data_Zr2InFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   7.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2InFe
_chemical_formula_sum   'Zr2 In1 Fe1'
_cell_volume   76.65
_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  Zr2  1  0.0  0.0  0.42  1.0
  Zr  Zr3  1  0.25  0.0  0.23  1.0
  In  In1  1  0.25  0.0  0.17  1.0
  Fe  Fe0  1  0.0  0.0  0.8  1.0

data_Zr2InFe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   7.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Zr2InFe
_chemical_formula_sum   'Zr2 In1 Fe1'
_cell_volume   76.66
_cell_formula_units_Z   1
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  1  0.0  0.0  0.42  1.0
  Zr  Zr1  1  0.25  0.0  0.23  1.0
  In  In2  1  0.25  0.0  0.17  1.0
  Fe  Fe3  1  0.0  0.0  0.8  1.0

Zr Zr In Fe
Zr2FeIn crystallizes in the monoclinic Pm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted bent 150 degrees geometry to one Zr(2) and one Fe(1) atom. The Zr(1)-Zr(2) bond length is 1.61 Å. The Zr(1)-Fe(1) bond length is 2.83 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one Zr(1) and one In(1) atom. The Zr(2)-In(1) bond length is 0.41 Å. Fe(1) is bonded in a 6-coordinate geometry to one Zr(1), four equivalent Fe(1), and one In(1) atom. All Fe(1)-Fe(1) bond lengths are 3.21 Å. The Fe(1)-In(1) bond length is 2.93 Å. In(1) is bonded in a single-bond geometry to one Zr(2) and one Fe(1) atom.