data_Ti2IrPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.29
_cell_length_b   8.29
_cell_length_c   8.29
_cell_angle_alpha   23.61
_cell_angle_beta   23.61
_cell_angle_gamma   23.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2IrPb
_chemical_formula_sum   'Ti2 Ir1 Pb1'
_cell_volume   80.31
_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  0.0  0.0  0.7  1.0
  Ti  Ti3  1  0.0  0.0  0.47  1.0
  Ir  Ir0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.0  0.09  1.0

data_Ti2IrPb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.88
_cell_length_b   3.39
_cell_length_c   8.29
_cell_angle_alpha   90.0
_cell_angle_beta   103.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2IrPb
_chemical_formula_sum   'Ti4 Ir2 Pb2'
_cell_volume   160.62
_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  0.3  1.0
  Ti  Ti1  2  0.0  0.0  0.53  1.0
  Ir  Ir2  2  0.0  0.0  0.0  1.0
  Pb  Pb3  2  -0.0  0.0  0.91  1.0

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