data_NaTiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiSb
_chemical_formula_sum   'Na1 Ti1 Sb1'
_cell_volume   79.67
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.42  0.42  0.42  1.0
  Sb  Sb1  1  0.71  0.71  0.71  1.0

data_NaTiSb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   11.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaTiSb
_chemical_formula_sum   'Na3 Ti3 Sb3'
_cell_volume   239.01
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Ti  Ti1  3  0.0  0.0  0.58  1.0
  Sb  Sb2  3  0.0  0.0  0.29  1.0

Na Ti Sb
NaTiSb is half-Heusler structured and crystallizes in the trigonal R3m space group. Na(1) is bonded to three equivalent Ti(1) and four equivalent Sb(1) atoms to form distorted NaTi3Sb4 hexagonal pyramids that share corners with six equivalent Sb(1)Na4Ti4 hexagonal bipyramids, corners with four equivalent Ti(1)Na3Sb4 hexagonal pyramids, corners with six equivalent Na(1)Ti3Sb4 hexagonal pyramids, edges with three equivalent Sb(1)Na4Ti4 hexagonal bipyramids, edges with six equivalent Na(1)Ti3Sb4 hexagonal pyramids, and edges with six equivalent Ti(1)Na3Sb4 hexagonal pyramids. All Na(1)-Ti(1) bond lengths are 2.95 Å. There are three shorter (2.83 Å) and one longer (3.46 Å) Na(1)-Sb(1) bond length. Ti(1) is bonded to three equivalent Na(1) and four equivalent Sb(1) atoms to form distorted TiNa3Sb4 hexagonal pyramids that share corners with six equivalent Sb(1)Na4Ti4 hexagonal bipyramids, corners with four equivalent Na(1)Ti3Sb4 hexagonal pyramids, corners with six equivalent Ti(1)Na3Sb4 hexagonal pyramids, edges with three equivalent Sb(1)Na4Ti4 hexagonal bipyramids, edges with six equivalent Na(1)Ti3Sb4 hexagonal pyramids, and edges with six equivalent Ti(1)Na3Sb4 hexagonal pyramids. There are three shorter (2.83 Å) and one longer (3.46 Å) Ti(1)-Sb(1) bond length. Sb(1) is bonded to four equivalent Na(1) and four equivalent Ti(1) atoms to form distorted SbNa4Ti4 hexagonal bipyramids that share corners with six equivalent Na(1)Ti3Sb4 hexagonal pyramids, corners with six equivalent Ti(1)Na3Sb4 hexagonal pyramids, edges with twelve equivalent Sb(1)Na4Ti4 hexagonal bipyramids, edges with three equivalent Na(1)Ti3Sb4 hexagonal pyramids, and edges with three equivalent Ti(1)Na3Sb4 hexagonal pyramids.