data_KZrCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrCd
_chemical_formula_sum   'K1 Zr1 Cd1'
_cell_volume   108.03
_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
  Zr  Zr2  1  0.67  0.67  0.67  1.0
  Cd  Cd0  1  0.89  0.89  0.89  1.0

data_KZrCd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   13.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KZrCd
_chemical_formula_sum   'K3 Zr3 Cd3'
_cell_volume   324.1
_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
  Zr  Zr1  3  0.0  0.0  0.33  1.0
  Cd  Cd2  3  0.0  0.0  0.11  1.0

K Zr Cd
K Zr Cd 0 2 - - - 0 1 o - - 0 1 - o - 0 1 - - o 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 
KZrCd crystallizes in the trigonal R3m space group. K(1) is bonded in a single-bond geometry to three equivalent Zr(1) and one Cd(1) atom. All K(1)-Zr(1) bond lengths are 3.09 Å. The K(1)-Cd(1) bond length is 1.44 Å. Zr(1) is bonded to three equivalent K(1) and four equivalent Cd(1) atoms to form a mixture of distorted corner and edge-sharing ZrK3Cd4 trigonal pyramids. There is one shorter (2.88 Å) and three longer (3.43 Å) Zr(1)-Cd(1) bond lengths. Cd(1) is bonded in a single-bond geometry to one K(1) and four equivalent Zr(1) atoms.