data_KHfCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.53
_cell_length_c   7.66
_cell_angle_alpha   90.0
_cell_angle_beta   93.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfCu2
_chemical_formula_sum   'K1 Hf1 Cu2'
_cell_volume   87.52
_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  K3  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.76  0.0  0.82  1.0
  Cu  Cu0  1  0.41  0.76  0.52  1.0
  Cu  Cu1  1  0.36  0.76  0.12  1.0

data_KHfCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   3.53
_cell_length_c   7.66
_cell_angle_alpha   90.0
_cell_angle_beta   93.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHfCu2
_chemical_formula_sum   'K1 Hf1 Cu2'
_cell_volume   87.52
_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  0.0  0.0  1.0
  Hf  Hf1  1  0.76  0.0  0.82  1.0
  Cu  Cu2  1  0.36  0.76  0.12  1.0
  Cu  Cu3  1  0.41  0.76  0.52  1.0

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