data_TaNiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   4.44
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNiSb
_chemical_formula_sum   'Ta1 Ni1 Sb1'
_cell_volume   61.85
_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  0.57  0.57  0.57  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.14  0.14  0.14  1.0

data_TaNiSb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   10.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaNiSb
_chemical_formula_sum   'Ta3 Ni3 Sb3'
_cell_volume   185.56
_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  0.43  1.0
  Ni  Ni1  3  0.0  0.0  -0.0  1.0
  Sb  Sb2  3  0.0  0.0  0.86  1.0

Ta Ni Sb
Ta Ni Sb 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 o o o 
TaNiSb crystallizes in the trigonal R3m space group. Ta(1) is bonded in a 6-coordinate geometry to three equivalent Ni(1) and three equivalent Sb(1) atoms. All Ta(1)-Ni(1) bond lengths are 2.77 Å. All Ta(1)-Sb(1) bond lengths are 2.77 Å. Ni(1) is bonded to three equivalent Ta(1) and one Sb(1) atom to form distorted NiTa3Sb tetrahedra that share corners with three equivalent Sb(1)Ta3Ni tetrahedra, corners with six equivalent Ni(1)Ta3Sb tetrahedra, and edges with three equivalent Sb(1)Ta3Ni tetrahedra. The Ni(1)-Sb(1) bond length is 1.51 Å. Sb(1) is bonded to three equivalent Ta(1) and one Ni(1) atom to form distorted SbTa3Ni tetrahedra that share corners with three equivalent Ni(1)Ta3Sb tetrahedra, corners with six equivalent Sb(1)Ta3Ni tetrahedra, and edges with three equivalent Ni(1)Ta3Sb tetrahedra.