data_YCdB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCdB4
_chemical_formula_sum   'Y1 Cd1 B4'
_cell_volume   77.79
_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
  Y  Y5  1  0.0  0.0  0.0  1.0
  Cd  Cd4  1  0.08  0.08  0.08  1.0
  B  B0  1  0.47  0.47  0.3  1.0
  B  B1  1  0.47  0.3  0.47  1.0
  B  B2  1  0.3  0.47  0.47  1.0
  B  B3  1  0.3  0.3  0.3  1.0

data_YCdB4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   11.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YCdB4
_chemical_formula_sum   'Y3 Cd3 B12'
_cell_volume   233.38
_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
  Y  Y0  3  0.0  0.0  0.0  1.0
  Cd  Cd1  3  0.0  0.0  0.92  1.0
  B  B2  9  0.11  0.06  0.58  1.0
  B  B3  3  0.0  0.0  0.7  1.0

Y Cd B B B B
Y Cd B B B B 0 1 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 4 5 o o o 
YCdB4 crystallizes in the trigonal R3m space group. Y(1) is bonded in a single-bond geometry to one Cd(1) and three equivalent B(2) atoms. The Y(1)-Cd(1) bond length is 0.97 Å. All Y(1)-B(2) bond lengths are 2.79 Å. Cd(1) is bonded in a single-bond geometry to one Y(1) and one B(2) atom. The Cd(1)-B(2) bond length is 2.59 Å. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 7-coordinate geometry to three equivalent Y(1), one Cd(1), and three equivalent B(1) atoms. All B(2)-B(1) bond lengths are 1.42 Å. In the second B site, B(1) is bonded in a 2-coordinate geometry to one B(2) and two equivalent B(1) atoms. Both B(1)-B(1) bond lengths are 0.82 Å.