data_TaPtPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   137.68
_cell_angle_beta   137.68
_cell_angle_gamma   61.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPtPb2
_chemical_formula_sum   'Ta1 Pt1 Pb2'
_cell_volume   85.15
_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
  Ta  Ta3  1  0.0  0.0  0.0  1.0
  Pt  Pt2  1  0.0  0.08  0.47  1.0
  Pb  Pb0  1  0.08  0.0  0.47  1.0
  Pb  Pb1  1  0.0  0.0  0.94  1.0

data_TaPtPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   5.75
_cell_angle_alpha   111.16
_cell_angle_beta   111.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPtPb2
_chemical_formula_sum   'Ta1 Pt1 Pb2'
_cell_volume   85.15
_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
  Ta  Ta0  1  0.0  0.0  0.0  1.0
  Pt  Pt1  1  0.4  0.47  0.4  1.0
  Pb  Pb2  1  0.47  0.4  0.4  1.0
  Pb  Pb3  1  0.94  0.94  0.94  1.0

Ta Pt Pb Pb
Ta Pt Pb Pb 0 3 o o - 1 2 o o o 