data_CuPbAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   143.25
_cell_angle_beta   129.3
_cell_angle_gamma   64.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuPbAu2
_chemical_formula_sum   'Cu1 Pb1 Au2'
_cell_volume   77.59
_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
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.0  0.69  1.0
  Au  Au0  1  0.0  0.37  0.65  1.0
  Au  Au1  1  0.75  0.0  0.04  1.0

data_CuPbAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   4.74
_cell_length_c   5.54
_cell_angle_alpha   115.35
_cell_angle_beta   108.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuPbAu2
_chemical_formula_sum   'Cu1 Pb1 Au2'
_cell_volume   77.59
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.31  0.31  0.31  1.0
  Au  Au2  1  0.35  0.72  0.72  1.0
  Au  Au3  1  0.7  0.96  0.7  1.0

Cu Pb Au Au
Cu Pb Au Au 0 3 - o o 0 1 o o - 2 3 - o o 