data_Zr2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51
_cell_length_b   4.34
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Fe
_chemical_formula_sum   'Zr8 Fe4'
_cell_volume   225.75
_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
  Zr  Zr4  1  0.08  0.09  0.36  1.0
  Zr  Zr5  1  0.96  0.09  0.65  1.0
  Zr  Zr6  1  0.3  0.26  0.66  1.0
  Zr  Zr7  1  0.17  0.26  0.36  1.0
  Zr  Zr8  1  0.33  0.09  0.63  1.0
  Zr  Zr9  1  0.21  0.09  0.33  1.0
  Zr  Zr10  1  0.55  0.26  0.34  1.0
  Zr  Zr11  1  0.42  0.26  0.63  1.0
  Fe  Fe0  1  0.58  0.09  0.3  1.0
  Fe  Fe1  1  0.68  0.26  0.31  1.0
  Fe  Fe2  1  0.83  0.09  0.68  1.0
  Fe  Fe3  1  0.93  0.26  0.69  1.0

data_Zr2Fe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.34
_cell_length_b   6.51
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Zr2Fe
_chemical_formula_sum   'Zr8 Fe4'
_cell_volume   225.75
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.41  0.2  0.66  1.0
  Zr  Zr1  2  0.41  0.33  0.37  1.0
  Zr  Zr2  2  0.41  0.46  0.34  1.0
  Zr  Zr3  2  0.41  0.58  0.64  1.0
  Fe  Fe4  2  0.41  0.08  0.69  1.0
  Fe  Fe5  2  0.41  0.82  0.31  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Fe Fe Fe Fe
Zr Zr Zr Zr Zr Zr Zr Zr Fe Fe Fe Fe 0 5 o o o 0 3 o o o 1 11 o o o 1 10 o o o 2 4 o o o 2 7 o o o 3 5 o o o 4 7 o o o 6 8 o o o 6 9 o o o 8 9 o o o 10 11 o o o 
Zr2Fe is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Zr2Fe cluster. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(3), one Zr(4), and one Fe(2) atom. The Zr(1)-Zr(2) bond length is 2.47 Å. The Zr(1)-Zr(3) bond length is 0.86 Å. The Zr(1)-Zr(4) bond length is 0.94 Å. The Zr(1)-Fe(2) bond length is 2.77 Å. In the second Zr site, Zr(2) is bonded in a 2-coordinate geometry to one Zr(1), one Fe(1), and one Fe(2) atom. The Zr(2)-Fe(1) bond length is 0.81 Å. The Zr(2)-Fe(2) bond length is 0.86 Å. In the third Zr site, Zr(3) is bonded in a 2-coordinate geometry to one Zr(1) and one Zr(4) atom. The Zr(3)-Zr(4) bond length is 0.81 Å. In the fourth Zr site, Zr(4) is bonded in a 2-coordinate geometry to one Zr(1) and one Zr(3) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to one Zr(2) atom. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one Zr(1) and one Zr(2) atom.