data_KNaHf2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   5.33
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNaHf2
_chemical_formula_sum   'K1 Na1 Hf2'
_cell_volume   110.68
_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  0.57  0.66  0.0  1.0
  Na  Na3  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.0  0.66  0.31  1.0
  Hf  Hf1  1  0.57  0.0  0.31  1.0

data_KNaHf2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.33
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNaHf2
_chemical_formula_sum   'K1 Na1 Hf2'
_cell_volume   110.68
_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  0.57  0.66  0.0  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  -0.0  0.66  0.31  1.0
  Hf  Hf3  1  0.57  0.0  0.31  1.0

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