data_ScOsAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScOsAu3
_chemical_formula_sum   'Sc1 Os1 Au3'
_cell_volume   123.88
_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
  Os  Os1  1  0.49  0.49  0.49  1.0
  Au  Au2  1  0.49  0.0  0.49  1.0
  Au  Au3  1  0.49  0.49  0.0  1.0
  Au  Au4  1  0.0  0.49  0.49  1.0

data_ScOsAu3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.05
_cell_length_b   7.05
_cell_length_c   8.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScOsAu3
_chemical_formula_sum   'Sc3 Os3 Au9'
_cell_volume   371.64
_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
  Os  Os1  3  0.0  0.0  0.49  1.0
  Au  Au2  9  0.0  0.5  1.0  1.0

Sc Os Au Au Au
Sc Os Au Au Au 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 2 o o o 1 2 o + o 1 3 o o o 1 3 o o + 
ScOsAu3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Sc(1) is bonded to twelve equivalent Au(1) atoms to form ScAu12 cuboctahedra that share corners with twelve equivalent Sc(1)Au12 cuboctahedra, faces with six equivalent Sc(1)Au12 cuboctahedra, and faces with eight equivalent Os(1)Au6 octahedra. There are a spread of Sc(1)-Au(1) bond distances ranging from 3.47-3.58 Å. Os(1) is bonded to six equivalent Au(1) atoms to form OsAu6 octahedra that share corners with six equivalent Os(1)Au6 octahedra and faces with eight equivalent Sc(1)Au12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.46 Å) and three longer (2.53 Å) Os(1)-Au(1) bond lengths. Au(1) is bonded to four equivalent Sc(1) and two equivalent Os(1) atoms to form a mixture of distorted corner, edge, and face-sharing AuSc4Os2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°.