data_LiInFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   5.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiInFe2
_chemical_formula_sum   'Li1 In1 Fe2'
_cell_volume   57.24
_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
  Li  Li3  1  0.0  0.0  0.0  1.0
  In  In2  1  0.0  0.0  0.85  1.0
  Fe  Fe0  1  0.58  0.58  0.2  1.0
  Fe  Fe1  1  0.58  0.58  0.51  1.0

data_LiInFe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   5.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiInFe2
_chemical_formula_sum   'Li2 In2 Fe4'
_cell_volume   114.48
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Li  Li0  2  0.0  0.0  0.0  1.0
  In  In1  2  0.0  0.0  0.85  1.0
  Fe  Fe2  2  0.08  0.5  0.2  1.0
  Fe  Fe3  2  0.08  0.5  0.51  1.0

Li In Fe Fe
Li In Fe Fe 0 1 o o - 2 3 o o o 
LiFe2In crystallizes in the monoclinic Cm space group. Li(1) is bonded in a distorted single-bond geometry to four equivalent Fe(1) and one In(1) atom. There are a spread of Li(1)-Fe(1) bond distances ranging from 2.18-2.85 Å. The Li(1)-In(1) bond length is 0.83 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to four equivalent Li(1) and one Fe(2) atom. The Fe(1)-Fe(2) bond length is 1.78 Å. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to one Fe(1), four equivalent Fe(2), and four equivalent In(1) atoms. All Fe(2)-Fe(2) bond lengths are 3.17 Å. There are a spread of Fe(2)-In(1) bond distances ranging from 2.71-3.27 Å. In(1) is bonded in a single-bond geometry to one Li(1) and four equivalent Fe(2) atoms.