data_K2IrAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   9.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2IrAu
_chemical_formula_sum   'K2 Ir1 Au1'
_cell_volume   131.43
_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  K2  1  0.83  0.83  0.94  1.0
  K  K3  1  0.0  0.0  0.39  1.0
  Ir  Ir1  1  0.0  0.0  0.46  1.0
  Au  Au0  1  0.83  0.83  0.82  1.0

data_K2IrAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   9.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2IrAu
_chemical_formula_sum   'K4 Ir2 Au2'
_cell_volume   262.86
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.39  1.0
  K  K1  2  0.33  0.5  0.94  1.0
  Ir  Ir2  2  0.0  0.0  0.46  1.0
  Au  Au3  2  0.33  0.5  0.82  1.0

K K Ir Au
K K Ir Au 0 3 o o o 1 2 o o o 