data_Ti2FePb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   3.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2FePb
_chemical_formula_sum   'Ti2 Fe1 Pb1'
_cell_volume   67.49
_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  0.4  0.06  0.56  1.0
  Ti  Ti3  1  0.4  0.94  0.56  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.79  0.0  0.0  1.0

data_Ti2FePb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   108.57
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2FePb
_chemical_formula_sum   'Ti2 Fe1 Pb1'
_cell_volume   67.49
_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  0.56  0.4  0.06  1.0
  Ti  Ti1  1  0.56  0.4  0.94  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.79  0.0  1.0

Ti Ti Fe Pb
Ti Ti Fe Pb 0 1 o - o 2 3 - o o 