data_TiPIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   2.86
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPIr2
_chemical_formula_sum   'Ti1 P1 Ir2'
_cell_volume   57.03
_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  0.48  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.43  0.43  0.44  1.0
  Ir  Ir1  1  0.43  0.43  0.52  1.0

data_TiPIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiPIr2
_chemical_formula_sum   'Ti2 P2 Ir4'
_cell_volume   114.07
_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  0.48  1.0
  P  P1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.43  0.0  0.44  1.0
  Ir  Ir3  2  0.43  0.0  0.52  1.0

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