data_TiSiP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.57
_cell_length_b   9.57
_cell_length_c   9.57
_cell_angle_alpha   16.76
_cell_angle_beta   16.76
_cell_angle_gamma   16.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSiP2
_chemical_formula_sum   'Ti1 Si1 P2'
_cell_volume   63.62
_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  0.92  1.0
  Si  Si2  1  0.0  0.0  0.27  1.0
  P  P0  1  0.0  0.0  0.87  1.0
  P  P1  1  0.0  0.0  0.7  1.0

data_TiSiP2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.83
_cell_length_b   2.79
_cell_length_c   9.57
_cell_angle_alpha   90.0
_cell_angle_beta   99.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiSiP2
_chemical_formula_sum   'Ti2 Si2 P4'
_cell_volume   127.23
_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  0.08  1.0
  Si  Si1  2  0.0  0.0  0.73  1.0
  P  P2  2  0.0  0.0  0.13  1.0
  P  P3  2  0.0  0.0  0.3  1.0

Ti Si P P