data_TiPSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   6.49
_cell_angle_alpha   147.5
_cell_angle_beta   147.08
_cell_angle_gamma   46.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPSe2
_chemical_formula_sum   'Ti1 P1 Se2'
_cell_volume   79.35
_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  0.95  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.81  0.0  0.03  1.0
  Se  Se2  1  0.0  0.84  0.92  1.0

data_TiPSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   3.68
_cell_length_c   6.49
_cell_angle_alpha   106.46
_cell_angle_beta   106.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPSe2
_chemical_formula_sum   'Ti1 P1 Se2'
_cell_volume   79.35
_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  Ti0  1  0.0  0.95  0.95  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.03  0.21  1.0
  Se  Se3  1  0.16  0.09  0.09  1.0

Ti P Se Se
Ti P Se Se 0 1 o o + 1 2 - o o 1 3 o - - 2 3 + - - 