data_KRe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KRe2Bi
_chemical_formula_sum   'K1 Re2 Bi1'
_cell_volume   83.33
_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  0.0  0.0  0.0  1.0
  Re  Re2  1  0.2  0.2  0.2  1.0
  Re  Re3  1  0.73  0.73  0.73  1.0
  Bi  Bi0  1  0.47  0.47  0.47  1.0

data_KRe2Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   12.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KRe2Bi
_chemical_formula_sum   'K3 Re6 Bi3'
_cell_volume   249.98
_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
  Re  Re1  3  0.0  0.0  0.27  1.0
  Re  Re2  3  0.0  0.0  0.8  1.0
  Bi  Bi3  3  0.0  0.0  0.53  1.0

K Re Re Bi
K Re Re Bi 0 1 o - o 0 1 - o o 0 1 o o - 0 1 o o o 0 2 - - - 0 2 - - o 0 2 - o - 0 2 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 2 - - o 1 2 - o - 1 2 o - - 1 3 - o o 1 3 o - o 1 3 o o - 1 3 o o o 2 3 o o o 2 3 o o + 2 3 o + o 2 3 + o o 
KRe2Bi is Heusler structured and crystallizes in the trigonal R3m space group. K(1) is bonded in a 1-coordinate geometry to one Re(1), four equivalent Re(2), and six equivalent Bi(1) atoms. The K(1)-Re(1) bond length is 2.40 Å. There are three shorter (2.94 Å) and one longer (3.20 Å) K(1)-Re(2) bond length. There are three shorter (3.25 Å) and three longer (3.71 Å) K(1)-Bi(1) bond lengths. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a distorted single-bond geometry to one K(1) and four equivalent Bi(1) atoms. There are three shorter (2.94 Å) and one longer (3.20 Å) Re(1)-Bi(1) bond length. In the second Re site, Re(2) is bonded in a 8-coordinate geometry to four equivalent K(1) and four equivalent Bi(1) atoms. There are three shorter (2.94 Å) and one longer (3.20 Å) Re(2)-Bi(1) bond length. Bi(1) is bonded in a 14-coordinate geometry to six equivalent K(1), four equivalent Re(1), and four equivalent Re(2) atoms.