data_Li2CrFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.93
_cell_length_c   7.83
_cell_angle_alpha   79.01
_cell_angle_beta   77.51
_cell_angle_gamma   73.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CrFeO4
_chemical_formula_sum   'Li6 Cr3 Fe3 O12'
_cell_volume   220.13
_cell_formula_units_Z   3
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  0.79  0.14  0.52  1.0
  Li  Li1  1  0.25  0.92  0.27  1.0
  Li  Li2  1  0.71  0.59  0.05  1.0
  Li  Li3  1  0.11  0.0  0.0  1.0
  Li  Li4  1  0.25  0.37  0.78  1.0
  Li  Li5  1  0.26  0.82  0.31  1.0
  Cr  Cr6  1  0.54  0.45  0.03  1.0
  Cr  Cr7  1  0.85  0.29  0.54  1.0
  Cr  Cr8  1  0.4  0.06  0.28  1.0
  Fe  Fe9  1  0.96  0.84  0.0  1.0
  Fe  Fe10  1  0.1  0.68  0.29  1.0
  Fe  Fe11  1  0.1  0.21  0.79  1.0
  O  O12  1  0.95  0.52  0.45  1.0
  O  O13  1  0.1  1.0  0.85  1.0
  O  O14  1  0.81  0.62  0.88  1.0
  O  O15  1  0.56  0.78  0.59  1.0
  O  O16  1  0.24  0.36  0.99  1.0
  O  O17  1  0.94  0.95  0.0  1.0
  O  O18  1  0.42  0.29  0.23  1.0
  O  O19  1  0.25  0.39  0.59  1.0
  O  O20  1  0.08  0.44  0.35  1.0
  O  O21  1  0.56  0.2  0.11  1.0
  O  O22  1  0.39  0.73  0.72  1.0
  O  O23  1  0.7  0.12  0.7  1.0

data_Li2CrFeO4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.11
_cell_length_b   5.93
_cell_length_c   7.83
_cell_angle_alpha   79.01
_cell_angle_beta   77.51
_cell_angle_gamma   73.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CrFeO4
_chemical_formula_sum   'Li6 Cr3 Fe3 O12'
_cell_volume   220.13
_cell_formula_units_Z   3
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  0.11  0.0  0.0  1.0
  Li  Li1  1  0.25  0.92  0.27  1.0
  Li  Li2  1  0.25  0.37  0.78  1.0
  Li  Li3  1  0.26  0.82  0.31  1.0
  Li  Li4  1  0.71  0.59  0.05  1.0
  Li  Li5  1  0.79  0.14  0.52  1.0
  Cr  Cr6  1  0.4  0.06  0.28  1.0
  Cr  Cr7  1  0.54  0.45  0.03  1.0
  Cr  Cr8  1  0.85  0.29  0.54  1.0
  Fe  Fe9  1  0.1  0.21  0.79  1.0
  Fe  Fe10  1  0.1  0.68  0.29  1.0
  Fe  Fe11  1  0.96  0.84  0.0  1.0
  O  O12  1  0.08  0.44  0.35  1.0
  O  O13  1  0.1  1.0  0.85  1.0
  O  O14  1  0.24  0.36  0.99  1.0
  O  O15  1  0.25  0.39  0.59  1.0
  O  O16  1  0.39  0.73  0.72  1.0
  O  O17  1  0.42  0.29  0.23  1.0
  O  O18  1  0.56  0.78  0.59  1.0
  O  O19  1  0.56  0.2  0.11  1.0
  O  O20  1  0.7  0.12  0.7  1.0
  O  O21  1  0.81  0.62  0.88  1.0
  O  O22  1  0.94  0.95  0.0  1.0
  O  O23  1  0.95  0.52  0.45  1.0

Li Li Li Li Li Li Cr Cr Cr Fe Fe Fe O O O O O O O O O O O O
Li2CrFeO4 is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Li2CrFeO4 cluster. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in an L-shaped geometry to one Cr(2) and one O(12) atom. The Li(1)-Cr(2) bond length is 1.03 Å. The Li(1)-O(12) bond length is 1.38 Å. In the second Li site, Li(2) is bonded in a bent 120 degrees geometry to one Li(6) and one Cr(3) atom. The Li(2)-Li(6) bond length is 0.57 Å. The Li(2)-Cr(3) bond length is 1.35 Å. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to one Cr(1) and one O(3) atom. The Li(3)-Cr(1) bond length is 1.42 Å. The Li(3)-O(3) bond length is 1.34 Å. In the fourth Li site, Li(4) is bonded in a 2-coordinate geometry to one O(2), one O(5), and one O(6) atom. The Li(4)-O(2) bond length is 1.18 Å. The Li(4)-O(5) bond length is 2.39 Å. The Li(4)-O(6) bond length is 1.02 Å. In the fifth Li site, Li(5) is bonded in a 3-coordinate geometry to one Fe(3), one O(11), one O(5), and one O(8) atom. The Li(5)-Fe(3) bond length is 1.36 Å. The Li(5)-O(11) bond length is 2.40 Å. The Li(5)-O(5) bond length is 1.62 Å. The Li(5)-O(8) bond length is 1.52 Å. In the sixth Li site, Li(6) is bonded in a bent 120 degrees geometry to one Li(2) and one Fe(2) atom. The Li(6)-Fe(2) bond length is 1.39 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 4-coordinate geometry to one Li(3), one O(10), one O(5), and one O(7) atom. The Cr(1)-O(10) bond length is 1.44 Å. The Cr(1)-O(5) bond length is 1.84 Å. The Cr(1)-O(7) bond length is 1.70 Å. In the second Cr site, Cr(2) is bonded in a 2-coordinate geometry to one Li(1) and one O(1) atom. The Cr(2)-O(1) bond length is 1.59 Å. In the third Cr site, Cr(3) is bonded in a 3-coordinate geometry to one Li(2), one O(10), and one O(7) atom. The Cr(3)-O(10) bond length is 1.64 Å. The Cr(3)-O(7) bond length is 1.41 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to one O(6) atom. The Fe(1)-O(6) bond length is 0.59 Å. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to one Li(6), one O(1), and one O(9) atom. The Fe(2)-O(1) bond length is 1.58 Å. The Fe(2)-O(9) bond length is 1.40 Å. In the third Fe site, Fe(3) is bonded in a 2-coordinate geometry to one Li(5) and one O(2) atom. The Fe(3)-O(2) bond length is 1.25 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Cr(2), one Fe(2), and one O(9) atom. The O(1)-O(9) bond length is 1.03 Å. In the second O site, O(2) is bonded in a water-like geometry to one Li(4) and one Fe(3) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Li(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one O(11) atom. The O(4)-O(11) bond length is 1.22 Å. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(4), one Li(5), and one Cr(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Li(4) and one Fe(1) atom. In the seventh O site, O(7) is bonded in a 1-coordinate geometry to one Cr(1), one Cr(3), and one O(10) atom. The O(7)-O(10) bond length is 1.15 Å. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Li(5) atom. In the ninth O site, O(9) is bonded in a 1-coordinate geometry to one Fe(2) and one O(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Cr(1), one Cr(3), and one O(7) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Li(5) and one O(4) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Li(1) atom.