data_K2BaHf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   6.42
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaHf
_chemical_formula_sum   'K2 Ba1 Hf1'
_cell_volume   187.17
_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  0.27  0.27  0.27  1.0
  K  K3  1  0.81  0.81  0.81  1.0
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.54  0.54  0.54  1.0

data_K2BaHf
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   15.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   K2BaHf
_chemical_formula_sum   'K6 Ba3 Hf3'
_cell_volume   561.52
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.19  1.0
  K  K1  3  0.0  0.0  0.73  1.0
  Ba  Ba2  3  0.0  0.0  0.0  1.0
  Hf  Hf3  3  0.0  0.0  0.46  1.0

K K Ba Hf
K K Ba Hf 0 2 o o o 0 2 o o + 0 2 o + o 0 2 + o o 0 1 - - o 0 1 - o - 0 1 o - - 0 3 - o o 0 3 o - o 0 3 o o - 0 3 o o o 1 3 o o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 + + + 2 3 - - o 2 3 - o - 2 3 o - - 
K2BaHf is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Hf(1) atoms. There are three shorter (3.84 Å) and one longer (4.25 Å) K(1)-Ba(1) bond length. There are three shorter (3.84 Å) and one longer (4.25 Å) K(1)-Hf(1) bond length. In the second K site, K(2) is bonded in a 5-coordinate geometry to one Ba(1) and four equivalent Hf(1) atoms. The K(2)-Ba(1) bond length is 2.98 Å. There are three shorter (3.84 Å) and one longer (4.25 Å) K(2)-Hf(1) bond length. Ba(1) is bonded in a distorted single-bond geometry to one K(2), four equivalent K(1), and three equivalent Hf(1) atoms. All Ba(1)-Hf(1) bond lengths are 4.21 Å. Hf(1) is bonded in a 11-coordinate geometry to four equivalent K(1), four equivalent K(2), and three equivalent Ba(1) atoms.