data_ScAs3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAs3Au
_chemical_formula_sum   'Sc1 As3 Au1'
_cell_volume   125.17
_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  Sc0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.5  0.0  0.5  1.0
  As  As2  1  0.5  0.5  0.0  1.0
  As  As3  1  0.0  0.5  0.5  1.0
  Au  Au4  1  0.5  0.5  0.5  1.0

data_ScAs3Au
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   ScAs3Au
_chemical_formula_sum   'Sc1 As3 Au1'
_cell_volume   125.17
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
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  1  0.0  0.0  0.0  1.0
  As  As1  3  0.0  0.5  0.5  1.0
  Au  Au2  1  0.5  0.5  0.5  1.0

Sc As As As Au
ScAuAs3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Sc(1) is bonded to twelve equivalent As(1) atoms to form ScAs12 cuboctahedra that share corners with twelve equivalent Sc(1)As12 cuboctahedra, faces with six equivalent Sc(1)As12 cuboctahedra, and faces with eight equivalent Au(1)As6 octahedra. There are a spread of Sc(1)-As(1) bond distances ranging from 3.53-3.55 Å. Au(1) is bonded to six equivalent As(1) atoms to form AuAs6 octahedra that share corners with six equivalent Au(1)As6 octahedra and faces with eight equivalent Sc(1)As12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.50 Å) and three longer (2.51 Å) Au(1)-As(1) bond lengths. As(1) is bonded in a distorted linear geometry to four equivalent Sc(1) and two equivalent Au(1) atoms.