data_Ti3P4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.85
_cell_length_b   9.85
_cell_length_c   9.85
_cell_angle_alpha   160.53
_cell_angle_beta   160.53
_cell_angle_gamma   27.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3P4
_chemical_formula_sum   'Ti3 P4'
_cell_volume   106.14
_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  Ti4  1  0.0  0.0  0.0  1.0
  Ti  Ti5  1  0.0  0.0  0.38  1.0
  Ti  Ti6  1  0.0  0.0  0.75  1.0
  P  P0  1  0.0  0.0  0.96  1.0
  P  P1  1  0.0  0.0  0.17  1.0
  P  P2  1  0.0  0.0  0.76  1.0
  P  P3  1  0.0  0.0  0.37  1.0

data_Ti3P4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   9.85
_cell_angle_alpha   90.0
_cell_angle_beta   103.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti3P4
_chemical_formula_sum   'Ti6 P8'
_cell_volume   212.28
_cell_formula_units_Z   2
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  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.0  0.0  0.25  1.0
  Ti  Ti2  2  0.0  0.0  0.62  1.0
  P  P3  2  0.0  0.0  0.04  1.0
  P  P4  2  0.0  0.0  0.24  1.0
  P  P5  2  0.0  0.0  0.63  1.0
  P  P6  2  0.0  0.0  0.83  1.0

Ti Ti Ti P P P P