data_CoPbAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   150.35
_cell_angle_beta   136.52
_cell_angle_gamma   53.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoPbAu2
_chemical_formula_sum   'Co1 Pb1 Au2'
_cell_volume   75.79
_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
  Co  Co2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.0  0.42  1.0
  Au  Au0  1  0.55  0.0  0.21  1.0
  Au  Au1  1  0.0  0.25  0.21  1.0

data_CoPbAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.5
_cell_length_c   6.07
_cell_angle_alpha   111.74
_cell_angle_beta   104.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoPbAu2
_chemical_formula_sum   'Co1 Pb1 Au2'
_cell_volume   75.79
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.42  0.42  1.0
  Au  Au2  1  0.0  0.21  0.66  1.0
  Au  Au3  1  0.75  0.96  0.96  1.0

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