data_KHf2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.17
_cell_length_b   9.17
_cell_length_c   3.2
_cell_angle_alpha   99.38
_cell_angle_beta   99.38
_cell_angle_gamma   20.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2
_chemical_formula_sum   'K1 Hf2'
_cell_volume   91.12
_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  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.19  0.0  0.2  1.0
  Hf  Hf1  1  0.35  0.0  0.95  1.0

data_KHf2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   9.17
_cell_angle_alpha   100.05
_cell_angle_beta   99.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2
_chemical_formula_sum   'K1 Hf2'
_cell_volume   91.12
_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  0.05  0.0  0.65  1.0
  Hf  Hf2  1  0.8  0.0  0.81  1.0

K Hf Hf
K Hf Hf 0 1 o o o 1 2 o o - 