data_ScGa2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   7.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScGa2Au
_chemical_formula_sum   'Sc1 Ga2 Au1'
_cell_volume   72.42
_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  Sc3  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.6  0.6  0.21  1.0
  Ga  Ga2  1  0.6  0.6  0.89  1.0
  Au  Au0  1  0.0  0.0  0.55  1.0

data_ScGa2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   7.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScGa2Au
_chemical_formula_sum   'Sc2 Ga4 Au2'
_cell_volume   144.85
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ga  Ga1  2  0.1  0.5  0.21  1.0
  Ga  Ga2  2  0.1  0.5  0.89  1.0
  Au  Au3  2  0.0  0.0  0.55  1.0

Sc Ga Ga Au
Sc Ga Ga Au 0 2 - - - 0 2 - o - 0 2 o - - 0 1 - - o 0 1 o - o 0 1 - o o 0 3 o o - 1 2 o o - 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o 3 3 + o o 3 3 o + o 
ScAuGa2 crystallizes in the monoclinic Cm space group. Sc(1) is bonded in a 1-coordinate geometry to one Au(1), one Ga(2), and four equivalent Ga(1) atoms. The Sc(1)-Au(1) bond length is 3.19 Å. The Sc(1)-Ga(2) bond length is 1.99 Å. There are a spread of Sc(1)-Ga(1) bond distances ranging from 2.37-3.09 Å. Au(1) is bonded in a 11-coordinate geometry to one Sc(1), four equivalent Au(1), three equivalent Ga(1), and three equivalent Ga(2) atoms. All Au(1)-Au(1) bond lengths are 3.19 Å. There is one shorter (3.01 Å) and two longer (3.32 Å) Au(1)-Ga(1) bond lengths. There is one shorter (3.01 Å) and two longer (3.32 Å) Au(1)-Ga(2) bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 8-coordinate geometry to four equivalent Sc(1), three equivalent Au(1), and one Ga(2) atom. The Ga(1)-Ga(2) bond length is 2.31 Å. In the second Ga site, Ga(2) is bonded in a 1-coordinate geometry to one Sc(1), three equivalent Au(1), and one Ga(1) atom.