data_KRhAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.54
_cell_angle_alpha   99.11
_cell_angle_beta   99.11
_cell_angle_gamma   33.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KRhAu2
_chemical_formula_sum   'K1 Rh1 Au2'
_cell_volume   95.52
_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  0.96  0.0  0.73  1.0
  Rh  Rh3  1  0.03  0.0  0.1  1.0
  Au  Au0  1  0.83  0.0  0.0  1.0
  Au  Au1  1  0.89  0.0  0.37  1.0

data_KRhAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   5.54
_cell_length_c   5.65
_cell_angle_alpha   99.11
_cell_angle_beta   106.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KRhAu2
_chemical_formula_sum   'K1 Rh1 Au2'
_cell_volume   95.52
_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  0.73  0.96  1.0
  Rh  Rh1  1  0.0  0.1  0.03  1.0
  Au  Au2  1  0.0  0.0  0.83  1.0
  Au  Au3  1  0.0  0.37  0.89  1.0

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