data_BaCdB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCdB2
_chemical_formula_sum   'Ba1 Cd1 B2'
_cell_volume   79.08
_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  Ba2  1  0.41  0.41  0.41  1.0
  Cd  Cd3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.11  0.11  0.11  1.0
  B  B1  1  0.7  0.7  0.7  1.0

data_BaCdB2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   11.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCdB2
_chemical_formula_sum   'Ba3 Cd3 B6'
_cell_volume   237.24
_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  0.59  1.0
  Cd  Cd1  3  0.0  0.0  0.0  1.0
  B  B2  3  0.0  0.0  0.3  1.0
  B  B3  3  0.0  0.0  0.89  1.0

Ba Cd B B
Ba Cd B B 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o o + 0 1 o + o 0 1 + o o 0 3 - o o 0 3 o - o 0 3 o o - 1 2 o o o 1 3 o - - 1 3 - o - 1 3 - - o 2 3 o - - 2 3 - o - 2 3 - - o 
BaCdB2 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 11-coordinate geometry to three equivalent Cd(1), four equivalent B(1), and four equivalent B(2) atoms. All Ba(1)-Cd(1) bond lengths are 2.91 Å. There are three shorter (2.82 Å) and one longer (3.50 Å) Ba(1)-B(1) bond length. There are three shorter (2.82 Å) and one longer (3.50 Å) Ba(1)-B(2) bond length. Cd(1) is bonded in a single-bond geometry to three equivalent Ba(1), one B(1), and three equivalent B(2) atoms. The Cd(1)-B(1) bond length is 1.30 Å. All Cd(1)-B(2) bond lengths are 2.82 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to four equivalent Ba(1) and one Cd(1) atom. In the second B site, B(2) is bonded to four equivalent Ba(1) and three equivalent Cd(1) atoms to form a mixture of distorted edge and corner-sharing BBa4Cd3 hexagonal pyramids.