data_Ti(P3Se)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   12.45
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   100.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti(P3Se)2
_chemical_formula_sum   'Ti2 P12 Se4'
_cell_volume   482.01
_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  Ti16  1  0.0  0.0  0.0  1.0
  Ti  Ti17  1  0.37  0.23  0.32  1.0
  P  P0  1  0.18  0.03  0.6  1.0
  P  P1  1  0.02  0.26  0.72  1.0
  P  P2  1  0.39  0.42  0.05  1.0
  P  P3  1  0.55  0.19  0.92  1.0
  P  P4  1  0.26  0.5  1.0  1.0
  P  P5  1  0.94  0.28  0.33  1.0
  P  P6  1  0.32  0.95  0.65  1.0
  P  P7  1  0.63  0.17  0.32  1.0
  P  P8  1  0.06  0.24  0.54  1.0
  P  P9  1  0.14  0.02  0.79  1.0
  P  P10  1  0.52  0.21  0.11  1.0
  P  P11  1  0.43  0.43  0.86  1.0
  Se  Se12  1  0.1  0.56  0.82  1.0
  Se  Se13  1  0.1  0.78  0.5  1.0
  Se  Se14  1  0.47  0.89  0.82  1.0
  Se  Se15  1  0.48  0.67  0.15  1.0

data_Ti(P3Se)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.83
_cell_length_b   6.76
_cell_length_c   12.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti(P3Se)2
_chemical_formula_sum   'Ti2 P12 Se4'
_cell_volume   482.01
_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  Ti0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.63  0.68  0.77  1.0
  P  P2  1  0.06  0.67  0.72  1.0
  P  P3  1  0.37  0.68  0.83  1.0
  P  P4  1  0.45  0.08  0.81  1.0
  P  P5  1  0.48  0.89  0.79  1.0
  P  P6  1  0.57  0.14  0.57  1.0
  P  P7  1  0.61  0.95  0.58  1.0
  P  P8  1  0.68  0.35  0.05  1.0
  P  P9  1  0.74  0.0  0.5  1.0
  P  P10  1  0.82  0.4  0.97  1.0
  P  P11  1  0.86  0.21  0.98  1.0
  P  P12  1  0.94  0.46  0.76  1.0
  P  P13  1  0.98  0.28  0.74  1.0
  Se  Se14  1  0.52  0.85  0.33  1.0
  Se  Se15  1  0.53  0.18  0.11  1.0
  Se  Se16  1  0.9  0.18  0.44  1.0
  Se  Se17  1  0.9  0.5  0.22  1.0

Ti Ti P P P P P P P P P P P P Se Se Se Se