data_LiCrFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   145.2
_cell_angle_beta   126.24
_cell_angle_gamma   65.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCrFe2
_chemical_formula_sum   'Li1 Cr1 Fe2'
_cell_volume   43.42
_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  0.0  0.0  0.84  1.0
  Fe  Fe1  1  0.37  0.0  0.05  1.0
  Fe  Fe2  1  0.0  0.07  0.79  1.0

data_LiCrFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   4.13
_cell_length_c   4.57
_cell_angle_alpha   116.88
_cell_angle_beta   107.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCrFe2
_chemical_formula_sum   'Li1 Cr1 Fe2'
_cell_volume   43.42
_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  0.16  0.16  0.16  1.0
  Fe  Fe2  1  0.21  0.27  0.27  1.0
  Fe  Fe3  1  0.32  0.95  0.32  1.0

Li Cr Fe Fe
Li Cr Fe Fe 0 1 o o - 0 2 o o o 1 3 o o o 1 2 o o + 2 3 o o - 
LiCrFe2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one LiCrFe2 cluster. Li(1) is bonded in a single-bond geometry to one Cr(1) and one Fe(1) atom. The Li(1)-Cr(1) bond length is 0.72 Å. The Li(1)-Fe(1) bond length is 1.56 Å. Cr(1) is bonded in a distorted bent 150 degrees geometry to one Li(1), one Fe(1), and one Fe(2) atom. The Cr(1)-Fe(1) bond length is 1.35 Å. The Cr(1)-Fe(2) bond length is 0.50 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one Li(1) and one Cr(1) atom. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one Cr(1) atom.