data_TaPbAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.8
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   93.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPbAu2
_chemical_formula_sum   'Ta1 Pb1 Au2'
_cell_volume   83.41
_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
  Pb  Pb2  1  0.78  0.0  0.59  1.0
  Au  Au0  1  0.47  0.9  0.52  1.0
  Au  Au1  1  0.13  0.9  0.66  1.0

data_TaPbAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   3.8
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   93.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaPbAu2
_chemical_formula_sum   'Ta1 Pb1 Au2'
_cell_volume   83.41
_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
  Pb  Pb1  1  0.78  0.0  0.59  1.0
  Au  Au2  1  0.13  0.9  0.66  1.0
  Au  Au3  1  0.47  0.9  0.52  1.0

Ta Pb Au Au
Ta Pb Au Au 0 1 - o - 0 0 + o o 0 3 o - - 1 2 o - o 1 3 + - o 