data_Ti2NbPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2NbPb
_chemical_formula_sum   'Ti2 Nb1 Pb1'
_cell_volume   75.61
_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  0.73  0.73  0.91  1.0
  Ti  Ti3  1  0.73  0.73  0.42  1.0
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.0  0.17  1.0

data_Ti2NbPb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2NbPb
_chemical_formula_sum   'Ti4 Nb2 Pb2'
_cell_volume   151.21
_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  0.23  0.5  0.42  1.0
  Ti  Ti1  2  0.23  0.5  0.91  1.0
  Nb  Nb2  2  0.0  0.0  0.0  1.0
  Pb  Pb3  2  0.0  0.0  0.17  1.0

Ti Ti Nb Pb
Ti Ti Nb Pb 0 2 + + + 1 3 + + o 2 3 o o o 