The material structure described by Sc2IrB6 crystallizes in the orthorhombic Pbam space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 14-coordinate geometry to three equivalent Ir(1), two equivalent B(1), two equivalent B(2), two equivalent B(4), two equivalent B(5), two equivalent B(6), and four equivalent B(3) atoms. In the second Sc site, Sc(2) is bonded in a 14-coordinate geometry to two equivalent Ir(1), two equivalent B(2), two equivalent B(4), two equivalent B(5), two equivalent B(6), and four equivalent B(1) atoms. Ir(1) is bonded in a 15-coordinate geometry to two equivalent Sc(2), three equivalent Sc(1), two equivalent B(2), two equivalent B(3), two equivalent B(4), two equivalent B(5), and two equivalent B(6) atoms. There are six inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Sc(1), four equivalent Sc(2), one B(1), one B(2), and one B(5) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Ir(1), one B(1), one B(4), and one B(6) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Sc(1), two equivalent Ir(1), one B(3), one B(4), and one B(5) atom. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Ir(1), one B(2), one B(3), and one B(6) atom. In the fifth B site, B(5) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Ir(1), one B(1), one B(3), and one B(6) atom. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Ir(1), one B(2), one B(4), and one B(5) atom. is represented by the CIF card [CIF]
data_Sc2B6Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.469
_cell_length_b   8.915
_cell_length_c   11.210
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   346.742
_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  Sc0  1  0.500  0.318  0.414  1.0
  Sc  Sc1  1  0.500  0.682  0.586  1.0
  Sc  Sc2  1  0.500  0.182  0.914  1.0
  Sc  Sc3  1  0.500  0.818  0.086  1.0
  Sc  Sc4  1  0.500  0.445  0.125  1.0
  Sc  Sc5  1  0.500  0.555  0.875  1.0
  Sc  Sc6  1  0.500  0.055  0.625  1.0
  Sc  Sc7  1  0.500  0.945  0.375  1.0
  B  B8  1  0.000  0.104  0.472  1.0
  B  B9  1  0.000  0.896  0.528  1.0
  B  B10  1  0.000  0.396  0.972  1.0
  B  B11  1  0.000  0.604  0.028  1.0
  B  B12  1  0.000  0.131  0.319  1.0
  B  B13  1  0.000  0.869  0.681  1.0
  B  B14  1  0.000  0.369  0.819  1.0
  B  B15  1  0.000  0.631  0.181  1.0
  B  B16  1  0.000  0.054  0.064  1.0
  B  B17  1  0.000  0.946  0.936  1.0
  B  B18  1  0.000  0.446  0.564  1.0
  B  B19  1  0.000  0.554  0.436  1.0
  B  B20  1  0.000  0.480  0.287  1.0
  B  B21  1  0.000  0.520  0.713  1.0
  B  B22  1  0.000  0.020  0.787  1.0
  B  B23  1  0.000  0.980  0.213  1.0
  B  B24  1  0.000  0.252  0.078  1.0
  B  B25  1  0.000  0.748  0.922  1.0
  B  B26  1  0.000  0.248  0.578  1.0
  B  B27  1  0.000  0.752  0.422  1.0
  B  B28  1  0.000  0.296  0.237  1.0
  B  B29  1  0.000  0.704  0.763  1.0
  B  B30  1  0.000  0.204  0.737  1.0
  B  B31  1  0.000  0.796  0.263  1.0
  Ir  Ir32  1  0.500  0.140  0.180  1.0
  Ir  Ir33  1  0.500  0.860  0.820  1.0
  Ir  Ir34  1  0.500  0.360  0.680  1.0
  Ir  Ir35  1  0.500  0.640  0.320  1.0
[/CIF]
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The material structure described by Sc2IrB6 crystallizes in the orthorhombic Pbam space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 14-coordinate geometry to three equivalent Ir(1), two equivalent B(1), two equivalent B(2), two equivalent B(4), two equivalent B(5), two equivalent B(6), and four equivalent B(3) atoms. In the second Sc site, Sc(2) is bonded in a 14-coordinate geometry to two equivalent Ir(1), two equivalent B(2), two equivalent B(4), two equivalent B(5), two equivalent B(6), and four equivalent B(1) atoms. Ir(1) is bonded in a 15-coordinate geometry to two equivalent Sc(2), three equivalent Sc(1), two equivalent B(2), two equivalent B(3), two equivalent B(4), two equivalent B(5), and two equivalent B(6) atoms. There are six inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Sc(1), four equivalent Sc(2), one B(1), one B(2), and one B(5) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Ir(1), one B(1), one B(4), and one B(6) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Sc(1), two equivalent Ir(1), one B(3), one B(4), and one B(5) atom. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Ir(1), one B(2), one B(3), and one B(6) atom. In the fifth B site, B(5) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Ir(1), one B(1), one B(3), and one B(6) atom. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Ir(1), one B(2), one B(4), and one B(5) atom. is represented by the CIF card [CIF]
data_Sc2B6Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.469
_cell_length_b   8.915
_cell_length_c   11.210
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   346.742
_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  Sc0  1  0.500  0.318  0.414  1.0
  Sc  Sc1  1  0.500  0.682  0.586  1.0
  Sc  Sc2  1  0.500  0.182  0.914  1.0
  Sc  Sc3  1  0.500  0.818  0.086  1.0
  Sc  Sc4  1  0.500  0.445  0.125  1.0
  Sc  Sc5  1  0.500  0.555  0.875  1.0
  Sc  Sc6  1  0.500  0.055  0.625  1.0
  Sc  Sc7  1  0.500  0.945  0.375  1.0
  B  B8  1  0.000  0.104  0.472  1.0
  B  B9  1  0.000  0.896  0.528  1.0
  B  B10  1  0.000  0.396  0.972  1.0
  B  B11  1  0.000  0.604  0.028  1.0
  B  B12  1  0.000  0.131  0.319  1.0
  B  B13  1  0.000  0.869  0.681  1.0
  B  B14  1  0.000  0.369  0.819  1.0
  B  B15  1  0.000  0.631  0.181  1.0
  B  B16  1  0.000  0.054  0.064  1.0
  B  B17  1  0.000  0.946  0.936  1.0
  B  B18  1  0.000  0.446  0.564  1.0
  B  B19  1  0.000  0.554  0.436  1.0
  B  B20  1  0.000  0.480  0.287  1.0
  B  B21  1  0.000  0.520  0.713  1.0
  B  B22  1  0.000  0.020  0.787  1.0
  B  B23  1  0.000  0.980  0.213  1.0
  B  B24  1  0.000  0.252  0.078  1.0
  B  B25  1  0.000  0.748  0.922  1.0
  B  B26  1  0.000  0.248  0.578  1.0
  B  B27  1  0.000  0.752  0.422  1.0
  B  B28  1  0.000  0.296  0.237  1.0
  B  B29  1  0.000  0.704  0.763  1.0
  B  B30  1  0.000  0.204  0.737  1.0
  B  B31  1  0.000  0.796  0.263  1.0
  Ir  Ir32  1  0.500  0.140  0.180  1.0
  Ir  Ir33  1  0.500  0.860  0.820  1.0
  Ir  Ir34  1  0.500  0.360  0.680  1.0
  Ir  Ir35  1  0.500  0.640  0.320  1.0
[/CIF]
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