data_ZrFe3Si2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   9.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe3Si2
_chemical_formula_sum   'Zr2 Fe6 Si4'
_cell_volume   179.17
_cell_formula_units_Z   2
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  Zr10  1  0.0  0.0  0.97  1.0
  Zr  Zr11  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.13  0.28  0.46  1.0
  Fe  Fe1  1  0.87  0.28  0.46  1.0
  Fe  Fe2  1  0.0  0.33  0.46  1.0
  Fe  Fe3  1  0.15  0.67  0.49  1.0
  Fe  Fe4  1  0.41  0.67  0.49  1.0
  Fe  Fe5  1  0.28  0.62  0.49  1.0
  Si  Si6  1  0.28  0.32  0.26  1.0
  Si  Si7  1  0.0  0.63  0.29  1.0
  Si  Si8  1  0.0  0.63  0.68  1.0
  Si  Si9  1  0.28  0.32  0.66  1.0

data_ZrFe3Si2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   9.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe3Si2
_chemical_formula_sum   'Zr2 Fe6 Si4'
_cell_volume   179.17
_cell_formula_units_Z   2
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  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.0  0.0  0.97  1.0
  Fe  Fe2  1  -0.0  0.33  0.46  1.0
  Fe  Fe3  1  0.13  0.28  0.46  1.0
  Fe  Fe4  1  0.15  0.67  0.49  1.0
  Fe  Fe5  1  0.28  0.62  0.49  1.0
  Fe  Fe6  1  0.41  0.67  0.49  1.0
  Fe  Fe7  1  0.87  0.28  0.46  1.0
  Si  Si8  1  -0.0  0.63  0.29  1.0
  Si  Si9  1  -0.0  0.63  0.68  1.0
  Si  Si10  1  0.28  0.32  0.26  1.0
  Si  Si11  1  0.28  0.32  0.66  1.0

Zr Zr Fe Fe Fe Fe Fe Fe Si Si Si Si
ZrFe3Si2 is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ZrFe3Si2 cluster. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted single-bond geometry to one Zr(2) atom. The Zr(1)-Zr(2) bond length is 0.27 Å. In the second Zr site, Zr(2) is bonded in a 3-coordinate geometry to one Zr(1), one Si(1), and one Si(2) atom. The Zr(2)-Si(1) bond length is 2.95 Å. The Zr(2)-Si(2) bond length is 3.33 Å. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to one Fe(3), one Si(1), and one Si(4) atom. The Fe(1)-Fe(3) bond length is 0.72 Å. The Fe(1)-Si(1) bond length is 2.06 Å. The Fe(1)-Si(4) bond length is 2.06 Å. In the second Fe site, Fe(2,5) is bonded in a single-bond geometry to one Fe(3) atom. The Fe(2,5)-Fe(3) bond length is 0.50 Å. In the third Fe site, Fe(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one Fe(2,5) atom. In the fourth Fe site, Fe(4) is bonded in a single-bond geometry to one Fe(6), one Si(2), and one Si(3) atom. The Fe(4)-Fe(6) bond length is 0.72 Å. The Fe(4)-Si(2) bond length is 2.06 Å. The Fe(4)-Si(3) bond length is 2.06 Å. In the fifth Fe site, Fe(6) is bonded in a distorted bent 150 degrees geometry to one Fe(2,5) and one Fe(4) atom. The Fe(6)-Fe(2,5) bond length is 0.50 Å. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 2-coordinate geometry to one Zr(2) and one Fe(1) atom. In the second Si site, Si(2) is bonded in a 1-coordinate geometry to one Zr(2) and one Fe(4) atom. In the third Si site, Si(3) is bonded in a 1-coordinate geometry to one Fe(4) atom. In the fourth Si site, Si(4) is bonded in a 1-coordinate geometry to one Fe(1) atom.