data_K2Au3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.99
_cell_length_b   8.99
_cell_length_c   8.99
_cell_angle_alpha   30.65
_cell_angle_beta   30.65
_cell_angle_gamma   30.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2Au3
_chemical_formula_sum   'K2 Au3'
_cell_volume   167.22
_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  0.11  1.0
  K  K4  1  0.0  0.0  0.57  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.0  0.0  0.27  1.0
  Au  Au2  1  0.0  0.0  0.41  1.0

data_K2Au3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.23
_cell_length_b   4.75
_cell_length_c   8.99
_cell_angle_alpha   90.0
_cell_angle_beta   107.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2Au3
_chemical_formula_sum   'K4 Au6'
_cell_volume   334.44
_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  0.43  1.0
  K  K1  2  0.0  0.0  0.89  1.0
  Au  Au2  2  0.0  0.0  0.0  1.0
  Au  Au3  2  0.0  0.0  0.59  1.0
  Au  Au4  2  0.0  0.0  0.73  1.0

K K Au Au Au
K K Au Au Au 0 2 o o o 0 3 o o o 1 4 o o o 3 4 o o o 