data_K2HfAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.67
_cell_length_b   9.67
_cell_length_c   4.53
_cell_angle_alpha   101.91
_cell_angle_beta   101.91
_cell_angle_gamma   20.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2HfAu
_chemical_formula_sum   'K2 Hf1 Au1'
_cell_volume   142.17
_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  0.43  0.0  0.86  1.0
  K  K3  1  0.66  0.0  0.56  1.0
  Hf  Hf1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.05  0.0  0.21  1.0

data_K2HfAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   4.53
_cell_length_c   9.67
_cell_angle_alpha   101.91
_cell_angle_beta   100.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2HfAu
_chemical_formula_sum   'K2 Hf1 Au1'
_cell_volume   142.17
_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  0.56  0.66  1.0
  K  K1  1  0.0  0.86  0.43  1.0
  Hf  Hf2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.21  0.05  1.0

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