data_Ti2NbPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   139.31
_cell_angle_beta   131.04
_cell_angle_gamma   65.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2NbPb
_chemical_formula_sum   'Ti2 Nb1 Pb1'
_cell_volume   75.39
_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  0.98  1.0
  Ti  Ti3  1  0.0  0.23  0.26  1.0
  Nb  Nb0  1  0.0  0.0  0.6  1.0
  Pb  Pb1  1  0.87  0.0  0.26  1.0

data_Ti2NbPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   4.46
_cell_length_c   5.38
_cell_angle_alpha   114.48
_cell_angle_beta   110.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2NbPb
_chemical_formula_sum   'Ti2 Nb1 Pb1'
_cell_volume   75.39
_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  0.98  0.98  1.0
  Ti  Ti1  1  0.77  0.03  0.03  1.0
  Nb  Nb2  1  0.0  0.6  0.6  1.0
  Pb  Pb3  1  0.0  0.26  0.39  1.0

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