data_KHf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.21
_cell_length_b   8.21
_cell_length_c   9.17
_cell_angle_alpha   103.79
_cell_angle_beta   103.79
_cell_angle_gamma   22.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf
_chemical_formula_sum   'K3 Hf3'
_cell_volume   229.18
_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  K3  1  0.95  0.0  0.31  1.0
  K  K4  1  0.59  0.0  0.13  1.0
  K  K5  1  0.71  0.0  0.48  1.0
  Hf  Hf0  1  0.69  0.0  0.12  1.0
  Hf  Hf1  1  0.7  0.0  0.36  1.0
  Hf  Hf2  1  0.06  0.0  0.8  1.0

data_KHf
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   8.21
_cell_length_c   9.17
_cell_angle_alpha   103.79
_cell_angle_beta   90.0
_cell_angle_gamma   101.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf
_chemical_formula_sum   'K3 Hf3'
_cell_volume   229.18
_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  0.05  0.69  1.0
  K  K1  1  0.0  0.29  0.52  1.0
  K  K2  1  0.0  0.41  0.87  1.0
  Hf  Hf3  1  0.0  0.3  0.64  1.0
  Hf  Hf4  1  0.0  0.31  0.88  1.0
  Hf  Hf5  1  0.0  0.94  0.2  1.0

K K K Hf Hf Hf
K K K Hf Hf Hf 0 3 o o o 0 4 o o o 0 2 o o o 1 3 o o o 2 4 o o o 2 5 + o o 5 5 + - o 