data_TiPtPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   8.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPtPb2
_chemical_formula_sum   'Ti1 Pt1 Pb2'
_cell_volume   94.12
_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  0.86  1.0
  Pt  Pt2  1  0.67  0.67  0.67  1.0
  Pb  Pb0  1  0.67  0.67  0.94  1.0
  Pb  Pb1  1  0.0  0.0  0.57  1.0

data_TiPtPb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   8.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiPtPb2
_chemical_formula_sum   'Ti2 Pt2 Pb4'
_cell_volume   188.24
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.86  1.0
  Pt  Pt1  2  0.17  0.5  0.67  1.0
  Pb  Pb2  2  0.0  0.0  0.57  1.0
  Pb  Pb3  2  0.17  0.5  0.94  1.0

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