The crystal structure described by ZrFeSi2 crystallizes in the orthorhombic Cmce space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 7-coordinate geometry to two equivalent Fe(1), two equivalent Fe(2), one Si(3), one Si(6), two equivalent Si(2), and three equivalent Si(5) atoms. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent Fe(2), one Si(3), two equivalent Si(1), two equivalent Si(2), and three equivalent Si(4) atoms. In the third Zr site, Zr(3) is bonded in a 12-coordinate geometry to two equivalent Fe(1), two equivalent Fe(3), one Si(3), one Si(5), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(6) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(3) is bonded in a 6-coordinate geometry to two equivalent Zr(3), one Si(4), one Si(6), two equivalent Si(1), and two equivalent Si(2) atoms. In the second Fe site, Fe(1) is bonded to two equivalent Zr(1), two equivalent Zr(3), two equivalent Fe(1), two equivalent Si(3), two equivalent Si(5), and two equivalent Si(6) atoms to form a mixture of distorted face, corner, and edge-sharing FeZr4Fe2Si6 cuboctahedra. In the third Fe site, Fe(2) is bonded to two equivalent Zr(1), two equivalent Zr(2), two equivalent Fe(2), two equivalent Si(3), two equivalent Si(4), and two equivalent Si(5) atoms to form a mixture of distorted face, corner, and edge-sharing FeZr4Fe2Si6 cuboctahedra. There are six inequivalent Si sites. In the first Si site, Si(5) is bonded in a 8-coordinate geometry to one Zr(3), three equivalent Zr(1), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the second Si site, Si(6) is bonded in a 7-coordinate geometry to one Zr(1), two equivalent Zr(3), one Fe(3), two equivalent Fe(1), and one Si(4) atom. In the third Si site, Si(4) is bonded in a 7-coordinate geometry to three equivalent Zr(2), one Fe(3), two equivalent Fe(2), and one Si(6) atom. In the fourth Si site, Si(1) is bonded in a 8-coordinate geometry to two equivalent Zr(2), two equivalent Zr(3), two equivalent Fe(3), and two equivalent Si(1) atoms. In the fifth Si site, Si(2) is bonded in a 10-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), two equivalent Zr(3), two equivalent Fe(3), and two equivalent Si(2) atoms. In the sixth Si site, Si(3) is bonded in a 7-coordinate geometry to one Zr(1), one Zr(2), one Zr(3), two equivalent Fe(1), and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_ZrFeSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.135
_cell_length_b   9.778
_cell_length_c   14.227
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   105.225
_symmetry_Int_Tables_number   1
_cell_volume   689.301
_cell_formula_units_Z   12
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
  Zr  Zr0  1  0.202  0.405  0.817  1.0
  Zr  Zr1  1  0.798  0.595  0.183  1.0
  Zr  Zr2  1  0.298  0.595  0.317  1.0
  Zr  Zr3  1  0.702  0.405  0.683  1.0
  Zr  Zr4  1  0.465  0.930  0.825  1.0
  Zr  Zr5  1  0.535  0.070  0.175  1.0
  Zr  Zr6  1  0.035  0.070  0.325  1.0
  Zr  Zr7  1  0.965  0.930  0.675  1.0
  Zr  Zr8  1  0.124  0.248  0.582  1.0
  Zr  Zr9  1  0.876  0.752  0.418  1.0
  Zr  Zr10  1  0.376  0.752  0.082  1.0
  Zr  Zr11  1  0.624  0.248  0.918  1.0
  Fe  Fe12  1  0.000  0.500  0.500  1.0
  Fe  Fe13  1  0.500  0.500  0.500  1.0
  Fe  Fe14  1  0.000  0.500  0.000  1.0
  Fe  Fe15  1  0.500  0.500  0.000  1.0
  Fe  Fe16  1  0.088  0.675  0.750  1.0
  Fe  Fe17  1  0.412  0.325  0.250  1.0
  Fe  Fe18  1  0.912  0.325  0.250  1.0
  Fe  Fe19  1  0.588  0.675  0.750  1.0
  Fe  Fe20  1  0.040  0.081  0.877  1.0
  Fe  Fe21  1  0.960  0.919  0.123  1.0
  Fe  Fe22  1  0.460  0.919  0.377  1.0
  Fe  Fe23  1  0.540  0.081  0.623  1.0
  Si  Si24  1  0.244  0.000  0.500  1.0
  Si  Si25  1  0.744  0.000  0.000  1.0
  Si  Si26  1  0.756  0.000  0.500  1.0
  Si  Si27  1  0.256  0.000  0.000  1.0
  Si  Si28  1  0.833  0.167  0.750  1.0
  Si  Si29  1  0.667  0.833  0.250  1.0
  Si  Si30  1  0.167  0.833  0.250  1.0
  Si  Si31  1  0.333  0.167  0.750  1.0
  Si  Si32  1  0.331  0.663  0.897  1.0
  Si  Si33  1  0.669  0.337  0.103  1.0
  Si  Si34  1  0.169  0.337  0.397  1.0
  Si  Si35  1  0.831  0.663  0.603  1.0
  Si  Si36  1  0.411  0.822  0.644  1.0
  Si  Si37  1  0.589  0.178  0.356  1.0
  Si  Si38  1  0.089  0.178  0.144  1.0
  Si  Si39  1  0.911  0.822  0.856  1.0
  Si  Si40  1  0.265  0.530  0.643  1.0
  Si  Si41  1  0.735  0.470  0.357  1.0
  Si  Si42  1  0.235  0.470  0.143  1.0
  Si  Si43  1  0.765  0.530  0.857  1.0
  Si  Si44  1  0.360  0.719  0.493  1.0
  Si  Si45  1  0.640  0.281  0.507  1.0
  Si  Si46  1  0.140  0.281  0.993  1.0
  Si  Si47  1  0.860  0.719  0.007  1.0
[/CIF]
.
The crystal structure described by ZrFeSi2 crystallizes in the orthorhombic Cmce space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 7-coordinate geometry to two equivalent Fe(1), two equivalent Fe(2), one Si(3), one Si(6), two equivalent Si(2), and three equivalent Si(5) atoms. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent Fe(2), one Si(3), two equivalent Si(1), two equivalent Si(2), and three equivalent Si(4) atoms. In the third Zr site, Zr(3) is bonded in a 12-coordinate geometry to two equivalent Fe(1), two equivalent Fe(3), one Si(3), one Si(5), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(6) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(3) is bonded in a 6-coordinate geometry to two equivalent Zr(3), one Si(4), one Si(6), two equivalent Si(1), and two equivalent Si(2) atoms. In the second Fe site, Fe(1) is bonded to two equivalent Zr(1), two equivalent Zr(3), two equivalent Fe(1), two equivalent Si(3), two equivalent Si(5), and two equivalent Si(6) atoms to form a mixture of distorted face, corner, and edge-sharing FeZr4Fe2Si6 cuboctahedra. In the third Fe site, Fe(2) is bonded to two equivalent Zr(1), two equivalent Zr(2), two equivalent Fe(2), two equivalent Si(3), two equivalent Si(4), and two equivalent Si(5) atoms to form a mixture of distorted face, corner, and edge-sharing FeZr4Fe2Si6 cuboctahedra. There are six inequivalent Si sites. In the first Si site, Si(5) is bonded in a 8-coordinate geometry to one Zr(3), three equivalent Zr(1), two equivalent Fe(1), and two equivalent Fe(2) atoms. In the second Si site, Si(6) is bonded in a 7-coordinate geometry to one Zr(1), two equivalent Zr(3), one Fe(3), two equivalent Fe(1), and one Si(4) atom. In the third Si site, Si(4) is bonded in a 7-coordinate geometry to three equivalent Zr(2), one Fe(3), two equivalent Fe(2), and one Si(6) atom. In the fourth Si site, Si(1) is bonded in a 8-coordinate geometry to two equivalent Zr(2), two equivalent Zr(3), two equivalent Fe(3), and two equivalent Si(1) atoms. In the fifth Si site, Si(2) is bonded in a 10-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), two equivalent Zr(3), two equivalent Fe(3), and two equivalent Si(2) atoms. In the sixth Si site, Si(3) is bonded in a 7-coordinate geometry to one Zr(1), one Zr(2), one Zr(3), two equivalent Fe(1), and two equivalent Fe(2) atoms. is represented by the CIF card [CIF]
data_ZrFeSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.135
_cell_length_b   9.778
_cell_length_c   14.227
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   105.225
_symmetry_Int_Tables_number   1
_cell_volume   689.301
_cell_formula_units_Z   12
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
  Zr  Zr0  1  0.202  0.405  0.817  1.0
  Zr  Zr1  1  0.798  0.595  0.183  1.0
  Zr  Zr2  1  0.298  0.595  0.317  1.0
  Zr  Zr3  1  0.702  0.405  0.683  1.0
  Zr  Zr4  1  0.465  0.930  0.825  1.0
  Zr  Zr5  1  0.535  0.070  0.175  1.0
  Zr  Zr6  1  0.035  0.070  0.325  1.0
  Zr  Zr7  1  0.965  0.930  0.675  1.0
  Zr  Zr8  1  0.124  0.248  0.582  1.0
  Zr  Zr9  1  0.876  0.752  0.418  1.0
  Zr  Zr10  1  0.376  0.752  0.082  1.0
  Zr  Zr11  1  0.624  0.248  0.918  1.0
  Fe  Fe12  1  0.000  0.500  0.500  1.0
  Fe  Fe13  1  0.500  0.500  0.500  1.0
  Fe  Fe14  1  0.000  0.500  0.000  1.0
  Fe  Fe15  1  0.500  0.500  0.000  1.0
  Fe  Fe16  1  0.088  0.675  0.750  1.0
  Fe  Fe17  1  0.412  0.325  0.250  1.0
  Fe  Fe18  1  0.912  0.325  0.250  1.0
  Fe  Fe19  1  0.588  0.675  0.750  1.0
  Fe  Fe20  1  0.040  0.081  0.877  1.0
  Fe  Fe21  1  0.960  0.919  0.123  1.0
  Fe  Fe22  1  0.460  0.919  0.377  1.0
  Fe  Fe23  1  0.540  0.081  0.623  1.0
  Si  Si24  1  0.244  0.000  0.500  1.0
  Si  Si25  1  0.744  0.000  0.000  1.0
  Si  Si26  1  0.756  0.000  0.500  1.0
  Si  Si27  1  0.256  0.000  0.000  1.0
  Si  Si28  1  0.833  0.167  0.750  1.0
  Si  Si29  1  0.667  0.833  0.250  1.0
  Si  Si30  1  0.167  0.833  0.250  1.0
  Si  Si31  1  0.333  0.167  0.750  1.0
  Si  Si32  1  0.331  0.663  0.897  1.0
  Si  Si33  1  0.669  0.337  0.103  1.0
  Si  Si34  1  0.169  0.337  0.397  1.0
  Si  Si35  1  0.831  0.663  0.603  1.0
  Si  Si36  1  0.411  0.822  0.644  1.0
  Si  Si37  1  0.589  0.178  0.356  1.0
  Si  Si38  1  0.089  0.178  0.144  1.0
  Si  Si39  1  0.911  0.822  0.856  1.0
  Si  Si40  1  0.265  0.530  0.643  1.0
  Si  Si41  1  0.735  0.470  0.357  1.0
  Si  Si42  1  0.235  0.470  0.143  1.0
  Si  Si43  1  0.765  0.530  0.857  1.0
  Si  Si44  1  0.360  0.719  0.493  1.0
  Si  Si45  1  0.640  0.281  0.507  1.0
  Si  Si46  1  0.140  0.281  0.993  1.0
  Si  Si47  1  0.860  0.719  0.007  1.0
[/CIF]
.