data_K2HfFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2HfFe
_chemical_formula_sum   'K2 Hf1 Fe1'
_cell_volume   96.42
_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  0.98  0.0  0.08  1.0
  K  K3  1  0.0  0.98  0.08  1.0
  Hf  Hf1  1  0.98  0.98  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_K2HfFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2HfFe
_chemical_formula_sum   'K4 Hf2 Fe2'
_cell_volume   192.85
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.49  0.49  0.08  1.0
  Hf  Hf1  2  0.48  0.5  -0.0  1.0
  Fe  Fe2  2  0.0  0.0  0.0  1.0

K K Hf Fe
K K Hf Fe 0 1 + - o 2 3 + + o 
K2HfFe crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two K2HfFe clusters. K(1) is bonded in a T-shaped geometry to one K(1), one Hf(1), and one Fe(1) atom. The K(1)-K(1) bond length is 0.12 Å. The K(1)-Hf(1) bond length is 0.51 Å. The K(1)-Fe(1) bond length is 0.51 Å. Hf(1) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Fe(1) atom. The Hf(1)-Fe(1) bond length is 0.12 Å. Fe(1) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Hf(1) atom.