data_TaCoSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   4.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCoSb
_chemical_formula_sum   'Ta1 Co1 Sb1'
_cell_volume   53.29
_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  0.49  0.49  0.49  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.48  0.48  0.48  1.0

data_TaCoSb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   10.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaCoSb
_chemical_formula_sum   'Ta3 Co3 Sb3'
_cell_volume   159.86
_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  0.51  1.0
  Co  Co1  3  0.0  0.0  0.0  1.0
  Sb  Sb2  3  0.0  0.0  0.52  1.0

Ta Co Sb
Ta Co Sb 0 2 o o o 0 1 + + o 0 1 + o + 0 1 + o o 0 1 o + + 0 1 o + o 0 1 o o + 1 2 - - o 1 2 - o - 1 2 - o o 1 2 o - - 1 2 o - o 1 2 o o - 
TaCoSb crystallizes in the trigonal R3m space group. Ta(1) is bonded in a single-bond geometry to three equivalent Co(1) and one Sb(1) atom. All Ta(1)-Co(1) bond lengths are 3.03 Å. The Ta(1)-Sb(1) bond length is 0.14 Å. Co(1) is bonded to three equivalent Ta(1) and three equivalent Sb(1) atoms to form edge-sharing CoTa3Sb3 octahedra. All Co(1)-Sb(1) bond lengths are 2.87 Å. Sb(1) is bonded in a single-bond geometry to one Ta(1) and three equivalent Co(1) atoms.