data_TaPdPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   33.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPdPb2
_chemical_formula_sum   'Ta1 Pd1 Pb2'
_cell_volume   88.31
_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  0.39  0.0  0.63  1.0
  Pd  Pd2  1  0.0  0.0  0.03  1.0
  Pb  Pb0  1  0.0  0.0  0.04  1.0
  Pb  Pb1  1  0.39  0.0  0.7  1.0

data_TaPdPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   4.77
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   106.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPdPb2
_chemical_formula_sum   'Ta1 Pd1 Pb2'
_cell_volume   88.31
_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  0.37  0.39  0.37  1.0
  Pd  Pd1  1  0.97  0.0  0.97  1.0
  Pb  Pb2  1  0.3  0.39  0.3  1.0
  Pb  Pb3  1  0.96  0.0  0.96  1.0

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