data_KBa2Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBa2Hf
_chemical_formula_sum   'K1 Ba2 Hf1'
_cell_volume   178.91
_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  0.0  1.0
  Ba  Ba0  1  0.71  0.71  0.71  1.0
  Ba  Ba1  1  0.47  0.47  0.47  1.0
  Hf  Hf2  1  0.24  0.24  0.24  1.0

data_KBa2Hf
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   15.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KBa2Hf
_chemical_formula_sum   'K3 Ba6 Hf3'
_cell_volume   536.73
_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  0.0  1.0
  Ba  Ba1  3  0.0  0.0  0.29  1.0
  Ba  Ba2  3  0.0  0.0  0.53  1.0
  Hf  Hf3  3  0.0  0.0  0.76  1.0

K Ba Ba Hf
K Ba Ba Hf 0 3 o - o 0 3 - o o 0 3 o o - 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 3 o o + 1 3 o + o 1 3 + o o 2 3 o o o 2 3 o o + 2 3 + o o 2 3 o + o 
KBa2Hf crystallizes in the trigonal R3m space group. K(1) is bonded in a 7-coordinate geometry to four equivalent Ba(1) and four equivalent Hf(1) atoms. There are three shorter (3.71 Å) and one longer (4.52 Å) K(1)-Ba(1) bond length. There is one shorter (3.66 Å) and three longer (3.95 Å) K(1)-Hf(1) bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to four equivalent K(1), four equivalent Ba(2), and three equivalent Hf(1) atoms. There is one shorter (3.66 Å) and three longer (3.95 Å) Ba(1)-Ba(2) bond lengths. All Ba(1)-Hf(1) bond lengths are 4.24 Å. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to four equivalent Ba(1) and four equivalent Hf(1) atoms. There is one shorter (3.66 Å) and three longer (3.95 Å) Ba(2)-Hf(1) bond lengths. Hf(1) is bonded in a 11-coordinate geometry to four equivalent K(1), three equivalent Ba(1), and four equivalent Ba(2) atoms.