data_K4TaRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   6.27
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K4TaRe
_chemical_formula_sum   'K4 Ta1 Re1'
_cell_volume   173.94
_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  K0  1  0.53  0.53  0.33  1.0
  K  K1  1  0.53  0.33  0.53  1.0
  K  K2  1  0.33  0.53  0.53  1.0
  K  K3  1  0.33  0.33  0.33  1.0
  Ta  Ta5  1  0.0  0.0  0.0  1.0
  Re  Re4  1  0.65  0.65  0.65  1.0

data_K4TaRe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   15.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   K4TaRe
_chemical_formula_sum   'K12 Ta3 Re3'
_cell_volume   521.83
_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  0.13  0.06  0.54  1.0
  K  K1  3  0.0  0.0  0.67  1.0
  Ta  Ta2  3  0.0  0.0  0.0  1.0
  Re  Re3  3  0.0  0.0  0.35  1.0

K K K K Ta Re
K4TaRe crystallizes in the trigonal R3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 2-coordinate geometry to one K(2), two equivalent K(1), three equivalent Ta(1), and two equivalent Re(1) atoms. The K(1)-K(2) bond length is 2.10 Å. Both K(1)-K(1) bond lengths are 1.21 Å. There are two shorter (3.87 Å) and one longer (4.28 Å) K(1)-Ta(1) bond length. There is one shorter (2.89 Å) and one longer (3.72 Å) K(1)-Re(1) bond length. In the second K site, K(2) is bonded in a distorted q6 geometry to three equivalent K(1), three equivalent Ta(1), and three equivalent Re(1) atoms. All K(2)-Ta(1) bond lengths are 3.62 Å. All K(2)-Re(1) bond lengths are 3.63 Å. Ta(1) is bonded in a 15-coordinate geometry to three equivalent K(2), nine equivalent K(1), and three equivalent Re(1) atoms. All Ta(1)-Re(1) bond lengths are 3.63 Å. Re(1) is bonded to three equivalent K(2), six equivalent K(1), and three equivalent Ta(1) atoms to form a mixture of distorted corner and edge-sharing ReK9Ta3 cuboctahedra.