data_Li4Ti2Cr3Fe3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   9.45
_cell_angle_alpha   90.03
_cell_angle_beta   90.03
_cell_angle_gamma   60.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti2Cr3Fe3O16
_chemical_formula_sum   'Li4 Ti2 Cr3 Fe3 O16'
_cell_volume   282.84
_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  0.35  0.0  0.99  1.0
  Li  Li1  1  0.03  0.0  0.05  1.0
  Li  Li2  1  0.01  0.0  0.78  1.0
  Li  Li3  1  0.77  0.0  0.7  1.0
  Ti  Ti4  1  0.44  0.0  0.87  1.0
  Ti  Ti5  1  0.79  0.0  0.01  1.0
  Cr  Cr6  1  0.21  0.56  0.43  1.0
  Cr  Cr7  1  0.21  0.44  0.43  1.0
  Cr  Cr8  1  0.44  0.0  0.71  1.0
  Fe  Fe9  1  0.73  0.0  0.4  1.0
  Fe  Fe10  1  0.95  0.56  0.7  1.0
  Fe  Fe11  1  0.95  0.44  0.7  1.0
  O  O12  1  0.29  0.53  0.79  1.0
  O  O13  1  0.89  0.0  0.2  1.0
  O  O14  1  0.36  0.0  0.47  1.0
  O  O15  1  0.0  0.0  0.54  1.0
  O  O16  1  0.04  0.0  0.83  1.0
  O  O17  1  0.29  0.47  0.79  1.0
  O  O18  1  0.66  0.69  0.15  1.0
  O  O19  1  0.66  0.31  0.15  1.0
  O  O20  1  0.47  0.0  0.58  1.0
  O  O21  1  0.66  0.0  0.77  1.0
  O  O22  1  0.49  0.7  0.54  1.0
  O  O23  1  0.49  0.3  0.54  1.0
  O  O24  1  0.73  0.0  0.69  1.0
  O  O25  1  0.92  0.56  0.58  1.0
  O  O26  1  0.29  0.0  0.56  1.0
  O  O27  1  0.92  0.44  0.58  1.0

data_Li4Ti2Cr3Fe3O16
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   9.45
_cell_angle_alpha   89.97
_cell_angle_beta   89.97
_cell_angle_gamma   60.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti2Cr3Fe3O16
_chemical_formula_sum   'Li4 Ti2 Cr3 Fe3 O16'
_cell_volume   282.84
_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  0.23  0.0  0.7  1.0
  Li  Li1  1  0.65  0.0  0.99  1.0
  Li  Li2  1  0.97  0.0  0.05  1.0
  Li  Li3  1  0.99  0.0  0.78  1.0
  Ti  Ti4  1  0.21  0.0  0.01  1.0
  Ti  Ti5  1  0.56  0.0  0.87  1.0
  Cr  Cr6  1  0.56  0.0  0.71  1.0
  Cr  Cr7  1  0.79  0.56  0.43  1.0
  Cr  Cr8  1  0.79  0.44  0.43  1.0
  Fe  Fe9  1  0.05  0.44  0.7  1.0
  Fe  Fe10  1  0.05  0.56  0.7  1.0
  Fe  Fe11  1  0.27  0.0  0.4  1.0
  O  O12  1  0.08  0.44  0.58  1.0
  O  O13  1  0.08  0.56  0.58  1.0
  O  O14  1  0.11  0.0  0.2  1.0
  O  O15  1  0.27  0.0  0.69  1.0
  O  O16  1  0.34  0.0  0.77  1.0
  O  O17  1  0.34  0.31  0.15  1.0
  O  O18  1  0.34  0.69  0.15  1.0
  O  O19  1  0.51  0.7  0.54  1.0
  O  O20  1  0.51  0.3  0.54  1.0
  O  O21  1  0.53  0.0  0.58  1.0
  O  O22  1  0.64  0.0  0.47  1.0
  O  O23  1  0.71  0.0  0.56  1.0
  O  O24  1  0.71  0.53  0.79  1.0
  O  O25  1  0.71  0.47  0.79  1.0
  O  O26  1  0.96  0.0  0.83  1.0
  O  O27  1  1.0  0.0  0.54  1.0

Li Li Li Li Ti Ti Cr Cr Cr Fe Fe Fe O O O O O O O O O O O O O O O O
Li4Ti2Cr3Fe3O16 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 1-coordinate geometry to one Ti(1) and one O(7) atom. The Li(1)-Ti(1) bond length is 1.25 Å. The Li(1)-O(7) bond length is 2.37 Å. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Ti(2), one O(2), one O(5), and one O(8) atom. The Li(2)-Ti(2) bond length is 1.52 Å. The Li(2)-O(2) bond length is 1.69 Å. The Li(2)-O(5) bond length is 2.12 Å. The Li(2)-O(8) bond length is 2.23 Å. In the third Li site, Li(3) is bonded in a single-bond geometry to one O(4) and one O(5) atom. The Li(3)-O(4) bond length is 2.30 Å. The Li(3)-O(5) bond length is 0.48 Å. In the fourth Li site, Li(4) is bonded in a single-bond geometry to one O(10), one O(13), and one O(4) atom. The Li(4)-O(10) bond length is 0.88 Å. The Li(4)-O(13) bond length is 0.24 Å. The Li(4)-O(4) bond length is 2.08 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 2-coordinate geometry to one Li(1), one O(10), and one O(6) atom. The Ti(1)-O(10) bond length is 1.60 Å. The Ti(1)-O(6) bond length is 2.53 Å. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one Li(2), one O(10), one O(2), one O(5), one O(7), and one O(8) atom. The Ti(2)-O(10) bond length is 2.38 Å. The Ti(2)-O(2) bond length is 1.97 Å. The Ti(2)-O(5) bond length is 2.23 Å. The Ti(2)-O(7) bond length is 2.65 Å. The Ti(2)-O(8) bond length is 2.07 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 1-coordinate geometry to one Cr(2), one O(11), one O(12), and one O(4) atom. The Cr(1)-Cr(2) bond length is 0.67 Å. The Cr(1)-O(11) bond length is 2.37 Å. The Cr(1)-O(12) bond length is 1.87 Å. The Cr(1)-O(4) bond length is 2.47 Å. In the second Cr site, Cr(2) is bonded in a 5-coordinate geometry to one Cr(1), one O(12), one O(14), one O(16), and one O(3) atom. The Cr(2)-O(12) bond length is 1.73 Å. The Cr(2)-O(14) bond length is 2.06 Å. The Cr(2)-O(16) bond length is 2.23 Å. The Cr(2)-O(3) bond length is 2.32 Å. In the third Cr site, Cr(3) is bonded in a distorted water-like geometry to one O(10), one O(11), one O(15), one O(6), and one O(9) atom. The Cr(3)-O(10) bond length is 1.40 Å. The Cr(3)-O(11) bond length is 2.29 Å. The Cr(3)-O(15) bond length is 1.64 Å. The Cr(3)-O(6) bond length is 2.58 Å. The Cr(3)-O(9) bond length is 1.18 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(12), one O(2), one O(3), one O(4), and one O(9) atom. The Fe(1)-O(12) bond length is 2.12 Å. The Fe(1)-O(2) bond length is 2.03 Å. The Fe(1)-O(3) bond length is 2.27 Å. The Fe(1)-O(4) bond length is 2.08 Å. The Fe(1)-O(9) bond length is 2.32 Å. In the second Fe site, Fe(2) is bonded in a 1-coordinate geometry to one Fe(3), one O(14), and one O(6) atom. The Fe(2)-Fe(3) bond length is 0.67 Å. The Fe(2)-O(14) bond length is 1.13 Å. The Fe(2)-O(6) bond length is 2.00 Å. In the third Fe site, Fe(3) is bonded in a 2-coordinate geometry to one Fe(2), one O(16), and one O(6) atom. The Fe(3)-O(16) bond length is 1.14 Å. The Fe(3)-O(6) bond length is 2.25 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one O(6) atom. The O(1)-O(6) bond length is 0.36 Å. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Ti(2), one Fe(1), and one O(8) atom. The O(2)-O(8) bond length is 1.73 Å. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Cr(2), one Fe(1), one O(11), one O(15), and one O(9) atom. The O(3)-O(11) bond length is 1.69 Å. The O(3)-O(15) bond length is 0.97 Å. The O(3)-O(9) bond length is 1.25 Å. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Cr(1), one Fe(1), and one O(15) atom. The O(4)-O(15) bond length is 1.70 Å. In the fifth O site, O(5) is bonded in a single-bond geometry to one Li(2), one Li(3), and one Ti(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ti(1), one Cr(3), one Fe(2), one Fe(3), and one O(1) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Li(1) and one Ti(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Ti(2), and one O(2) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Cr(3), one Fe(1), one O(11), one O(12), one O(15), and one O(3) atom. The O(9)-O(11) bond length is 1.77 Å. The O(9)-O(12) bond length is 1.87 Å. The O(9)-O(15) bond length is 1.06 Å. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(4), one Ti(1), one Ti(2), and one Cr(3) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Cr(1), one Cr(3), one O(15), one O(3), and one O(9) atom. The O(11)-O(15) bond length is 1.57 Å. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Cr(1), one Cr(2), one Fe(1), and one O(9) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one Li(4) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one Cr(2), one Fe(2), and one O(16) atom. The O(14)-O(16) bond length is 0.74 Å. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Cr(3), one O(11), one O(3), one O(4), and one O(9) atom. In the sixteenth O site, O(16) is bonded in a distorted L-shaped geometry to one Cr(2), one Fe(3), and one O(14) atom.