data_KCuAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   4.42
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   92.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCuAu2
_chemical_formula_sum   'K1 Cu1 Au2'
_cell_volume   93.64
_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
  K  K3  1  0.68  0.0  0.52  1.0
  Cu  Cu2  1  0.08  0.21  0.62  1.0
  Au  Au0  1  0.5  0.21  0.33  1.0
  Au  Au1  1  0.53  0.0  0.45  1.0

data_KCuAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.42
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   92.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCuAu2
_chemical_formula_sum   'K1 Cu1 Au2'
_cell_volume   93.64
_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
  K  K0  1  0.68  0.0  0.52  1.0
  Cu  Cu1  1  0.08  0.21  0.62  1.0
  Au  Au2  1  0.5  0.21  0.33  1.0
  Au  Au3  1  0.53  0.0  0.45  1.0

K Cu Au Au
K Cu Au Au 0 3 o o o 0 1 + o o 2 3 o o o 