data_KHf3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   6.34
_cell_angle_alpha   151.09
_cell_angle_beta   65.09
_cell_angle_gamma   123.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf3
_chemical_formula_sum   'K1 Hf3'
_cell_volume   102.21
_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  0.04  1.0
  Hf  Hf0  1  0.58  0.88  0.02  1.0
  Hf  Hf1  1  0.58  0.12  0.02  1.0
  Hf  Hf2  1  0.0  0.34  1.0  1.0

data_KHf3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   6.04
_cell_length_c   6.34
_cell_angle_alpha   118.46
_cell_angle_beta   104.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf3
_chemical_formula_sum   'K1 Hf3'
_cell_volume   102.21
_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  0.96  0.96  1.0
  Hf  Hf1  1  0.29  0.86  0.28  1.0
  Hf  Hf2  1  0.34  0.35  0.35  1.0
  Hf  Hf3  1  0.54  0.11  0.53  1.0

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