP
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   7.9
_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   'Ti4 P4'
_cell_volume   125.05
_cell_formula_units_Z   4
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  0.92  1.0
  Ti  Ti1  1  0.0  0.0  0.97  1.0
  Ti  Ti2  1  0.0  0.47  0.97  1.0
  Ti  Ti3  1  0.14  0.23  0.92  1.0
  P  P4  1  0.0  0.47  0.15  1.0
  P  P5  1  0.0  0.47  0.7  1.0
  P  P6  1  0.14  0.23  0.2  1.0
  P  P7  1  0.14  0.23  0.75  1.0

Ti Ti Ti Ti P P P P