data_TiGe2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.89
_cell_length_c   7.57
_cell_angle_alpha   90.0
_cell_angle_beta   99.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGe2Pb
_chemical_formula_sum   'Ti1 Ge2 Pb1'
_cell_volume   90.18
_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  Ti3  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.66  0.94  0.27  1.0
  Ge  Ge1  1  0.24  0.94  0.2  1.0
  Pb  Pb2  1  0.95  0.0  0.73  1.0

data_TiGe2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   3.89
_cell_length_c   7.57
_cell_angle_alpha   90.0
_cell_angle_beta   99.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGe2Pb
_chemical_formula_sum   'Ti1 Ge2 Pb1'
_cell_volume   90.18
_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  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.24  0.94  0.2  1.0
  Ge  Ge2  1  0.66  0.94  0.27  1.0
  Pb  Pb3  1  0.95  0.0  0.73  1.0

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