data_K4HfSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.1
_cell_length_b   7.1
_cell_length_c   7.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K4HfSc
_chemical_formula_sum   'K4 Hf1 Sc1'
_cell_volume   252.84
_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  0.77  0.77  0.27  1.0
  K  K2  1  0.77  0.27  0.77  1.0
  K  K3  1  0.27  0.77  0.77  1.0
  K  K4  1  0.27  0.27  0.27  1.0
  Hf  Hf0  1  0.51  0.51  0.51  1.0
  Sc  Sc5  1  0.0  0.0  0.0  1.0

data_K4HfSc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.1
_cell_length_b   7.1
_cell_length_c   17.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   K4HfSc
_chemical_formula_sum   'K12 Hf3 Sc3'
_cell_volume   758.51
_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  9  0.17  0.34  0.07  1.0
  K  K1  3  0.0  0.0  0.73  1.0
  Hf  Hf2  3  0.0  0.0  0.49  1.0
  Sc  Sc3  3  0.0  0.0  0.0  1.0

K K K K Hf Sc
K4ScHf crystallizes in the trigonal R3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a distorted linear geometry to two equivalent K(2), one Sc(1), and one Hf(1) atom. Both K(1)-K(2) bond lengths are 3.55 Å. The K(1)-Sc(1) bond length is 2.36 Å. The K(1)-Hf(1) bond length is 2.59 Å. In the second K site, K(2) is bonded to six equivalent K(1) and one Hf(1) atom to form distorted corner-sharing KK6Hf hexagonal pyramids. The K(2)-Hf(1) bond length is 4.15 Å. Sc(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent K(1) atoms. Hf(1) is bonded in a 3-coordinate geometry to one K(2) and three equivalent K(1) atoms.