data_Sc2ReB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   4.46
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2ReB
_chemical_formula_sum   'Sc2 Re1 B1'
_cell_volume   62.58
_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  0.73  0.73  0.73  1.0
  Sc  Sc3  1  0.58  0.58  0.58  1.0
  Re  Re1  1  0.15  0.15  0.15  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Sc2ReB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   10.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sc2ReB
_chemical_formula_sum   'Sc6 Re3 B3'
_cell_volume   187.73
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.27  1.0
  Sc  Sc1  3  0.0  0.0  0.42  1.0
  Re  Re2  3  0.0  0.0  0.85  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Sc Sc Re B
Sc Sc Re B 0 1 o o o 2 3 o o o 
Sc2ReB crystallizes in the trigonal R3m space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 8-coordinate geometry to one Sc(2), three equivalent Re(1), and four equivalent B(1) atoms. The Sc(1)-Sc(2) bond length is 1.65 Å. All Sc(1)-Re(1) bond lengths are 2.76 Å. There are three shorter (2.65 Å) and one longer (2.98 Å) Sc(1)-B(1) bond length. In the second Sc site, Sc(2) is bonded in a 7-coordinate geometry to one Sc(1), three equivalent Re(1), and three equivalent B(1) atoms. All Sc(2)-Re(1) bond lengths are 2.76 Å. All Sc(2)-B(1) bond lengths are 2.76 Å. Re(1) is bonded in a distorted single-bond geometry to three equivalent Sc(1), three equivalent Sc(2), and one B(1) atom. The Re(1)-B(1) bond length is 1.65 Å. B(1) is bonded in a distorted single-bond geometry to three equivalent Sc(2), four equivalent Sc(1), and one Re(1) atom.