data_TiPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64
_cell_length_b   6.64
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPb3
_chemical_formula_sum   'Ti2 Pb6'
_cell_volume   214.05
_cell_formula_units_Z   2
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  Ti6  1  0.32  0.92  0.21  1.0
  Ti  Ti7  1  0.0  0.83  0.4  1.0
  Pb  Pb0  1  0.0  0.97  0.21  1.0
  Pb  Pb1  1  0.39  0.76  0.21  1.0
  Pb  Pb2  1  0.61  0.76  0.21  1.0
  Pb  Pb3  1  0.71  0.99  0.4  1.0
  Pb  Pb4  1  0.93  0.99  0.4  1.0
  Pb  Pb5  1  0.32  0.77  0.4  1.0

data_TiPb3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.61
_cell_length_b   6.64
_cell_length_c   6.64
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TiPb3
_chemical_formula_sum   'Ti2 Pb6'
_cell_volume   214.05
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.1  0.84  0.46  1.0
  Pb  Pb1  2  0.1  0.16  0.4  1.0
  Pb  Pb2  2  0.1  0.55  0.61  1.0
  Pb  Pb3  2  0.1  0.77  0.61  1.0

Ti Ti Pb Pb Pb Pb Pb Pb