data_Li4Ti3Cr3(FeO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.92
_cell_length_c   9.6
_cell_angle_alpha   89.97
_cell_angle_beta   89.65
_cell_angle_gamma   60.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti3Cr3(FeO8)2
_chemical_formula_sum   'Li4 Ti3 Cr3 Fe2 O16'
_cell_volume   291.26
_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  0.9  0.44  0.03  1.0
  Li  Li1  1  0.83  0.11  0.05  1.0
  Li  Li2  1  0.94  0.99  0.82  1.0
  Li  Li3  1  0.98  0.69  0.8  1.0
  Ti  Ti4  1  0.53  0.92  0.69  1.0
  Ti  Ti5  1  0.97  0.72  0.54  1.0
  Ti  Ti6  1  0.5  0.25  0.53  1.0
  Cr  Cr7  1  0.39  0.23  0.55  1.0
  Cr  Cr8  1  0.42  0.86  0.75  1.0
  Cr  Cr9  1  0.99  0.41  0.78  1.0
  Fe  Fe10  1  0.95  0.37  0.88  1.0
  Fe  Fe11  1  0.99  0.73  0.09  1.0
  O  O12  1  0.96  0.66  0.84  1.0
  O  O13  1  0.63  0.63  0.39  1.0
  O  O14  1  0.91  0.37  0.61  1.0
  O  O15  1  0.06  0.98  0.62  1.0
  O  O16  1  0.04  0.99  0.83  1.0
  O  O17  1  0.4  0.25  0.81  1.0
  O  O18  1  0.23  0.61  0.35  1.0
  O  O19  1  0.9  0.9  0.34  1.0
  O  O20  1  0.51  0.82  0.61  1.0
  O  O21  1  0.48  0.23  0.8  1.0
  O  O22  1  0.93  0.2  0.53  1.0
  O  O23  1  0.65  0.49  0.59  1.0
  O  O24  1  0.93  0.69  0.81  1.0
  O  O25  1  0.54  0.84  0.64  1.0
  O  O26  1  0.23  0.51  0.6  1.0
  O  O27  1  0.04  0.44  0.63  1.0

data_Li4Ti3Cr3(FeO8)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.91
_cell_length_b   5.92
_cell_length_c   9.6
_cell_angle_alpha   89.97
_cell_angle_beta   89.65
_cell_angle_gamma   60.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti3Cr3(FeO8)2
_chemical_formula_sum   'Li4 Ti3 Cr3 Fe2 O16'
_cell_volume   291.26
_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  0.83  0.11  0.05  1.0
  Li  Li1  1  0.9  0.44  0.03  1.0
  Li  Li2  1  0.94  0.99  0.82  1.0
  Li  Li3  1  0.98  0.69  0.8  1.0
  Ti  Ti4  1  0.5  0.25  0.53  1.0
  Ti  Ti5  1  0.53  0.92  0.69  1.0
  Ti  Ti6  1  0.97  0.72  0.54  1.0
  Cr  Cr7  1  0.39  0.23  0.55  1.0
  Cr  Cr8  1  0.42  0.86  0.75  1.0
  Cr  Cr9  1  0.99  0.41  0.78  1.0
  Fe  Fe10  1  0.95  0.37  0.88  1.0
  Fe  Fe11  1  0.99  0.73  0.09  1.0
  O  O12  1  0.04  0.44  0.63  1.0
  O  O13  1  0.04  0.99  0.83  1.0
  O  O14  1  0.06  0.98  0.62  1.0
  O  O15  1  0.23  0.51  0.6  1.0
  O  O16  1  0.23  0.61  0.35  1.0
  O  O17  1  0.4  0.25  0.81  1.0
  O  O18  1  0.48  0.23  0.8  1.0
  O  O19  1  0.51  0.82  0.61  1.0
  O  O20  1  0.54  0.84  0.64  1.0
  O  O21  1  0.63  0.63  0.39  1.0
  O  O22  1  0.65  0.49  0.59  1.0
  O  O23  1  0.9  0.9  0.34  1.0
  O  O24  1  0.91  0.37  0.61  1.0
  O  O25  1  0.93  0.2  0.53  1.0
  O  O26  1  0.93  0.69  0.81  1.0
  O  O27  1  0.96  0.66  0.84  1.0

Li Li Li Li Ti Ti Ti Cr Cr Cr Fe Fe O O O O O O O O O O O O O O O O
Li Li Li Li Ti Ti Ti Cr Cr Cr Fe Fe O O O O O O O O O O O O O O O O 0 10 o o - 0 1 o o o 0 11 o o o 1 11 o - o 1 16 + - - 1 2 o - - 2 16 + o o 3 24 o o o 3 12 o o o 4 25 o o o 4 8 o o o 5 27 + o o 5 26 + o o 5 13 o o o 5 18 + o o 5 19 o o o 6 7 o o o 6 26 o o o 7 26 o o o 9 10 o o o 11 12 o o - 12 24 o o o 13 18 o o o 13 23 o o o 13 20 o o o 13 22 o o o 13 14 o o o 13 25 o o o 14 22 o o o 14 27 + o o 14 23 o o o 15 22 - + o 17 21 o o o 18 19 - o o 20 25 o o o 26 27 o o o 
Li4Ti3Cr3(FeO8)2 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 Fe(1) and one Fe(2) atom. The Li(1)-Fe(1) bond length is 1.47 Å. The Li(1)-Fe(2) bond length is 2.12 Å. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one Fe(2) atom. The Li(2)-Fe(2) bond length is 1.98 Å. In the third Li site, Li(3) is bonded in a single-bond geometry to one O(10), one O(4), and one O(5) atom. The Li(3)-O(10) bond length is 2.41 Å. The Li(3)-O(4) bond length is 2.09 Å. The Li(3)-O(5) bond length is 0.60 Å. In the fourth Li site, Li(4) is bonded in a distorted single-bond geometry to one O(1), one O(13), and one O(16) atom. The Li(4)-O(1) bond length is 0.45 Å. The Li(4)-O(13) bond length is 0.28 Å. The Li(4)-O(16) bond length is 2.13 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Cr(2), one O(10), and one O(14) atom. The Ti(1)-Cr(2) bond length is 1.02 Å. The Ti(1)-O(10) bond length is 1.99 Å. The Ti(1)-O(14) bond length is 0.64 Å. In the second Ti site, Ti(2) is bonded in a 1-coordinate geometry to one O(15), one O(16), one O(2), one O(4), one O(7), and one O(8) atom. The Ti(2)-O(15) bond length is 1.55 Å. The Ti(2)-O(16) bond length is 1.75 Å. The Ti(2)-O(2) bond length is 2.72 Å. The Ti(2)-O(4) bond length is 2.03 Å. The Ti(2)-O(7) bond length is 2.22 Å. The Ti(2)-O(8) bond length is 2.11 Å. In the third Ti site, Ti(3) is bonded in a 1-coordinate geometry to one Cr(1), one O(11), one O(12), one O(7), and one O(8) atom. The Ti(3)-Cr(1) bond length is 0.72 Å. The Ti(3)-O(11) bond length is 2.42 Å. The Ti(3)-O(12) bond length is 2.10 Å. The Ti(3)-O(7) bond length is 2.57 Å. The Ti(3)-O(8) bond length is 2.85 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted water-like geometry to one Ti(3), one O(15), and one O(16) atom. The Cr(1)-O(15) bond length is 1.50 Å. The Cr(1)-O(16) bond length is 1.97 Å. In the second Cr site, Cr(2) is bonded in a 1-coordinate geometry to one Ti(1) and one O(4) atom. The Cr(2)-O(4) bond length is 2.28 Å. In the third Cr site, Cr(3) is bonded in a 6-coordinate geometry to one Fe(1), one O(1), one O(13), one O(16), one O(3), and one O(6) atom. The Cr(3)-Fe(1) bond length is 1.02 Å. The Cr(3)-O(1) bond length is 1.51 Å. The Cr(3)-O(13) bond length is 1.54 Å. The Cr(3)-O(16) bond length is 1.54 Å. The Cr(3)-O(3) bond length is 1.82 Å. The Cr(3)-O(6) bond length is 2.11 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one Li(1), one Cr(3), one O(1), and one O(5) atom. The Fe(1)-O(1) bond length is 1.80 Å. The Fe(1)-O(5) bond length is 2.07 Å. In the second Fe site, Fe(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one O(1), and one O(8) atom. The Fe(2)-O(1) bond length is 2.44 Å. The Fe(2)-O(8) bond length is 2.57 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(4), one Cr(3), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ti(2) and one O(12) atom. The O(2)-O(12) bond length is 2.05 Å. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Cr(3), one O(11), one O(12), and one O(16) atom. The O(3)-O(11) bond length is 1.17 Å. The O(3)-O(12) bond length is 1.35 Å. The O(3)-O(16) bond length is 1.02 Å. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one Ti(2), one Cr(2), and one O(11) atom. The O(4)-O(11) bond length is 1.40 Å. In the fifth O site, O(5) is bonded in a single-bond geometry to one Li(3) and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Cr(3) and one O(10) atom. The O(6)-O(10) bond length is 0.40 Å. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(2), one Ti(3), and one O(8) atom. The O(7)-O(8) bond length is 1.86 Å. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ti(2), one Ti(3), one Fe(2), and one O(7) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one O(12) and one O(14) atom. The O(9)-O(12) bond length is 1.72 Å. The O(9)-O(14) bond length is 0.37 Å. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Li(3), one Ti(1), and one O(6) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ti(3), one O(3), and one O(4) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ti(3), one O(2), one O(3), and one O(9) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one Li(4) and one Cr(3) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Ti(1) and one O(9) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Ti(2), one Cr(1), and one O(16) atom. The O(15)-O(16) bond length is 1.41 Å. In the sixteenth O site, O(16) is bonded in a 6-coordinate geometry to one Li(4), one Ti(2), one Cr(1), one Cr(3), one O(15), and one O(3) atom.