data_BaCd4Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   6.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCd4Sb
_chemical_formula_sum   'Ba1 Cd4 Sb1'
_cell_volume   169.78
_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
  Ba  Ba0  1  0.2  0.2  0.2  1.0
  Cd  Cd1  1  0.29  0.29  0.5  1.0
  Cd  Cd2  1  0.29  0.5  0.29  1.0
  Cd  Cd3  1  0.5  0.29  0.29  1.0
  Cd  Cd4  1  0.5  0.5  0.5  1.0
  Sb  Sb5  1  0.0  0.0  0.0  1.0

data_BaCd4Sb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   15.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCd4Sb
_chemical_formula_sum   'Ba3 Cd12 Sb3'
_cell_volume   509.34
_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
  Ba  Ba0  3  0.0  0.0  0.8  1.0
  Cd  Cd1  9  0.07  0.14  0.64  1.0
  Cd  Cd2  3  0.0  0.0  0.5  1.0
  Sb  Sb3  3  0.0  0.0  0.0  1.0

Ba Cd Cd Cd Cd Sb
BaCd4Sb crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 7-coordinate geometry to three equivalent Cd(1), three equivalent Cd(2), and one Sb(1) atom. All Ba(1)-Cd(1) bond lengths are 2.58 Å. All Ba(1)-Cd(2) bond lengths are 3.62 Å. The Ba(1)-Sb(1) bond length is 3.01 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 4-coordinate geometry to one Ba(1), one Cd(2), two equivalent Cd(1), and one Sb(1) atom. The Cd(1)-Cd(2) bond length is 2.29 Å. Both Cd(1)-Cd(1) bond lengths are 1.32 Å. The Cd(1)-Sb(1) bond length is 2.85 Å. In the second Cd site, Cd(2) is bonded in a 6-coordinate geometry to three equivalent Ba(1) and three equivalent Cd(1) atoms. Sb(1) is bonded in a trigonal pyramidal geometry to one Ba(1) and three equivalent Cd(1) atoms.