data_MgInFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   4.07
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   94.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgInFe2
_chemical_formula_sum   'Mg1 In1 Fe2'
_cell_volume   63.39
_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
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  In  In2  1  0.77  0.0  0.77  1.0
  Fe  Fe0  1  0.3  0.03  0.29  1.0
  Fe  Fe1  1  0.04  0.03  0.25  1.0

data_MgInFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.07
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   94.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgInFe2
_chemical_formula_sum   'Mg1 In1 Fe2'
_cell_volume   63.39
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  In  In1  1  0.77  0.0  0.77  1.0
  Fe  Fe2  1  0.04  0.03  0.25  1.0
  Fe  Fe3  1  0.3  0.03  0.29  1.0

Mg In Fe Fe
Mg In Fe Fe 0 1 - o - 0 3 o o o 2 3 o o o 
MgFe2In crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one MgFe2In cluster. Mg(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one In(1) atom. The Mg(1)-Fe(2) bond length is 1.40 Å. The Mg(1)-In(1) bond length is 1.39 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to one Fe(2) atom. The Fe(1)-Fe(2) bond length is 0.75 Å. In the second Fe site, Fe(2) is bonded in a distorted water-like geometry to one Mg(1) and one Fe(1) atom. In(1) is bonded in a single-bond geometry to one Mg(1) atom.