data_KHf2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   122.73
_cell_angle_beta   122.73
_cell_angle_gamma   85.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2B
_chemical_formula_sum   'K1 Hf2 B1'
_cell_volume   72.34
_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  0.49  1.0
  Hf  Hf1  1  0.28  0.0  0.75  1.0
  Hf  Hf2  1  0.0  0.28  0.75  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_KHf2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.44
_cell_length_b   6.44
_cell_length_c   4.75
_cell_angle_alpha   90.0
_cell_angle_beta   132.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KHf2B
_chemical_formula_sum   'K2 Hf4 B2'
_cell_volume   144.68
_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  2  0.01  0.5  0.51  1.0
  Hf  Hf1  4  0.39  0.14  0.53  1.0
  B  B2  2  0.0  0.0  0.0  1.0

K Hf Hf B
K Hf Hf B 0 2 o o o 0 1 o o o 0 3 o o + 0 3 o o o 1 3 o o + 2 3 o o + 
KHf2B crystallizes in the monoclinic Cm space group. K(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hf(1) and one B(1) atom. Both K(1)-Hf(1) bond lengths are 1.21 Å. The K(1)-B(1) bond length is 2.34 Å. Hf(1) is bonded in a distorted single-bond geometry to one K(1) and two equivalent B(1) atoms. There is one shorter (2.21 Å) and one longer (2.97 Å) Hf(1)-B(1) bond length. B(1) is bonded in a 5-coordinate geometry to one K(1) and four equivalent Hf(1) atoms.