data_CaCd4Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCd4Sb
_chemical_formula_sum   'Ca1 Cd4 Sb1'
_cell_volume   152.35
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.3  0.3  0.18  1.0
  Cd  Cd2  1  0.3  0.18  0.3  1.0
  Cd  Cd3  1  0.18  0.3  0.3  1.0
  Cd  Cd4  1  0.18  0.18  0.18  1.0
  Sb  Sb5  1  0.36  0.36  0.36  1.0

data_CaCd4Sb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   14.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaCd4Sb
_chemical_formula_sum   'Ca3 Cd12 Sb3'
_cell_volume   457.04
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Cd  Cd1  9  0.08  0.04  0.74  1.0
  Cd  Cd2  3  0.0  0.0  0.82  1.0
  Sb  Sb3  3  0.0  0.0  0.64  1.0

Ca Cd Cd Cd Cd Sb
Ca Cd Cd Cd Cd Sb 0 3 o - o 0 3 o o - 0 3 o o o 0 1 - o o 0 1 o - o 0 1 o o o 0 5 - o o 0 5 o - o 0 5 o o - 0 2 - o o 0 2 o o - 0 2 o o o 0 4 o o o 1 2 o o o 1 3 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 
CaCd4Sb crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted single-bond geometry to one Cd(2) and three equivalent Sb(1) atoms. The Ca(1)-Cd(2) bond length is 2.63 Å. All Ca(1)-Sb(1) bond lengths are 3.48 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 2-coordinate geometry to one Cd(2), two equivalent Cd(1), and one Sb(1) atom. The Cd(1)-Cd(2) bond length is 1.24 Å. Both Cd(1)-Cd(1) bond lengths are 0.72 Å. The Cd(1)-Sb(1) bond length is 1.52 Å. In the second Cd site, Cd(2) is bonded in a distorted single-bond geometry to one Ca(1) and three equivalent Cd(1) atoms. Sb(1) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Cd(1) atoms.