data_Ti2SiP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   125.36
_cell_angle_beta   125.36
_cell_angle_gamma   80.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SiP2
_chemical_formula_sum   'Ti2 Si1 P2'
_cell_volume   80.93
_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  0.3  0.91  1.0
  Ti  Ti4  1  0.3  0.0  0.91  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  P  P0  1  0.0  0.0  0.91  1.0
  P  P1  1  0.0  0.0  0.73  1.0

data_Ti2SiP2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.51
_cell_length_b   6.51
_cell_length_c   5.02
_cell_angle_alpha   90.0
_cell_angle_beta   130.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2SiP2
_chemical_formula_sum   'Ti4 Si2 P4'
_cell_volume   161.87
_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  4  0.35  0.35  0.61  1.0
  Si  Si1  2  0.0  0.0  0.0  1.0
  P  P2  2  0.0  0.0  0.73  1.0
  P  P3  2  0.0  0.0  0.91  1.0

Ti Ti Si P P
Ti Ti Si P P 0 4 o o o 1 4 o o o 2 3 o o - 3 4 o o o 