data_Ti2MoPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   8.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2MoPb
_chemical_formula_sum   'Ti2 Mo1 Pb1'
_cell_volume   76.18
_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  0.66  0.0  0.95  1.0
  Ti  Ti3  1  0.66  0.0  0.93  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.0  0.44  1.0

data_Ti2MoPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   8.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2MoPb
_chemical_formula_sum   'Ti2 Mo1 Pb1'
_cell_volume   76.18
_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  0.66  0.0  0.93  1.0
  Ti  Ti1  1  0.66  0.0  0.95  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.0  0.44  1.0

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