data_KCu2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   5.99
_cell_angle_alpha   107.84
_cell_angle_beta   107.84
_cell_angle_gamma   55.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCu2Au
_chemical_formula_sum   'K1 Cu2 Au1'
_cell_volume   97.13
_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  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.68  0.0  0.53  1.0
  Cu  Cu2  1  0.37  0.0  0.09  1.0
  Au  Au0  1  0.03  0.0  0.81  1.0

data_KCu2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.25
_cell_length_b   4.59
_cell_length_c   5.99
_cell_angle_alpha   107.84
_cell_angle_beta   90.0
_cell_angle_gamma   117.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCu2Au
_chemical_formula_sum   'K1 Cu2 Au1'
_cell_volume   97.13
_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  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.32  0.47  1.0
  Cu  Cu2  1  0.0  0.63  0.91  1.0
  Au  Au3  1  0.0  0.97  0.19  1.0

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