data_Ti2GaPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   3.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GaPb
_chemical_formula_sum   'Ti2 Ga1 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  0.52  0.85  0.53  1.0
  Ti  Ti3  1  0.52  0.15  0.53  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.05  0.0  0.0  1.0

data_Ti2GaPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   109.3
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GaPb
_chemical_formula_sum   'Ti2 Ga1 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  Ti0  1  0.53  0.52  0.15  1.0
  Ti  Ti1  1  0.53  0.52  0.85  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.05  0.0  1.0

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