data_Ti2PIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.34
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2PIr
_chemical_formula_sum   'Ti2 P1 Ir1'
_cell_volume   58.53
_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  0.58  0.67  0.3  1.0
  Ti  Ti3  1  0.58  0.67  0.23  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.77  1.0

data_Ti2PIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   3.34
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2PIr
_chemical_formula_sum   'Ti2 P1 Ir1'
_cell_volume   58.53
_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  0.58  0.67  0.23  1.0
  Ti  Ti1  1  0.58  0.67  0.3  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.77  1.0

Ti Ti P Ir
Ti Ti P Ir 0 1 o o o 2 3 o o - 