data_KCd4Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   6.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCd4Bi
_chemical_formula_sum   'K1 Cd4 Bi1'
_cell_volume   166.69
_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
  Cd  Cd1  1  0.28  0.28  0.46  1.0
  Cd  Cd2  1  0.28  0.46  0.28  1.0
  Cd  Cd3  1  0.46  0.28  0.28  1.0
  Cd  Cd4  1  0.46  0.46  0.46  1.0
  Bi  Bi0  1  0.18  0.18  0.18  1.0

data_KCd4Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   15.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KCd4Bi
_chemical_formula_sum   'K3 Cd12 Bi3'
_cell_volume   500.08
_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
  Cd  Cd1  9  0.06  0.12  0.66  1.0
  Cd  Cd2  3  0.0  0.0  0.54  1.0
  Bi  Bi3  3  0.0  0.0  0.82  1.0

K Cd Cd Cd Cd Bi
K Cd Cd Cd Cd Bi 0 3 - o o 0 2 o - o 0 1 o o - 0 5 o o o 1 3 o o o 1 2 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 
KCd4Bi crystallizes in the trigonal R3m space group. K(1) is bonded in a trigonal pyramidal geometry to three equivalent Cd(1) and one Bi(1) atom. All K(1)-Cd(1) bond lengths are 2.93 Å. The K(1)-Bi(1) bond length is 2.79 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 5-coordinate geometry to one K(1), one Cd(2), two equivalent Cd(1), and one Bi(1) atom. The Cd(1)-Cd(2) bond length is 1.93 Å. Both Cd(1)-Cd(1) bond lengths are 1.11 Å. The Cd(1)-Bi(1) bond length is 2.42 Å. In the second Cd site, Cd(2) is bonded in a 6-coordinate geometry to three equivalent Cd(1) and three equivalent Bi(1) atoms. All Cd(2)-Bi(1) bond lengths are 3.68 Å. Bi(1) is bonded in a 4-coordinate geometry to one K(1), three equivalent Cd(1), and three equivalent Cd(2) atoms.