data_KHfAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   4.79
_cell_length_c   8.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfAu2
_chemical_formula_sum   'K1 Hf1 Au2'
_cell_volume   113.86
_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  0.26  1.0
  Hf  Hf2  1  0.48  0.4  0.65  1.0
  Au  Au0  1  0.48  0.4  0.01  1.0
  Au  Au1  1  0.0  0.0  0.1  1.0

data_KHfAu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.79
_cell_length_b   2.97
_cell_length_c   8.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KHfAu2
_chemical_formula_sum   'K1 Hf1 Au2'
_cell_volume   113.86
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.26  1.0
  Hf  Hf1  1  0.4  0.5  0.65  1.0
  Au  Au2  1  0.0  0.0  0.1  1.0
  Au  Au3  1  0.4  0.5  0.01  1.0

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