data_KAlCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAlCd2
_chemical_formula_sum   'K1 Al1 Cd2'
_cell_volume   103.19
_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  K3  1  0.86  0.86  0.86  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.72  0.72  0.72  1.0
  Cd  Cd2  1  0.58  0.58  0.58  1.0

data_KAlCd2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   12.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KAlCd2
_chemical_formula_sum   'K3 Al3 Cd6'
_cell_volume   309.58
_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  0.14  1.0
  Al  Al1  3  0.0  0.0  1.0  1.0
  Cd  Cd2  3  0.0  0.0  0.28  1.0
  Cd  Cd3  3  0.0  0.0  0.42  1.0

K Al Cd Cd
K Al Cd Cd 0 2 o o o 0 1 + + + 2 3 o o o 
KCd2Al crystallizes in the trigonal R3m space group. K(1) is bonded in a linear geometry to one Cd(1), three equivalent Cd(2), and one Al(1) atom. The K(1)-Cd(1) bond length is 1.79 Å. All K(1)-Cd(2) bond lengths are 3.12 Å. The K(1)-Al(1) bond length is 1.79 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a distorted single-bond geometry to one K(1) and one Cd(2) atom. The Cd(1)-Cd(2) bond length is 1.79 Å. In the second Cd site, Cd(2) is bonded to three equivalent K(1) and one Cd(1) atom to form distorted corner-sharing CdK3Cd tetrahedra. Al(1) is bonded in a single-bond geometry to one K(1) atom.