data_KHf2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHf2Ni
_chemical_formula_sum   'K1 Hf2 Ni1'
_cell_volume   88.58
_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  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.54  0.54  0.54  1.0
  Hf  Hf1  1  0.31  0.31  0.31  1.0
  Ni  Ni3  1  0.77  0.77  0.77  1.0

data_KHf2Ni
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   12.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KHf2Ni
_chemical_formula_sum   'K3 Hf6 Ni3'
_cell_volume   265.73
_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
  Hf  Hf1  3  0.0  0.0  0.46  1.0
  Hf  Hf2  3  0.0  0.0  0.69  1.0
  Ni  Ni3  3  0.0  0.0  0.23  1.0

K Hf Hf Ni
K Hf Hf Ni 0 3 - - - 0 3 - - o 0 3 o - - 0 3 - o - 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 - 1 3 o o o 2 3 - o o 2 3 o - o 2 3 o o - 
KHf2Ni crystallizes in the trigonal R3m space group. K(1) is bonded in a 7-coordinate geometry to three equivalent Hf(2) and four equivalent Ni(1) atoms. All K(1)-Hf(2) bond lengths are 2.91 Å. There is one shorter (2.83 Å) and three longer (3.15 Å) K(1)-Ni(1) bond lengths. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 4-coordinate geometry to four equivalent Ni(1) atoms. There is one shorter (2.83 Å) and three longer (3.15 Å) Hf(1)-Ni(1) bond lengths. In the second Hf site, Hf(2) is bonded in a 3-coordinate geometry to three equivalent K(1) and three equivalent Ni(1) atoms. All Hf(2)-Ni(1) bond lengths are 3.29 Å. Ni(1) is bonded in a 11-coordinate geometry to four equivalent K(1), three equivalent Hf(2), and four equivalent Hf(1) atoms.