data_ScCoB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   11.16
_cell_length_c   3.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCoB4
_chemical_formula_sum   'Sc4 Co4 B16'
_cell_volume   207.02
_cell_formula_units_Z   4
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  Sc20  1  0.75  0.25  0.61  1.0
  Sc  Sc21  1  0.63  0.49  0.61  1.0
  Sc  Sc22  1  0.13  0.67  0.61  1.0
  Sc  Sc23  1  0.02  0.91  0.61  1.0
  Co  Co16  1  0.67  0.59  0.61  1.0
  Co  Co17  1  0.79  0.16  0.61  1.0
  Co  Co18  1  0.98  0.01  0.61  1.0
  Co  Co19  1  0.1  0.58  0.61  1.0
  B  B0  1  0.99  0.93  0.0  1.0
  B  B1  1  0.23  0.12  0.0  1.0
  B  B2  1  0.55  0.66  0.0  1.0
  B  B3  1  0.76  0.75  0.0  1.0
  B  B4  1  0.64  1.0  0.0  1.0
  B  B5  1  0.67  0.09  0.0  1.0
  B  B6  1  0.11  0.63  0.0  1.0
  B  B7  1  0.11  0.81  0.0  1.0
  B  B8  1  0.66  0.35  0.0  1.0
  B  B9  1  0.65  0.54  0.0  1.0
  B  B10  1  0.1  0.08  0.0  1.0
  B  B11  1  0.12  0.17  0.0  1.0
  B  B12  1  0.01  0.41  0.0  1.0
  B  B13  1  0.22  0.5  0.0  1.0
  B  B14  1  0.54  0.05  0.0  1.0
  B  B15  1  0.78  0.23  0.0  1.0

data_ScCoB4
_symmetry_space_group_name_H-M   P2
_cell_length_a   5.77
_cell_length_b   3.22
_cell_length_c   11.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   ScCoB4
_chemical_formula_sum   'Sc4 Co4 B16'
_cell_volume   207.02
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.25  0.39  0.41  1.0
  Sc  Sc1  2  0.37  0.39  0.17  1.0
  Co  Co2  2  0.29  0.39  0.51  1.0
  Co  Co3  2  0.4  0.39  0.08  1.0
  B  B4  2  0.15  -0.0  0.96  1.0
  B  B5  2  0.17  -0.0  0.58  1.0
  B  B6  2  0.26  -0.0  0.91  1.0
  B  B7  2  0.27  -0.0  0.45  1.0
  B  B8  2  0.28  -0.0  0.27  1.0
  B  B9  2  0.28  -0.0  0.0  1.0
  B  B10  2  0.38  -0.0  0.67  1.0
  B  B11  2  0.39  -0.0  0.15  1.0

Sc Sc Sc Sc Co Co Co Co B B B B B B B B B B B B B B B B
ScCoB4 crystallizes in the monoclinic P2 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 2-coordinate geometry to one Co(2), one B(1), and two equivalent B(8) atoms. The Sc(1)-Co(2) bond length is 1.08 Å. The Sc(1)-B(1) bond length is 1.29 Å. There is one shorter (1.76 Å) and one longer (2.31 Å) Sc(1)-B(8) bond length. In the second Sc site, Sc(2) is bonded in a 2-coordinate geometry to one Co(1), one B(7), two equivalent B(3), and two equivalent B(8) atoms. The Sc(2)-Co(1) bond length is 1.08 Å. The Sc(2)-B(7) bond length is 1.35 Å. There is one shorter (2.73 Å) and one longer (3.11 Å) Sc(2)-B(3) bond length. There is one shorter (2.03 Å) and one longer (2.52 Å) Sc(2)-B(8) bond length. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted single-bond geometry to one Sc(2) and two equivalent B(3) atoms. There is one shorter (1.64 Å) and one longer (2.22 Å) Co(1)-B(3) bond length. In the second Co site, Co(2) is bonded in a distorted single-bond geometry to one Sc(1) and two equivalent B(6) atoms. There is one shorter (1.64 Å) and one longer (2.22 Å) Co(2)-B(6) bond length. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to one Sc(1), one B(6), and one B(8) atom. The B(1)-B(6) bond length is 1.74 Å. The B(1)-B(8) bond length is 1.50 Å. In the second B site, B(2) is bonded in a 3-coordinate geometry to one B(2), one B(5), and one B(6) atom. The B(2)-B(2) bond length is 1.94 Å. The B(2)-B(5) bond length is 0.83 Å. The B(2)-B(6) bond length is 0.87 Å. In the third B site, B(3) is bonded in a 6-coordinate geometry to two equivalent Sc(2), two equivalent Co(1), one B(4), and one B(7) atom. The B(3)-B(4) bond length is 1.56 Å. The B(3)-B(7) bond length is 1.49 Å. In the fourth B site, B(4) is bonded in a 1-coordinate geometry to one B(3) and one B(8) atom. The B(4)-B(8) bond length is 2.12 Å. In the fifth B site, B(5) is bonded in a 2-coordinate geometry to one B(2) and one B(6) atom. The B(5)-B(6) bond length is 1.00 Å. In the sixth B site, B(6) is bonded in a 5-coordinate geometry to two equivalent Co(2), one B(1), one B(2), and one B(5) atom. In the seventh B site, B(7) is bonded in a 1-coordinate geometry to one Sc(2), one B(3), and one B(8) atom. The B(7)-B(8) bond length is 2.06 Å. In the eighth B site, B(8) is bonded in a 7-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), one B(1), one B(4), and one B(7) atom.