data_KHf4In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf4In
_chemical_formula_sum   'K1 Hf4 In1'
_cell_volume   173.35
_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  K5  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.51  0.51  0.34  1.0
  Hf  Hf1  1  0.51  0.34  0.51  1.0
  Hf  Hf2  1  0.34  0.51  0.51  1.0
  Hf  Hf3  1  0.34  0.34  0.34  1.0
  In  In4  1  0.64  0.64  0.64  1.0

data_KHf4In
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   15.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KHf4In
_chemical_formula_sum   'K3 Hf12 In3'
_cell_volume   520.05
_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
  Hf  Hf1  9  0.11  0.06  0.55  1.0
  Hf  Hf2  3  0.0  0.0  0.66  1.0
  In  In3  3  0.0  0.0  0.36  1.0

K Hf Hf Hf Hf In
K Hf Hf Hf Hf In 0 5 - - o 0 5 - o - 0 5 o - - 0 4 - o o 0 4 o - o 0 4 o o - 0 2 - o o 0 2 o o - 0 1 - o o 0 1 o - o 0 3 o - o 0 3 o o - 1 2 o o o 1 3 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
KHf4In crystallizes in the trigonal R3m space group. K(1) is bonded in a 6-coordinate geometry to three equivalent Hf(2) and three equivalent In(1) atoms. All K(1)-Hf(2) bond lengths are 3.62 Å. All K(1)-In(1) bond lengths are 3.64 Å. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 2-coordinate geometry to one Hf(2), two equivalent Hf(1), and two equivalent In(1) atoms. The Hf(1)-Hf(2) bond length is 1.83 Å. Both Hf(1)-Hf(1) bond lengths are 1.06 Å. There is one shorter (2.90 Å) and one longer (3.77 Å) Hf(1)-In(1) bond length. In the second Hf site, Hf(2) is bonded in a 9-coordinate geometry to three equivalent K(1), three equivalent Hf(1), and three equivalent In(1) atoms. All Hf(2)-In(1) bond lengths are 3.66 Å. In(1) is bonded to three equivalent K(1), three equivalent Hf(2), and six equivalent Hf(1) atoms to form a mixture of distorted corner and edge-sharing InK3Hf9 cuboctahedra.