data_Ti2SiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.52
_cell_angle_alpha   98.71
_cell_angle_beta   98.71
_cell_angle_gamma   32.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SiP
_chemical_formula_sum   'Ti2 Si1 P1'
_cell_volume   59.88
_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  Ti2  1  0.77  0.0  0.13  1.0
  Ti  Ti3  1  0.06  0.0  0.47  1.0
  Si  Si1  1  0.8  0.0  0.68  1.0
  P  P0  1  0.43  0.0  0.89  1.0

data_Ti2SiP
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.52
_cell_length_c   4.97
_cell_angle_alpha   98.71
_cell_angle_beta   106.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SiP
_chemical_formula_sum   'Ti2 Si1 P1'
_cell_volume   59.88
_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  0.13  0.77  1.0
  Ti  Ti1  1  0.0  0.47  0.06  1.0
  Si  Si2  1  0.0  0.68  0.8  1.0
  P  P3  1  0.0  0.89  0.43  1.0

Ti Ti Si P