data_K4HfRe
_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   K4HfRe
_chemical_formula_sum   'K4 Hf1 Re1'
_cell_volume   187.16
_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  0.42  0.66  0.66  1.0
  K  K2  1  0.66  0.66  0.42  1.0
  K  K3  1  0.66  0.42  0.66  1.0
  K  K4  1  0.42  0.42  0.42  1.0
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Re  Re5  1  0.81  0.81  0.81  1.0

data_K4HfRe
_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   K4HfRe
_chemical_formula_sum   'K12 Hf3 Re3'
_cell_volume   561.47
_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  0.16  0.08  0.42  1.0
  K  K1  3  0.0  0.0  0.58  1.0
  Hf  Hf2  3  0.0  0.0  0.0  1.0
  Re  Re3  3  0.0  0.0  0.19  1.0

K K K K Hf Re
K K K K Hf Re 0 2 o o o 0 1 o o o 0 3 o o o 0 4 o + + 0 5 o o o 0 5 - o o 1 2 o o o 1 3 o o o 1 4 + + o 1 5 o o o 1 5 o o - 2 3 o o o 2 4 + o + 2 5 o o o 2 5 o - o 3 5 o o - 3 5 o - o 3 5 - o o 4 5 - - - 
K4HfRe crystallizes in the trigonal R3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to one K(2), two equivalent K(1), one Hf(1), and two equivalent Re(1) atoms. The K(1)-K(2) bond length is 2.64 Å. Both K(1)-K(1) bond lengths are 1.52 Å. The K(1)-Hf(1) bond length is 3.14 Å. There is one shorter (3.26 Å) and one longer (3.73 Å) K(1)-Re(1) bond length. In the second K site, K(2) is bonded in a 9-coordinate geometry to three equivalent K(1), three equivalent Hf(1), and three equivalent Re(1) atoms. All K(2)-Hf(1) bond lengths are 3.96 Å. All K(2)-Re(1) bond lengths are 3.81 Å. Hf(1) is bonded in a 7-coordinate geometry to three equivalent K(1), three equivalent K(2), and one Re(1) atom. The Hf(1)-Re(1) bond length is 2.99 Å. Re(1) is bonded in a 10-coordinate geometry to three equivalent K(2), six equivalent K(1), and one Hf(1) atom.