data_TaPdPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   121.78
_cell_angle_beta   121.78
_cell_angle_gamma   86.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPdPb2
_chemical_formula_sum   'Ta1 Pd1 Pb2'
_cell_volume   86.25
_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  0.63  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0
  Pb  Pb0  1  0.0  0.44  0.82  1.0
  Pb  Pb1  1  0.44  0.0  0.82  1.0

data_TaPdPb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.89
_cell_length_b   6.89
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   133.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaPdPb2
_chemical_formula_sum   'Ta2 Pd2 Pb4'
_cell_volume   172.49
_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
  Ta  Ta0  2  0.37  0.0  0.37  1.0
  Pd  Pd1  2  0.0  0.0  0.0  1.0
  Pb  Pb2  4  0.4  0.22  0.62  1.0

Ta Pd Pb Pb
Ta Pd Pb Pb 0 2 o o o 0 3 o o o 0 1 o o + 