data_LiCr2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.51
_cell_angle_alpha   99.49
_cell_angle_beta   99.49
_cell_angle_gamma   30.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCr2Fe
_chemical_formula_sum   'Li1 Cr2 Fe1'
_cell_volume   46.04
_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
  Cr  Cr0  1  0.43  0.0  0.16  1.0
  Cr  Cr1  1  0.48  0.0  0.28  1.0
  Fe  Fe2  1  0.95  0.0  0.22  1.0

data_LiCr2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.39
_cell_length_b   4.5
_cell_length_c   4.51
_cell_angle_alpha   99.49
_cell_angle_beta   90.0
_cell_angle_gamma   105.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCr2Fe
_chemical_formula_sum   'Li1 Cr2 Fe1'
_cell_volume   46.04
_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  Li0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.52  0.72  1.0
  Cr  Cr2  1  0.0  0.57  0.84  1.0
  Fe  Fe3  1  0.0  0.05  0.78  1.0

Li Cr Cr Fe
LiFe1(Cr)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Cr cluster and one LiFe1 cluster. In the Cr cluster, there are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted single-bond geometry to one Cr(2) atom. The Cr(1)-Cr(2) bond length is 0.56 Å. In the second Cr site, Cr(2) is bonded in a single-bond geometry to one Cr(1) atom. In the LiFe1 cluster, Li(1) is bonded in a single-bond geometry to one Fe(1) atom. The Li(1)-Fe(1) bond length is 1.05 Å. Fe(1) is bonded in a single-bond geometry to one Li(1) atom.