data_BaPbAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   4.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPbAu
_chemical_formula_sum   'Ba1 Pb1 Au1'
_cell_volume   97.04
_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
  Ba  Ba1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.57  0.48  0.12  1.0
  Au  Au0  1  1.0  0.97  0.12  1.0

data_BaPbAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.25
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPbAu
_chemical_formula_sum   'Ba1 Pb1 Au1'
_cell_volume   97.04
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.12  0.57  0.48  1.0
  Au  Au2  1  0.12  1.0  0.97  1.0

Ba Pb Au
Ba Pb Au 0 2 - - o 0 1 o o o 0 1 - - o 1 2 - - o 1 2 o o o 