data_TaBSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBSb2
_chemical_formula_sum   'Ta1 B1 Sb2'
_cell_volume   78.17
_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
  Ta  Ta3  1  0.39  0.39  0.39  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.7  0.7  0.7  1.0
  Sb  Sb2  1  0.09  0.09  0.09  1.0

data_TaBSb2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   11.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaBSb2
_chemical_formula_sum   'Ta3 B3 Sb6'
_cell_volume   234.52
_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
  Ta  Ta0  3  0.0  0.0  0.61  1.0
  B  B1  3  0.0  0.0  0.0  1.0
  Sb  Sb2  3  0.0  0.0  0.3  1.0
  Sb  Sb3  3  0.0  0.0  0.91  1.0

Ta B Sb Sb
Ta B Sb Sb 0 3 o o + 0 3 o + o 0 3 + o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 3 o o o 1 2 o - - 1 2 - o - 1 2 - - o 2 3 o + + 2 3 + o + 2 3 + + o 
TaBSb2 crystallizes in the trigonal R3m space group. Ta(1) is bonded in a 11-coordinate geometry to three equivalent B(1), four equivalent Sb(1), and four equivalent Sb(2) atoms. All Ta(1)-B(1) bond lengths are 2.86 Å. There are three shorter (2.79 Å) and one longer (3.56 Å) Ta(1)-Sb(1) bond length. There are three shorter (2.79 Å) and one longer (3.56 Å) Ta(1)-Sb(2) bond length. B(1) is bonded in a single-bond geometry to three equivalent Ta(1), one Sb(2), and three equivalent Sb(1) atoms. The B(1)-Sb(2) bond length is 1.06 Å. All B(1)-Sb(1) bond lengths are 2.79 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 10-coordinate geometry to four equivalent Ta(1), three equivalent B(1), and three equivalent Sb(2) atoms. All Sb(1)-Sb(2) bond lengths are 2.86 Å. In the second Sb site, Sb(2) is bonded in a single-bond geometry to four equivalent Ta(1), one B(1), and three equivalent Sb(1) atoms.