data_Sc2FeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   6.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2FeAu
_chemical_formula_sum   'Sc2 Fe1 Au1'
_cell_volume   69.7
_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  0.22  0.0  0.51  1.0
  Sc  Sc3  1  0.22  0.0  0.4  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.46  1.0

data_Sc2FeAu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   6.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Sc2FeAu
_chemical_formula_sum   'Sc2 Fe1 Au1'
_cell_volume   69.72
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.22  0.0  0.4  1.0
  Sc  Sc1  1  0.22  0.0  0.51  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.0  0.46  1.0

Sc Sc Fe Au
Sc2FeAu crystallizes in the monoclinic Pm space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 1-coordinate geometry to one Fe(1) and one Au(1) atom. The Sc(1)-Fe(1) bond length is 3.44 Å. The Sc(1)-Au(1) bond length is 0.79 Å. In the second Sc site, Sc(2) is bonded in a distorted single-bond geometry to two equivalent Fe(1) and one Au(1) atom. There is one shorter (2.88 Å) and one longer (3.73 Å) Sc(2)-Fe(1) bond length. The Sc(2)-Au(1) bond length is 0.79 Å. Fe(1) is bonded in a 8-coordinate geometry to one Sc(1), two equivalent Sc(2), four equivalent Fe(1), and one Au(1) atom. All Fe(1)-Fe(1) bond lengths are 3.18 Å. The Fe(1)-Au(1) bond length is 3.17 Å. Au(1) is bonded in a 2-coordinate geometry to one Sc(1), one Sc(2), and one Fe(1) atom.