data_Ti2MnPb
_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   144.7
_cell_angle_beta   130.44
_cell_angle_gamma   62.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2MnPb
_chemical_formula_sum   'Ti2 Mn1 Pb1'
_cell_volume   67.8
_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  0.15  1.0
  Ti  Ti3  1  0.0  0.26  0.04  1.0
  Mn  Mn0  1  0.0  0.0  0.77  1.0
  Pb  Pb1  1  0.63  0.0  0.46  1.0

data_Ti2MnPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   4.51
_cell_length_c   5.38
_cell_angle_alpha   114.78
_cell_angle_beta   107.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2MnPb
_chemical_formula_sum   'Ti2 Mn1 Pb1'
_cell_volume   67.8
_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  0.15  0.15  1.0
  Ti  Ti1  1  0.74  0.78  0.78  1.0
  Mn  Mn2  1  0.0  0.77  0.77  1.0
  Pb  Pb3  1  0.0  0.46  0.83  1.0

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