data_Ti2AgPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   148.31
_cell_angle_beta   129.07
_cell_angle_gamma   61.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AgPb
_chemical_formula_sum   'Ti2 Ag1 Pb1'
_cell_volume   77.99
_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  0.18  1.0
  Ti  Ti3  1  0.58  0.0  0.49  1.0
  Ag  Ag0  1  0.0  0.0  0.86  1.0
  Pb  Pb1  1  0.0  0.48  0.42  1.0

data_Ti2AgPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.97
_cell_length_c   5.78
_cell_angle_alpha   115.46
_cell_angle_beta   105.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AgPb
_chemical_formula_sum   'Ti2 Ag1 Pb1'
_cell_volume   77.99
_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  0.09  0.51  0.09  1.0
  Ti  Ti1  1  0.82  0.82  0.82  1.0
  Ag  Ag2  1  0.14  0.14  0.14  1.0
  Pb  Pb3  1  0.58  0.07  0.07  1.0

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