data_Sc3B5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16
_cell_length_b   7.16
_cell_length_c   6.11
_cell_angle_alpha   97.92
_cell_angle_beta   97.92
_cell_angle_gamma   138.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3B5
_chemical_formula_sum   'Sc6 B10'
_cell_volume   191.11
_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  0.93  0.85  0.01  1.0
  Sc  Sc11  1  0.93  0.15  0.01  1.0
  Sc  Sc12  1  0.69  0.0  0.92  1.0
  Sc  Sc13  1  0.84  0.0  0.39  1.0
  Sc  Sc14  1  0.98  0.72  0.8  1.0
  Sc  Sc15  1  0.98  0.28  0.8  1.0
  B  B0  1  0.06  0.0  0.7  1.0
  B  B1  1  0.4  0.0  0.58  1.0
  B  B2  1  0.16  0.17  0.94  1.0
  B  B3  1  0.96  0.23  0.21  1.0
  B  B4  1  0.22  0.13  0.29  1.0
  B  B5  1  0.72  0.14  0.14  1.0
  B  B6  1  0.96  0.77  0.21  1.0
  B  B7  1  0.16  0.83  0.94  1.0
  B  B8  1  0.72  0.86  0.14  1.0
  B  B9  1  0.22  0.87  0.29  1.0

data_Sc3B5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.07
_cell_length_b   6.11
_cell_length_c   7.16
_cell_angle_alpha   82.08
_cell_angle_beta   69.27
_cell_angle_gamma   67.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3B5
_chemical_formula_sum   'Sc6 B10'
_cell_volume   191.11
_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  0.39  0.16  1.0
  Sc  Sc1  1  0.0  0.92  0.31  1.0
  Sc  Sc2  1  0.15  0.01  0.92  1.0
  Sc  Sc3  1  0.28  0.8  0.74  1.0
  Sc  Sc4  1  0.72  0.8  0.3  1.0
  Sc  Sc5  1  0.85  0.01  0.22  1.0
  B  B6  1  0.0  0.58  0.6  1.0
  B  B7  1  0.0  0.7  0.94  1.0
  B  B8  1  0.13  0.29  0.65  1.0
  B  B9  1  0.14  0.14  0.14  1.0
  B  B10  1  0.17  0.94  0.66  1.0
  B  B11  1  0.23  0.21  0.81  1.0
  B  B12  1  0.77  0.21  0.26  1.0
  B  B13  1  0.83  0.94  0.01  1.0
  B  B14  1  0.86  0.14  0.42  1.0
  B  B15  1  0.87  0.29  0.91  1.0

Sc Sc Sc Sc Sc Sc B B B B B B B B B B
Sc3B5 crystallizes in the triclinic P1 space group. There are six inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 5-coordinate geometry to one B(3), one B(5), one B(7), one B(8), and one B(9) atom. The Sc(1)-B(3) bond length is 1.75 Å. The Sc(1)-B(5) bond length is 1.76 Å. The Sc(1)-B(7) bond length is 1.48 Å. The Sc(1)-B(8) bond length is 1.87 Å. The Sc(1)-B(9) bond length is 1.86 Å. In the second Sc site, Sc(2) is bonded in a 3-coordinate geometry to one Sc(3), one Sc(6), one B(3), and one B(4) atom. The Sc(2)-Sc(3) bond length is 1.09 Å. The Sc(2)-Sc(6) bond length is 1.63 Å. The Sc(2)-B(3) bond length is 1.67 Å. The Sc(2)-B(4) bond length is 1.21 Å. In the third Sc site, Sc(3) is bonded in a 2-coordinate geometry to one Sc(2), one Sc(6), one B(2), and one B(6) atom. The Sc(3)-Sc(6) bond length is 1.88 Å. The Sc(3)-B(2) bond length is 2.77 Å. The Sc(3)-B(6) bond length is 1.45 Å. In the fourth Sc site, Sc(4) is bonded in a 1-coordinate geometry to one Sc(6), one B(1), and one B(9) atom. The Sc(4)-Sc(6) bond length is 2.51 Å. The Sc(4)-B(1) bond length is 2.28 Å. The Sc(4)-B(9) bond length is 1.38 Å. In the fifth Sc site, Sc(5) is bonded in a distorted single-bond geometry to one B(1), one B(8), and two equivalent B(2) atoms. The Sc(5)-B(1) bond length is 1.88 Å. The Sc(5)-B(8) bond length is 1.00 Å. There is one shorter (2.81 Å) and one longer (3.16 Å) Sc(5)-B(2) bond length. In the sixth Sc site, Sc(6) is bonded in a 7-coordinate geometry to one Sc(2), one Sc(3), one Sc(4), one B(1), one B(2), one B(3), and one B(8) atom. The Sc(6)-B(1) bond length is 2.52 Å. The Sc(6)-B(2) bond length is 2.85 Å. The Sc(6)-B(3) bond length is 2.12 Å. The Sc(6)-B(8) bond length is 2.96 Å. There are ten inequivalent B sites. In the first B site, B(1) is bonded in a 3-coordinate geometry to one Sc(4), one Sc(5), one Sc(6), and one B(3) atom. The B(1)-B(3) bond length is 1.44 Å. In the second B site, B(2) is bonded in a 5-coordinate geometry to one Sc(3), one Sc(6), two equivalent Sc(5), and one B(10) atom. The B(2)-B(10) bond length is 1.64 Å. In the third B site, B(3) is bonded in a 2-coordinate geometry to one Sc(1), one Sc(2), one Sc(6), and one B(1) atom. In the fourth B site, B(4) is bonded in a distorted single-bond geometry to one Sc(2) and one B(6) atom. The B(4)-B(6) bond length is 1.29 Å. In the fifth B site, B(5) is bonded in a 1-coordinate geometry to one Sc(1) and one B(10) atom. The B(5)-B(10) bond length is 1.91 Å. In the sixth B site, B(6) is bonded in a distorted single-bond geometry to one Sc(3) and one B(4) atom. In the seventh B site, B(7) is bonded in a distorted single-bond geometry to one Sc(1) and one B(10) atom. The B(7)-B(10) bond length is 1.37 Å. In the eighth B site, B(8) is bonded in a single-bond geometry to one Sc(1), one Sc(5), one Sc(6), and one B(10) atom. The B(8)-B(10) bond length is 2.08 Å. In the ninth B site, B(9) is bonded in a 1-coordinate geometry to one Sc(1) and one Sc(4) atom. In the tenth B site, B(10) is bonded in a 4-coordinate geometry to one B(2), one B(5), one B(7), and one B(8) atom.