data_TiIr2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   3.97
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIr2Pb
_chemical_formula_sum   'Ti1 Ir2 Pb1'
_cell_volume   71.27
_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  0.79  1.0
  Ir  Ir0  1  0.53  0.99  0.66  1.0
  Ir  Ir1  1  0.0  0.0  0.44  1.0
  Pb  Pb2  1  0.53  0.99  0.78  1.0

data_TiIr2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   3.97
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIr2Pb
_chemical_formula_sum   'Ti1 Ir2 Pb1'
_cell_volume   71.27
_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  0.0  0.79  1.0
  Ir  Ir1  1  0.0  0.0  0.44  1.0
  Ir  Ir2  1  0.53  0.99  0.66  1.0
  Pb  Pb3  1  0.53  0.99  0.78  1.0

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