The structure described by Zr3Fe8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 12-coordinate geometry to three equivalent Zr(2), three equivalent Fe(1), three equivalent Fe(4), and six equivalent Fe(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to three equivalent Zr(1), three equivalent Fe(2), three equivalent Fe(4), six equivalent Fe(1), and one Si(1) atom. In the third Zr site, Zr(3) is bonded in a 15-coordinate geometry to three equivalent Fe(1), three equivalent Fe(3), six equivalent Fe(2), and three equivalent Si(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Zr(1), one Zr(3), two equivalent Zr(2), one Fe(3), one Fe(4), four equivalent Fe(1), and two equivalent Si(1) atoms to form FeZr4Fe6Si2 cuboctahedra that share corners with two equivalent Fe(3)Zr3Fe6Si3 cuboctahedra, corners with two equivalent Fe(4)Zr6Fe6 cuboctahedra, corners with four equivalent Fe(1)Zr4Fe6Si2 cuboctahedra, corners with ten equivalent Fe(2)Zr5Fe6Si cuboctahedra, edges with two equivalent Fe(1)Zr4Fe6Si2 cuboctahedra, edges with four equivalent Fe(2)Zr5Fe6Si cuboctahedra, faces with three equivalent Fe(3)Zr3Fe6Si3 cuboctahedra, faces with three equivalent Fe(4)Zr6Fe6 cuboctahedra, faces with four equivalent Fe(2)Zr5Fe6Si cuboctahedra, and faces with eight equivalent Fe(1)Zr4Fe6Si2 cuboctahedra. In the second Fe site, Fe(2) is bonded to one Zr(2), two equivalent Zr(1), two equivalent Zr(3), one Fe(3), one Fe(4), four equivalent Fe(2), and one Si(1) atom to form FeZr5Fe6Si cuboctahedra that share corners with two equivalent Fe(3)Zr3Fe6Si3 cuboctahedra, corners with two equivalent Fe(4)Zr6Fe6 cuboctahedra, corners with four equivalent Fe(2)Zr5Fe6Si cuboctahedra, corners with ten equivalent Fe(1)Zr4Fe6Si2 cuboctahedra, edges with two equivalent Fe(2)Zr5Fe6Si cuboctahedra, edges with four equivalent Fe(1)Zr4Fe6Si2 cuboctahedra, faces with three equivalent Fe(3)Zr3Fe6Si3 cuboctahedra, faces with three equivalent Fe(4)Zr6Fe6 cuboctahedra, faces with four equivalent Fe(1)Zr4Fe6Si2 cuboctahedra, and faces with eight equivalent Fe(2)Zr5Fe6Si cuboctahedra. In the third Fe site, Fe(3) is bonded to three equivalent Zr(3), three equivalent Fe(1), three equivalent Fe(2), and three equivalent Si(1) atoms to form FeZr3Fe6Si3 cuboctahedra that share corners with six equivalent Fe(1)Zr4Fe6Si2 cuboctahedra, corners with six equivalent Fe(2)Zr5Fe6Si cuboctahedra, corners with six equivalent Fe(4)Zr6Fe6 cuboctahedra, edges with six equivalent Fe(3)Zr3Fe6Si3 cuboctahedra, faces with nine equivalent Fe(1)Zr4Fe6Si2 cuboctahedra, and faces with nine equivalent Fe(2)Zr5Fe6Si cuboctahedra. In the fourth Fe site, Fe(4) is bonded to three equivalent Zr(1), three equivalent Zr(2), three equivalent Fe(1), and three equivalent Fe(2) atoms to form FeZr6Fe6 cuboctahedra that share corners with six equivalent Fe(3)Zr3Fe6Si3 cuboctahedra, corners with six equivalent Fe(1)Zr4Fe6Si2 cuboctahedra, corners with six equivalent Fe(2)Zr5Fe6Si cuboctahedra, edges with six equivalent Fe(4)Zr6Fe6 cuboctahedra, faces with nine equivalent Fe(1)Zr4Fe6Si2 cuboctahedra, and faces with nine equivalent Fe(2)Zr5Fe6Si cuboctahedra. Si(1) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(3), three equivalent Fe(2), three equivalent Fe(3), and six equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Zr3Fe8Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.922
_cell_length_b   4.922
_cell_length_c   8.487
_cell_angle_alpha   106.855
_cell_angle_beta   73.145
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   167.750
_cell_formula_units_Z   1
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  0.375  0.625  0.874  1.0
  Zr  Zr1  1  0.996  0.004  0.012  1.0
  Zr  Zr2  1  0.503  0.497  0.490  1.0
  Fe  Fe3  1  0.436  0.564  0.190  1.0
  Fe  Fe4  1  0.938  0.062  0.683  1.0
  Fe  Fe5  1  0.436  0.063  0.190  1.0
  Fe  Fe6  1  0.938  0.559  0.683  1.0
  Fe  Fe7  1  0.188  0.812  0.436  1.0
  Fe  Fe8  1  0.688  0.312  0.937  1.0
  Fe  Fe9  1  0.937  0.564  0.190  1.0
  Fe  Fe10  1  0.441  0.062  0.683  1.0
  Si  Si11  1  0.873  0.127  0.380  1.0
[/CIF]
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The structure described by Zr3Fe8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 12-coordinate geometry to three equivalent Zr(2), three equivalent Fe(1), three equivalent Fe(4), and six equivalent Fe(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to three equivalent Zr(1), three equivalent Fe(2), three equivalent Fe(4), six equivalent Fe(1), and one Si(1) atom. In the third Zr site, Zr(3) is bonded in a 15-coordinate geometry to three equivalent Fe(1), three equivalent Fe(3), six equivalent Fe(2), and three equivalent Si(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Zr(1), one Zr(3), two equivalent Zr(2), one Fe(3), one Fe(4), four equivalent Fe(1), and two equivalent Si(1) atoms to form FeZr4Fe6Si2 cuboctahedra that share corners with two equivalent Fe(3)Zr3Fe6Si3 cuboctahedra, corners with two equivalent Fe(4)Zr6Fe6 cuboctahedra, corners with four equivalent Fe(1)Zr4Fe6Si2 cuboctahedra, corners with ten equivalent Fe(2)Zr5Fe6Si cuboctahedra, edges with two equivalent Fe(1)Zr4Fe6Si2 cuboctahedra, edges with four equivalent Fe(2)Zr5Fe6Si cuboctahedra, faces with three equivalent Fe(3)Zr3Fe6Si3 cuboctahedra, faces with three equivalent Fe(4)Zr6Fe6 cuboctahedra, faces with four equivalent Fe(2)Zr5Fe6Si cuboctahedra, and faces with eight equivalent Fe(1)Zr4Fe6Si2 cuboctahedra. In the second Fe site, Fe(2) is bonded to one Zr(2), two equivalent Zr(1), two equivalent Zr(3), one Fe(3), one Fe(4), four equivalent Fe(2), and one Si(1) atom to form FeZr5Fe6Si cuboctahedra that share corners with two equivalent Fe(3)Zr3Fe6Si3 cuboctahedra, corners with two equivalent Fe(4)Zr6Fe6 cuboctahedra, corners with four equivalent Fe(2)Zr5Fe6Si cuboctahedra, corners with ten equivalent Fe(1)Zr4Fe6Si2 cuboctahedra, edges with two equivalent Fe(2)Zr5Fe6Si cuboctahedra, edges with four equivalent Fe(1)Zr4Fe6Si2 cuboctahedra, faces with three equivalent Fe(3)Zr3Fe6Si3 cuboctahedra, faces with three equivalent Fe(4)Zr6Fe6 cuboctahedra, faces with four equivalent Fe(1)Zr4Fe6Si2 cuboctahedra, and faces with eight equivalent Fe(2)Zr5Fe6Si cuboctahedra. In the third Fe site, Fe(3) is bonded to three equivalent Zr(3), three equivalent Fe(1), three equivalent Fe(2), and three equivalent Si(1) atoms to form FeZr3Fe6Si3 cuboctahedra that share corners with six equivalent Fe(1)Zr4Fe6Si2 cuboctahedra, corners with six equivalent Fe(2)Zr5Fe6Si cuboctahedra, corners with six equivalent Fe(4)Zr6Fe6 cuboctahedra, edges with six equivalent Fe(3)Zr3Fe6Si3 cuboctahedra, faces with nine equivalent Fe(1)Zr4Fe6Si2 cuboctahedra, and faces with nine equivalent Fe(2)Zr5Fe6Si cuboctahedra. In the fourth Fe site, Fe(4) is bonded to three equivalent Zr(1), three equivalent Zr(2), three equivalent Fe(1), and three equivalent Fe(2) atoms to form FeZr6Fe6 cuboctahedra that share corners with six equivalent Fe(3)Zr3Fe6Si3 cuboctahedra, corners with six equivalent Fe(1)Zr4Fe6Si2 cuboctahedra, corners with six equivalent Fe(2)Zr5Fe6Si cuboctahedra, edges with six equivalent Fe(4)Zr6Fe6 cuboctahedra, faces with nine equivalent Fe(1)Zr4Fe6Si2 cuboctahedra, and faces with nine equivalent Fe(2)Zr5Fe6Si cuboctahedra. Si(1) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(3), three equivalent Fe(2), three equivalent Fe(3), and six equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Zr3Fe8Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.922
_cell_length_b   4.922
_cell_length_c   8.487
_cell_angle_alpha   106.855
_cell_angle_beta   73.145
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   167.750
_cell_formula_units_Z   1
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  0.375  0.625  0.874  1.0
  Zr  Zr1  1  0.996  0.004  0.012  1.0
  Zr  Zr2  1  0.503  0.497  0.490  1.0
  Fe  Fe3  1  0.436  0.564  0.190  1.0
  Fe  Fe4  1  0.938  0.062  0.683  1.0
  Fe  Fe5  1  0.436  0.063  0.190  1.0
  Fe  Fe6  1  0.938  0.559  0.683  1.0
  Fe  Fe7  1  0.188  0.812  0.436  1.0
  Fe  Fe8  1  0.688  0.312  0.937  1.0
  Fe  Fe9  1  0.937  0.564  0.190  1.0
  Fe  Fe10  1  0.441  0.062  0.683  1.0
  Si  Si11  1  0.873  0.127  0.380  1.0
[/CIF]
.