data_Sc4Re5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.19
_cell_length_b   8.19
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4Re5
_chemical_formula_sum   'Sc8 Re10'
_cell_volume   308.7
_cell_formula_units_Z   2
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  Sc10  1  0.0  0.0  0.65  1.0
  Sc  Sc11  1  0.0  0.0  0.0  1.0
  Sc  Sc12  1  0.21  0.0  0.98  1.0
  Sc  Sc13  1  0.39  0.51  0.98  1.0
  Sc  Sc14  1  0.49  0.58  0.98  1.0
  Sc  Sc15  1  0.98  0.0  0.33  1.0
  Sc  Sc16  1  0.51  0.58  0.33  1.0
  Sc  Sc17  1  0.61  0.51  0.33  1.0
  Re  Re0  1  0.59  0.0  0.98  1.0
  Re  Re1  1  0.7  0.24  0.98  1.0
  Re  Re2  1  0.8  0.85  0.98  1.0
  Re  Re3  1  0.6  0.0  0.33  1.0
  Re  Re4  1  0.2  0.85  0.33  1.0
  Re  Re5  1  0.3  0.24  0.33  1.0
  Re  Re6  1  0.0  0.73  0.65  1.0
  Re  Re7  1  0.1  0.37  0.0  1.0
  Re  Re8  1  0.1  0.37  0.65  1.0
  Re  Re9  1  0.0  0.73  0.0  1.0

data_Sc4Re5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.31
_cell_length_b   8.19
_cell_length_c   8.19
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4Re5
_chemical_formula_sum   'Sc8 Re10'
_cell_volume   308.7
_cell_formula_units_Z   2
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
  Sc  Sc1  1  0.33  0.51  0.58  1.0
  Sc  Sc2  1  0.33  0.61  0.51  1.0
  Sc  Sc3  1  0.33  0.98  0.0  1.0
  Sc  Sc4  1  0.65  0.0  0.0  1.0
  Sc  Sc5  1  0.98  0.21  0.0  1.0
  Sc  Sc6  1  0.98  0.39  0.51  1.0
  Sc  Sc7  1  0.98  0.49  0.58  1.0
  Re  Re8  1  -0.0  0.1  0.37  1.0
  Re  Re9  1  -0.0  -0.0  0.73  1.0
  Re  Re10  1  0.33  0.2  0.85  1.0
  Re  Re11  1  0.33  0.3  0.24  1.0
  Re  Re12  1  0.33  0.6  0.0  1.0
  Re  Re13  1  0.65  -0.0  0.73  1.0
  Re  Re14  1  0.65  0.1  0.37  1.0
  Re  Re15  1  0.98  0.59  0.0  1.0
  Re  Re16  1  0.98  0.7  0.24  1.0
  Re  Re17  1  0.98  0.8  0.85  1.0

Sc Sc Sc Sc Sc Sc Sc Sc Re Re Re Re Re Re Re Re Re Re
Sc Sc Sc Sc Sc Sc Sc Sc Re Re Re Re Re Re Re Re Re Re 0 5 - o o 0 1 o o + 0 13 o o o 0 14 o - o 1 10 - - - 1 5 - o o 1 2 o o - 1 13 o o o 1 17 o - o 2 17 o - + 2 12 o - + 2 13 o o + 3 4 o o o 3 13 o o + 3 15 o o + 5 12 + - o 5 13 + o o 6 7 o o o 6 13 o o o 7 13 o o o 8 9 o o o 8 11 o o + 10 17 + o + 12 17 o o o 12 14 o o o 12 13 o + o 13 15 o o o 13 16 o o o 14 17 o o + 15 16 o o - 
Sc4Re5 crystallizes in the triclinic P1 space group. There are eight inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 5-coordinate geometry to one Sc(2), one Sc(6), one Re(3), one Re(7), and one Re(9) atom. The Sc(1)-Sc(2) bond length is 1.83 Å. The Sc(1)-Sc(6) bond length is 1.74 Å. The Sc(1)-Re(3) bond length is 2.27 Å. The Sc(1)-Re(7) bond length is 2.21 Å. The Sc(1)-Re(9) bond length is 2.69 Å. In the second Sc site, Sc(2) is bonded in a distorted single-bond geometry to one Sc(1), one Sc(3), one Sc(6), one Re(10), one Re(3), and one Re(8) atom. The Sc(2)-Sc(3) bond length is 1.72 Å. The Sc(2)-Sc(6) bond length is 1.74 Å. The Sc(2)-Re(10) bond length is 2.21 Å. The Sc(2)-Re(3) bond length is 1.46 Å. The Sc(2)-Re(8) bond length is 2.69 Å. In the third Sc site, Sc(3) is bonded in a 4-coordinate geometry to one Sc(2), one Re(1), one Re(10), one Re(5), and one Re(6) atom. The Sc(3)-Re(1) bond length is 3.12 Å. The Sc(3)-Re(10) bond length is 2.01 Å. The Sc(3)-Re(5) bond length is 2.17 Å. The Sc(3)-Re(6) bond length is 2.54 Å. In the fourth Sc site, Sc(4) is bonded in a 2-coordinate geometry to one Sc(5), one Re(6), and one Re(8) atom. The Sc(4)-Sc(5) bond length is 0.72 Å. The Sc(4)-Re(6) bond length is 2.66 Å. The Sc(4)-Re(8) bond length is 2.12 Å. In the fifth Sc site, Sc(5) is bonded in a 2-coordinate geometry to one Sc(4), one Re(1), and one Re(3) atom. The Sc(5)-Re(1) bond length is 3.08 Å. The Sc(5)-Re(3) bond length is 2.39 Å. In the sixth Sc site, Sc(6) is bonded in a 6-coordinate geometry to one Sc(1), one Sc(2), one Re(3), one Re(4), one Re(5), and one Re(6) atom. The Sc(6)-Re(3) bond length is 2.29 Å. The Sc(6)-Re(4) bond length is 3.12 Å. The Sc(6)-Re(5) bond length is 2.58 Å. The Sc(6)-Re(6) bond length is 2.32 Å. In the seventh Sc site, Sc(7) is bonded in a distorted single-bond geometry to one Sc(8), one Re(4), and one Re(6) atom. The Sc(7)-Sc(8) bond length is 1.20 Å. The Sc(7)-Re(4) bond length is 3.09 Å. The Sc(7)-Re(6) bond length is 2.44 Å. In the eighth Sc site, Sc(8) is bonded in a 1-coordinate geometry to one Sc(7) and one Re(6) atom. The Sc(8)-Re(6) bond length is 2.39 Å. There are ten inequivalent Re sites. In the first Re site, Re(1) is bonded in a 5-coordinate geometry to one Sc(3), one Sc(5), one Re(2), one Re(3), and one Re(4) atom. The Re(1)-Re(2) bond length is 1.73 Å. The Re(1)-Re(3) bond length is 2.56 Å. The Re(1)-Re(4) bond length is 1.84 Å. In the second Re site, Re(2) is bonded in a 1-coordinate geometry to one Re(1) atom. In the third Re site, Re(3) is bonded in a distorted single-bond geometry to one Sc(1), one Sc(2), one Sc(5), one Sc(6), and one Re(1) atom. In the fourth Re site, Re(4) is bonded in a 3-coordinate geometry to one Sc(6), one Sc(7), and one Re(1) atom. In the fifth Re site, Re(5) is bonded in a 1-coordinate geometry to one Sc(3) and one Sc(6) atom. In the sixth Re site, Re(6) is bonded in a 5-coordinate geometry to one Sc(3), one Sc(4), one Sc(6), one Sc(7), and one Sc(8) atom. In the seventh Re site, Re(7) is bonded in a 1-coordinate geometry to one Sc(1) and one Re(10) atom. The Re(7)-Re(10) bond length is 1.83 Å. In the eighth Re site, Re(8) is bonded in a 3-coordinate geometry to one Sc(2), one Sc(4), and one Re(9) atom. The Re(8)-Re(9) bond length is 1.83 Å. In the ninth Re site, Re(9) is bonded in a 2-coordinate geometry to one Sc(1) and one Re(8) atom. In the tenth Re site, Re(10) is bonded in a 3-coordinate geometry to one Sc(2), one Sc(3), and one Re(7) atom.