data_K2HfZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.7
_cell_length_b   7.7
_cell_length_c   7.7
_cell_angle_alpha   156.41
_cell_angle_beta   125.46
_cell_angle_gamma   60.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2HfZr
_chemical_formula_sum   'K2 Hf1 Zr1'
_cell_volume   147.95
_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  K1  1  0.0  0.0  0.11  1.0
  K  K2  1  0.57  0.0  0.52  1.0
  Hf  Hf0  1  0.0  0.53  0.83  1.0
  Zr  Zr3  1  0.0  0.0  0.18  1.0

data_K2HfZr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   7.06
_cell_length_c   7.7
_cell_angle_alpha   117.27
_cell_angle_beta   101.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2HfZr
_chemical_formula_sum   'K2 Hf1 Zr1'
_cell_volume   147.95
_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  0.11  0.11  1.0
  K  K1  1  0.0  0.52  0.95  1.0
  Hf  Hf2  1  0.47  0.3  0.3  1.0
  Zr  Zr3  1  0.0  0.18  0.18  1.0

K K Hf Zr
K2HfZr crystallizes in the triclinic P1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a single-bond geometry to one K(2) and one Zr(1) atom. The K(1)-K(2) bond length is 3.74 Å. The K(1)-Zr(1) bond length is 0.51 Å. In the second K site, K(2) is bonded in a 6-coordinate geometry to one K(1), two equivalent K(2), two equivalent Hf(1), and one Zr(1) atom. Both K(2)-K(2) bond lengths are 3.15 Å. There is one shorter (3.77 Å) and one longer (4.43 Å) K(2)-Hf(1) bond length. The K(2)-Zr(1) bond length is 3.60 Å. Hf(1) is bonded in a distorted bent 120 degrees geometry to two equivalent K(2) and two equivalent Zr(1) atoms. There is one shorter (1.59 Å) and one longer (2.08 Å) Hf(1)-Zr(1) bond length. Zr(1) is bonded in a single-bond geometry to one K(1), one K(2), and two equivalent Hf(1) atoms.