data_ScBiAs
_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   ScBiAs
_chemical_formula_sum   'Sc1 Bi1 As1'
_cell_volume   79.85
_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
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.42  0.42  0.42  1.0
  As  As0  1  0.71  0.71  0.71  1.0

data_ScBiAs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   11.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScBiAs
_chemical_formula_sum   'Sc3 Bi3 As3'
_cell_volume   239.54
_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
  Bi  Bi1  3  0.0  0.0  0.58  1.0
  As  As2  3  0.0  0.0  0.29  1.0

Sc Bi As
Sc Bi As 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 2 - o o 1 2 o - o 1 2 o o - 
ScBiAs is half-Heusler structured and crystallizes in the trigonal R3m space group. Sc(1) is bonded to three equivalent Bi(1) and four equivalent As(1) atoms to form distorted ScBi3As4 hexagonal pyramids that share corners with three equivalent As(1)Sc4Bi3 hexagonal pyramids, corners with six equivalent Sc(1)Bi3As4 hexagonal pyramids, edges with three equivalent As(1)Sc4Bi3 hexagonal pyramids, and edges with six equivalent Sc(1)Bi3As4 hexagonal pyramids. All Sc(1)-Bi(1) bond lengths are 2.96 Å. There are three shorter (2.83 Å) and one longer (3.45 Å) Sc(1)-As(1) bond length. Bi(1) is bonded in a distorted hexagonal planar geometry to three equivalent Sc(1) and three equivalent As(1) atoms. All Bi(1)-As(1) bond lengths are 2.83 Å. As(1) is bonded to four equivalent Sc(1) and three equivalent Bi(1) atoms to form distorted AsSc4Bi3 hexagonal pyramids that share corners with three equivalent Sc(1)Bi3As4 hexagonal pyramids, corners with six equivalent As(1)Sc4Bi3 hexagonal pyramids, edges with three equivalent Sc(1)Bi3As4 hexagonal pyramids, and edges with six equivalent As(1)Sc4Bi3 hexagonal pyramids.