data_KCdAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   3.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCdAu2
_chemical_formula_sum   'K1 Cd1 Au2'
_cell_volume   95.81
_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
  Cd  Cd2  1  0.6  0.6  0.0  1.0
  Au  Au0  1  0.0  0.6  0.77  1.0
  Au  Au1  1  0.6  0.0  0.77  1.0

data_KCdAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.36
_cell_length_b   7.36
_cell_length_c   3.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KCdAu2
_chemical_formula_sum   'K2 Cd2 Au4'
_cell_volume   191.63
_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  0.0  1.0
  Cd  Cd1  2  0.1  0.5  -0.0  1.0
  Au  Au2  4  0.3  0.3  0.77  1.0

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