data_ScRh2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   3.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRh2Br
_chemical_formula_sum   'Sc1 Rh2 Br1'
_cell_volume   68.2
_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
  Rh  Rh1  1  0.51  0.28  0.65  1.0
  Rh  Rh2  1  0.51  0.72  0.65  1.0
  Br  Br0  1  0.01  0.0  0.0  1.0

data_ScRh2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   97.58
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRh2Br
_chemical_formula_sum   'Sc1 Rh2 Br1'
_cell_volume   68.2
_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
  Rh  Rh1  1  0.65  0.51  0.28  1.0
  Rh  Rh2  1  0.65  0.51  0.72  1.0
  Br  Br3  1  -0.0  0.01  0.0  1.0

Sc Rh Rh Br
ScRh2Br crystallizes in the triclinic P1 space group. Sc(1) is bonded in a single-bond geometry to one Rh(1), two equivalent Rh(2), and one Br(1) atom. The Sc(1)-Rh(1) bond length is 2.98 Å. There is one shorter (2.71 Å) and one longer (3.24 Å) Sc(1)-Rh(2) bond length. The Sc(1)-Br(1) bond length is 0.06 Å. There are two inequivalent Rh sites. In the first Rh site, Rh(1) is bonded in a 3-coordinate geometry to one Sc(1), two equivalent Rh(2), and one Br(1) atom. There is one shorter (2.01 Å) and one longer (2.56 Å) Rh(1)-Rh(2) bond length. The Rh(1)-Br(1) bond length is 2.71 Å. In the second Rh site, Rh(2) is bonded in a 5-coordinate geometry to two equivalent Sc(1), two equivalent Rh(1), and one Br(1) atom. The Rh(2)-Br(1) bond length is 2.98 Å. Br(1) is bonded in a single-bond geometry to one Sc(1), one Rh(1), and one Rh(2) atom.