data_ScTaIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTaIn
_chemical_formula_sum   'Sc1 Ta1 In1'
_cell_volume   77.1
_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
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.69  0.69  0.69  1.0
  In  In0  1  0.38  0.38  0.38  1.0

data_ScTaIn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   11.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScTaIn
_chemical_formula_sum   'Sc3 Ta3 In3'
_cell_volume   231.3
_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
  Sc  Sc0  3  0.0  0.0  0.0  1.0
  Ta  Ta1  3  0.0  0.0  0.31  1.0
  In  In2  3  0.0  0.0  0.62  1.0

Sc Ta In
ScTaIn is half-Heusler structured and crystallizes in the trigonal R3m space group. Sc(1) is bonded to four equivalent Ta(1) and three equivalent In(1) atoms to form distorted ScTa4In3 hexagonal pyramids that share corners with six equivalent Ta(1)Sc4In4 hexagonal bipyramids, corners with four equivalent In(1)Sc3Ta4 hexagonal pyramids, corners with six equivalent Sc(1)Ta4In3 hexagonal pyramids, edges with three equivalent Ta(1)Sc4In4 hexagonal bipyramids, edges with six equivalent Sc(1)Ta4In3 hexagonal pyramids, and edges with six equivalent In(1)Sc3Ta4 hexagonal pyramids. There are three shorter (2.77 Å) and one longer (3.64 Å) Sc(1)-Ta(1) bond length. All Sc(1)-In(1) bond lengths are 2.81 Å. Ta(1) is bonded to four equivalent Sc(1) and four equivalent In(1) atoms to form distorted TaSc4In4 hexagonal bipyramids that share corners with six equivalent Sc(1)Ta4In3 hexagonal pyramids, corners with six equivalent In(1)Sc3Ta4 hexagonal pyramids, edges with twelve equivalent Ta(1)Sc4In4 hexagonal bipyramids, edges with three equivalent Sc(1)Ta4In3 hexagonal pyramids, and edges with three equivalent In(1)Sc3Ta4 hexagonal pyramids. There are three shorter (2.77 Å) and one longer (3.64 Å) Ta(1)-In(1) bond length. In(1) is bonded to three equivalent Sc(1) and four equivalent Ta(1) atoms to form distorted InSc3Ta4 hexagonal pyramids that share corners with six equivalent Ta(1)Sc4In4 hexagonal bipyramids, corners with four equivalent Sc(1)Ta4In3 hexagonal pyramids, corners with six equivalent In(1)Sc3Ta4 hexagonal pyramids, edges with three equivalent Ta(1)Sc4In4 hexagonal bipyramids, edges with six equivalent Sc(1)Ta4In3 hexagonal pyramids, and edges with six equivalent In(1)Sc3Ta4 hexagonal pyramids.