data_TaNbSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   4.61
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNbSb
_chemical_formula_sum   'Ta1 Nb1 Sb1'
_cell_volume   69.47
_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  Ta2  1  0.89  0.89  0.89  1.0
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.26  0.26  0.26  1.0

data_TaNbSb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   11.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaNbSb
_chemical_formula_sum   'Ta3 Nb3 Sb3'
_cell_volume   208.41
_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  0.11  1.0
  Nb  Nb1  3  0.0  0.0  0.0  1.0
  Sb  Sb2  3  0.0  0.0  0.74  1.0

Ta Nb Sb
Ta Nb Sb 0 1 + + + 0 2 + + o 0 2 + o + 0 2 o + + 1 2 o o o 1 2 o o - 1 2 o - o 1 2 - o o 
TaNbSb crystallizes in the trigonal R3m space group. Ta(1) is bonded in a distorted single-bond geometry to one Nb(1) and three equivalent Sb(1) atoms. The Ta(1)-Nb(1) bond length is 1.20 Å. All Ta(1)-Sb(1) bond lengths are 2.69 Å. Nb(1) is bonded in a distorted single-bond geometry to one Ta(1) and four equivalent Sb(1) atoms. There are three shorter (2.78 Å) and one longer (2.97 Å) Nb(1)-Sb(1) bond length. Sb(1) is bonded to three equivalent Ta(1) and four equivalent Nb(1) atoms to form a mixture of distorted edge and corner-sharing SbTa3Nb4 hexagonal pyramids.