data_ScAu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   120.75
_cell_angle_beta   120.75
_cell_angle_gamma   88.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAu2Br
_chemical_formula_sum   'Sc1 Au2 Br1'
_cell_volume   82.16
_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
  Au  Au0  1  0.42  0.0  0.75  1.0
  Au  Au1  1  0.0  0.0  0.5  1.0
  Br  Br2  1  0.0  0.42  0.75  1.0

data_ScAu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.9
_cell_angle_alpha   119.62
_cell_angle_beta   119.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAu2Br
_chemical_formula_sum   'Sc1 Au2 Br1'
_cell_volume   82.16
_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
  Au  Au1  1  0.5  0.5  0.5  1.0
  Au  Au2  1  0.75  0.33  0.33  1.0
  Br  Br3  1  0.33  0.75  0.33  1.0

Sc Au Au Br
Sc Au Au Br 0 3 o o - 0 3 o - - 0 1 - o - 0 1 o o - 0 2 o o - 0 2 o o o 1 2 o o o 2 3 o o o 
ScAu2Br crystallizes in the triclinic P1 space group. Sc(1) is bonded in a 4-coordinate geometry to one Au(1), two equivalent Au(2), and one Br(1) atom. The Sc(1)-Au(1) bond length is 2.45 Å. There is one shorter (2.43 Å) and one longer (2.46 Å) Sc(1)-Au(2) bond length. The Sc(1)-Br(1) bond length is 2.45 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 2-coordinate geometry to one Sc(1) and one Au(2) atom. The Au(1)-Au(2) bond length is 1.78 Å. In the second Au site, Au(2) is bonded in a distorted see-saw-like geometry to two equivalent Sc(1), one Au(1), and one Br(1) atom. The Au(2)-Br(1) bond length is 1.78 Å. Br(1) is bonded in a distorted linear geometry to one Sc(1) and one Au(2) atom.