data_KHf2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   131.37
_cell_angle_beta   131.37
_cell_angle_gamma   71.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2V
_chemical_formula_sum   'K1 Hf2 V1'
_cell_volume   90.13
_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  0.0  0.0  0.45  1.0
  Hf  Hf1  1  0.0  0.25  0.22  1.0
  V  V3  1  0.25  0.0  0.22  1.0

data_KHf2V
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   5.47
_cell_angle_alpha   114.32
_cell_angle_beta   114.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2V
_chemical_formula_sum   'K1 Hf2 V1'
_cell_volume   90.13
_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  0.03  0.25  0.03  1.0
  Hf  Hf2  1  0.55  0.0  0.55  1.0
  V  V3  1  0.78  0.0  0.03  1.0

K Hf Hf V
K Hf Hf V 0 2 o o o 0 3 o o o 0 1 o o o 1 2 o o o 1 3 o o o 
KHf2V crystallizes in the triclinic P1 space group. K(1) is bonded in an L-shaped geometry to one Hf(2), two equivalent Hf(1), and one V(1) atom. The K(1)-Hf(2) bond length is 1.08 Å. There is one shorter (2.43 Å) and one longer (3.03 Å) K(1)-Hf(1) bond length. The K(1)-V(1) bond length is 1.08 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Hf(2), and two equivalent V(1) atoms. There is one shorter (2.36 Å) and one longer (3.41 Å) Hf(1)-Hf(2) bond length. There is one shorter (2.36 Å) and one longer (3.41 Å) Hf(1)-V(1) bond length. In the second Hf site, Hf(2) is bonded in a single-bond geometry to one K(1) and two equivalent Hf(1) atoms. V(1) is bonded in a single-bond geometry to one K(1) and two equivalent Hf(1) atoms.