data_ScRe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   146.38
_cell_angle_beta   127.93
_cell_angle_gamma   63.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRe2Br
_chemical_formula_sum   'Sc1 Re2 Br1'
_cell_volume   69.42
_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  0.68  1.0
  Re  Re1  1  0.0  0.0  0.02  1.0
  Re  Re2  1  0.57  0.0  0.05  1.0
  Br  Br0  1  0.0  0.39  0.5  1.0

data_ScRe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.77
_cell_length_c   5.44
_cell_angle_alpha   116.03
_cell_angle_beta   106.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRe2Br
_chemical_formula_sum   'Sc1 Re2 Br1'
_cell_volume   69.42
_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  Sc0  1  0.32  0.32  0.32  1.0
  Re  Re1  1  0.52  0.95  0.52  1.0
  Re  Re2  1  0.98  0.98  0.98  1.0
  Br  Br3  1  0.5  0.89  0.89  1.0

Sc Re Re Br
Sc Re Re Br 0 1 o o + 0 2 o o + 0 2 - o o 1 3 o o o 1 2 - o o 2 3 + o o 
ScRe2Br crystallizes in the triclinic P1 space group. Sc(1) is bonded in a 5-coordinate geometry to one Re(1), two equivalent Re(2), and two equivalent Br(1) atoms. The Sc(1)-Re(1) bond length is 1.82 Å. There is one shorter (2.46 Å) and one longer (2.69 Å) Sc(1)-Re(2) bond length. There is one shorter (2.58 Å) and one longer (2.97 Å) Sc(1)-Br(1) bond length. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 3-coordinate geometry to one Sc(1) and two equivalent Br(1) atoms. There is one shorter (1.46 Å) and one longer (1.85 Å) Re(1)-Br(1) bond length. In the second Re site, Re(2) is bonded in a 3-coordinate geometry to two equivalent Sc(1) and one Br(1) atom. The Re(2)-Br(1) bond length is 2.16 Å. Br(1) is bonded in a 3-coordinate geometry to two equivalent Sc(1), one Re(2), and two equivalent Re(1) atoms.