data_KBaCd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaCd4
_chemical_formula_sum   'K1 Ba1 Cd4'
_cell_volume   186.0
_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
  Ba  Ba0  1  0.27  0.27  0.27  1.0
  Cd  Cd1  1  0.4  0.4  0.66  1.0
  Cd  Cd2  1  0.4  0.66  0.4  1.0
  Cd  Cd3  1  0.66  0.4  0.4  1.0
  Cd  Cd4  1  0.66  0.66  0.66  1.0

data_KBaCd4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   15.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KBaCd4
_chemical_formula_sum   'K3 Ba3 Cd12'
_cell_volume   558.01
_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
  Ba  Ba1  3  0.0  0.0  0.73  1.0
  Cd  Cd2  9  0.09  0.18  0.51  1.0
  Cd  Cd3  3  0.0  0.0  0.34  1.0

K Ba Cd Cd Cd Cd
KBaCd4 crystallizes in the trigonal R3m space group. K(1) is bonded in a 6-coordinate geometry to three equivalent Cd(1) and three equivalent Cd(2) atoms. All K(1)-Cd(1) bond lengths are 3.62 Å. All K(1)-Cd(2) bond lengths are 3.70 Å. Ba(1) is bonded in a 3-coordinate geometry to three equivalent Cd(2) and six equivalent Cd(1) atoms. All Ba(1)-Cd(2) bond lengths are 3.84 Å. There are three shorter (3.24 Å) and three longer (3.60 Å) Ba(1)-Cd(1) bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd(2) is bonded in a 9-coordinate geometry to three equivalent K(1), three equivalent Ba(1), and three equivalent Cd(1) atoms. All Cd(2)-Cd(1) bond lengths are 2.96 Å. In the second Cd site, Cd(1) is bonded in a 6-coordinate geometry to one K(1), two equivalent Ba(1), one Cd(2), and two equivalent Cd(1) atoms. Both Cd(1)-Cd(1) bond lengths are 1.71 Å.