The material structure described by Sc3IrSi3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 10-coordinate geometry to three equivalent Ir(1), two equivalent Si(2), two equivalent Si(3), and three equivalent Si(1) atoms. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to one Si(1), two equivalent Si(2), and three equivalent Si(3) atoms. In the third Sc site, Sc(3) is bonded in a 9-coordinate geometry to three equivalent Ir(1), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. Ir(1) is bonded in a 4-coordinate geometry to three equivalent Sc(1), three equivalent Sc(3), one Si(2), one Si(3), and two equivalent Si(1) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Sc(2), two equivalent Sc(3), three equivalent Sc(1), two equivalent Ir(1), and one Si(2) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Sc(3), one Ir(1), one Si(1), and one Si(3) atom. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(3), three equivalent Sc(2), one Ir(1), and one Si(2) atom. is represented by the CIF card [CIF]
data_Sc3Si3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.050
_cell_length_b   10.197
_cell_length_c   11.655
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   481.289
_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  0.250  0.877  0.020  1.0
  Sc  Sc1  1  0.250  0.623  0.520  1.0
  Sc  Sc2  1  0.750  0.123  0.980  1.0
  Sc  Sc3  1  0.750  0.377  0.480  1.0
  Sc  Sc4  1  0.250  0.920  0.602  1.0
  Sc  Sc5  1  0.250  0.580  0.102  1.0
  Sc  Sc6  1  0.750  0.080  0.398  1.0
  Sc  Sc7  1  0.750  0.420  0.898  1.0
  Sc  Sc8  1  0.250  0.659  0.800  1.0
  Sc  Sc9  1  0.250  0.841  0.300  1.0
  Sc  Sc10  1  0.750  0.341  0.200  1.0
  Sc  Sc11  1  0.750  0.159  0.700  1.0
  Si  Si12  1  0.250  0.014  0.822  1.0
  Si  Si13  1  0.250  0.486  0.322  1.0
  Si  Si14  1  0.750  0.986  0.178  1.0
  Si  Si15  1  0.750  0.514  0.678  1.0
  Si  Si16  1  0.250  0.249  0.842  1.0
  Si  Si17  1  0.250  0.251  0.342  1.0
  Si  Si18  1  0.750  0.751  0.158  1.0
  Si  Si19  1  0.750  0.749  0.658  1.0
  Si  Si20  1  0.250  0.193  0.545  1.0
  Si  Si21  1  0.250  0.307  0.045  1.0
  Si  Si22  1  0.750  0.807  0.455  1.0
  Si  Si23  1  0.750  0.693  0.955  1.0
  Ir  Ir24  1  0.250  0.389  0.677  1.0
  Ir  Ir25  1  0.250  0.111  0.177  1.0
  Ir  Ir26  1  0.750  0.611  0.323  1.0
  Ir  Ir27  1  0.750  0.889  0.823  1.0
[/CIF]
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The material structure described by Sc3IrSi3 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 10-coordinate geometry to three equivalent Ir(1), two equivalent Si(2), two equivalent Si(3), and three equivalent Si(1) atoms. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to one Si(1), two equivalent Si(2), and three equivalent Si(3) atoms. In the third Sc site, Sc(3) is bonded in a 9-coordinate geometry to three equivalent Ir(1), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. Ir(1) is bonded in a 4-coordinate geometry to three equivalent Sc(1), three equivalent Sc(3), one Si(2), one Si(3), and two equivalent Si(1) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Sc(2), two equivalent Sc(3), three equivalent Sc(1), two equivalent Ir(1), and one Si(2) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Sc(3), one Ir(1), one Si(1), and one Si(3) atom. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(3), three equivalent Sc(2), one Ir(1), and one Si(2) atom. is represented by the CIF card [CIF]
data_Sc3Si3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.050
_cell_length_b   10.197
_cell_length_c   11.655
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   481.289
_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  0.250  0.877  0.020  1.0
  Sc  Sc1  1  0.250  0.623  0.520  1.0
  Sc  Sc2  1  0.750  0.123  0.980  1.0
  Sc  Sc3  1  0.750  0.377  0.480  1.0
  Sc  Sc4  1  0.250  0.920  0.602  1.0
  Sc  Sc5  1  0.250  0.580  0.102  1.0
  Sc  Sc6  1  0.750  0.080  0.398  1.0
  Sc  Sc7  1  0.750  0.420  0.898  1.0
  Sc  Sc8  1  0.250  0.659  0.800  1.0
  Sc  Sc9  1  0.250  0.841  0.300  1.0
  Sc  Sc10  1  0.750  0.341  0.200  1.0
  Sc  Sc11  1  0.750  0.159  0.700  1.0
  Si  Si12  1  0.250  0.014  0.822  1.0
  Si  Si13  1  0.250  0.486  0.322  1.0
  Si  Si14  1  0.750  0.986  0.178  1.0
  Si  Si15  1  0.750  0.514  0.678  1.0
  Si  Si16  1  0.250  0.249  0.842  1.0
  Si  Si17  1  0.250  0.251  0.342  1.0
  Si  Si18  1  0.750  0.751  0.158  1.0
  Si  Si19  1  0.750  0.749  0.658  1.0
  Si  Si20  1  0.250  0.193  0.545  1.0
  Si  Si21  1  0.250  0.307  0.045  1.0
  Si  Si22  1  0.750  0.807  0.455  1.0
  Si  Si23  1  0.750  0.693  0.955  1.0
  Ir  Ir24  1  0.250  0.389  0.677  1.0
  Ir  Ir25  1  0.250  0.111  0.177  1.0
  Ir  Ir26  1  0.750  0.611  0.323  1.0
  Ir  Ir27  1  0.750  0.889  0.823  1.0
[/CIF]
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