The crystal structure described by FeSi2 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 8-coordinate geometry to four equivalent Si(1) and four equivalent Si(2) atoms. In the second Fe site, Fe(2) is bonded in a 8-coordinate geometry to four equivalent Si(1) and four equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Fe(1), two equivalent Fe(2), two equivalent Si(1), and three equivalent Si(2) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Fe(1), two equivalent Fe(2), two equivalent Si(2), and three equivalent Si(1) atoms. is represented by the CIF card [CIF]
data_FeSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.236
_cell_length_b   6.236
_cell_length_c   7.750
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   103.784
_symmetry_Int_Tables_number   1
_cell_volume   292.746
_cell_formula_units_Z   8
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
  Fe  Fe0  1  0.193  0.193  0.812  1.0
  Fe  Fe1  1  0.307  0.307  0.312  1.0
  Fe  Fe2  1  0.693  0.693  0.688  1.0
  Fe  Fe3  1  0.807  0.807  0.188  1.0
  Fe  Fe4  1  0.717  0.283  0.500  1.0
  Fe  Fe5  1  0.783  0.217  1.000  1.0
  Fe  Fe6  1  0.283  0.717  0.500  1.0
  Fe  Fe7  1  0.217  0.783  1.000  1.0
  Si  Si8  1  0.671  0.418  0.227  1.0
  Si  Si9  1  0.829  0.082  0.727  1.0
  Si  Si10  1  0.918  0.171  0.273  1.0
  Si  Si11  1  0.582  0.329  0.773  1.0
  Si  Si12  1  0.329  0.582  0.773  1.0
  Si  Si13  1  0.171  0.918  0.273  1.0
  Si  Si14  1  0.082  0.829  0.727  1.0
  Si  Si15  1  0.418  0.671  0.227  1.0
  Si  Si16  1  0.402  0.145  0.049  1.0
  Si  Si17  1  0.098  0.355  0.549  1.0
  Si  Si18  1  0.645  0.902  0.451  1.0
  Si  Si19  1  0.855  0.598  0.951  1.0
  Si  Si20  1  0.598  0.855  0.951  1.0
  Si  Si21  1  0.902  0.645  0.451  1.0
  Si  Si22  1  0.355  0.098  0.549  1.0
  Si  Si23  1  0.145  0.402  0.049  1.0
[/CIF]
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The crystal structure described by FeSi2 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 8-coordinate geometry to four equivalent Si(1) and four equivalent Si(2) atoms. In the second Fe site, Fe(2) is bonded in a 8-coordinate geometry to four equivalent Si(1) and four equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Fe(1), two equivalent Fe(2), two equivalent Si(1), and three equivalent Si(2) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Fe(1), two equivalent Fe(2), two equivalent Si(2), and three equivalent Si(1) atoms. is represented by the CIF card [CIF]
data_FeSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.236
_cell_length_b   6.236
_cell_length_c   7.750
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   103.784
_symmetry_Int_Tables_number   1
_cell_volume   292.746
_cell_formula_units_Z   8
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
  Fe  Fe0  1  0.193  0.193  0.812  1.0
  Fe  Fe1  1  0.307  0.307  0.312  1.0
  Fe  Fe2  1  0.693  0.693  0.688  1.0
  Fe  Fe3  1  0.807  0.807  0.188  1.0
  Fe  Fe4  1  0.717  0.283  0.500  1.0
  Fe  Fe5  1  0.783  0.217  1.000  1.0
  Fe  Fe6  1  0.283  0.717  0.500  1.0
  Fe  Fe7  1  0.217  0.783  1.000  1.0
  Si  Si8  1  0.671  0.418  0.227  1.0
  Si  Si9  1  0.829  0.082  0.727  1.0
  Si  Si10  1  0.918  0.171  0.273  1.0
  Si  Si11  1  0.582  0.329  0.773  1.0
  Si  Si12  1  0.329  0.582  0.773  1.0
  Si  Si13  1  0.171  0.918  0.273  1.0
  Si  Si14  1  0.082  0.829  0.727  1.0
  Si  Si15  1  0.418  0.671  0.227  1.0
  Si  Si16  1  0.402  0.145  0.049  1.0
  Si  Si17  1  0.098  0.355  0.549  1.0
  Si  Si18  1  0.645  0.902  0.451  1.0
  Si  Si19  1  0.855  0.598  0.951  1.0
  Si  Si20  1  0.598  0.855  0.951  1.0
  Si  Si21  1  0.902  0.645  0.451  1.0
  Si  Si22  1  0.355  0.098  0.549  1.0
  Si  Si23  1  0.145  0.402  0.049  1.0
[/CIF]
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