data_KHf2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.36
_cell_length_b   7.36
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2
_chemical_formula_sum   'K3 Hf6'
_cell_volume   243.97
_cell_formula_units_Z   3
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  K6  1  0.0  0.25  0.6  1.0
  K  K7  1  0.68  0.12  0.6  1.0
  K  K8  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.68  0.0  0.6  1.0
  Hf  Hf1  1  0.16  0.45  0.6  1.0
  Hf  Hf2  1  0.84  0.92  0.6  1.0
  Hf  Hf3  1  0.09  0.0  0.0  1.0
  Hf  Hf4  1  0.96  0.54  0.0  1.0
  Hf  Hf5  1  0.63  0.83  0.0  1.0

data_KHf2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.2
_cell_length_b   7.36
_cell_length_c   7.36
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2
_chemical_formula_sum   'K3 Hf6'
_cell_volume   243.97
_cell_formula_units_Z   3
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
  K  K1  1  0.6  0.0  0.25  1.0
  K  K2  1  0.6  0.68  0.12  1.0
  Hf  Hf3  1  -0.0  0.96  0.54  1.0
  Hf  Hf4  1  -0.0  0.09  0.0  1.0
  Hf  Hf5  1  0.0  0.63  0.83  1.0
  Hf  Hf6  1  0.6  0.16  0.45  1.0
  Hf  Hf7  1  0.6  0.68  0.0  1.0
  Hf  Hf8  1  0.6  0.84  0.92  1.0

K K K Hf Hf Hf Hf Hf Hf
K K K Hf Hf Hf Hf Hf Hf 0 4 o o o 0 7 - o + 1 3 o o o 1 7 o o + 2 6 o o o 2 7 - - o 2 8 - - o 3 5 o - o 3 8 o - + 4 7 - o + 5 8 o o + 6 7 - - o 