data_Li4TiCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   9.8
_cell_angle_alpha   94.95
_cell_angle_beta   94.95
_cell_angle_gamma   120.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4TiCrO6
_chemical_formula_sum   'Li8 Ti2 Cr2 O12'
_cell_volume   213.9
_cell_formula_units_Z   2
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  0.26  0.19  0.0  1.0
  Li  Li1  1  0.1  0.8  0.41  1.0
  Li  Li2  1  0.98  0.23  0.83  1.0
  Li  Li3  1  0.41  0.81  0.83  1.0
  Li  Li4  1  0.83  0.77  0.01  1.0
  Li  Li5  1  0.52  0.23  0.65  1.0
  Li  Li6  1  0.37  0.77  0.82  1.0
  Li  Li7  1  0.25  0.2  0.24  1.0
  Ti  Ti8  1  0.25  0.27  0.24  1.0
  Ti  Ti9  1  0.1  0.73  0.41  1.0
  Cr  Cr10  1  0.25  0.35  0.24  1.0
  Cr  Cr11  1  0.1  0.65  0.41  1.0
  O  O12  1  0.98  0.8  0.13  1.0
  O  O13  1  0.53  0.8  0.35  1.0
  O  O14  1  0.03  0.36  0.33  1.0
  O  O15  1  0.88  0.37  0.33  1.0
  O  O16  1  0.73  0.63  0.51  1.0
  O  O17  1  0.17  0.36  0.5  1.0
  O  O18  1  0.19  0.64  0.15  1.0
  O  O19  1  0.62  0.37  0.15  1.0
  O  O20  1  0.47  0.63  0.32  1.0
  O  O21  1  0.32  0.64  0.33  1.0
  O  O22  1  0.83  0.2  0.3  1.0
  O  O23  1  0.37  0.2  0.53  1.0

data_Li4TiCrO6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.05
_cell_length_b   5.06
_cell_length_c   9.8
_cell_angle_alpha   85.05
_cell_angle_beta   80.04
_cell_angle_gamma   60.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4TiCrO6
_chemical_formula_sum   'Li8 Ti2 Cr2 O12'
_cell_volume   213.9
_cell_formula_units_Z   2
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  0.19  0.07  0.0  1.0
  Li  Li1  1  0.2  0.05  0.76  1.0
  Li  Li2  1  0.23  0.29  0.35  1.0
  Li  Li3  1  0.23  0.76  0.17  1.0
  Li  Li4  1  0.77  0.06  0.99  1.0
  Li  Li5  1  0.77  0.6  0.18  1.0
  Li  Li6  1  0.8  0.3  0.59  1.0
  Li  Li7  1  0.81  0.61  0.17  1.0
  Ti  Ti8  1  0.27  0.98  0.76  1.0
  Ti  Ti9  1  0.73  0.37  0.59  1.0
  Cr  Cr10  1  0.35  0.9  0.76  1.0
  Cr  Cr11  1  0.65  0.45  0.59  1.0
  O  O12  1  0.2  0.17  0.47  1.0
  O  O13  1  0.2  0.62  0.7  1.0
  O  O14  1  0.36  0.67  0.67  1.0
  O  O15  1  0.36  0.81  0.5  1.0
  O  O16  1  0.37  0.25  0.85  1.0
  O  O17  1  0.37  0.51  0.67  1.0
  O  O18  1  0.63  0.1  0.49  1.0
  O  O19  1  0.63  0.84  0.68  1.0
  O  O20  1  0.64  0.55  0.85  1.0
  O  O21  1  0.64  0.68  0.67  1.0
  O  O22  1  0.8  0.18  0.87  1.0
  O  O23  1  0.8  0.73  0.65  1.0

Li Li Li Li Li Li Li Li Ti Ti Cr Cr O O O O O O O O O O O O
Li Li Li Li Li Li Li Li Ti Ti Cr Cr O O O O O O O O O O O O 0 12 - - o 0 4 - - o 0 2 - o - 0 10 o o o 0 8 o o o 0 7 o o o 0 19 o o o 1 9 o o o 1 16 - o o 2 6 o - o 2 6 + o o 2 3 o - o 2 3 + o o 2 5 o o o 2 4 o - + 3 6 o o o 4 12 o o o 4 19 o o o 5 23 o o o 5 16 o o o 7 8 o o o 7 19 o o o 8 10 o o o 8 19 o o o 9 11 o o o 9 16 - o o 10 18 o o o 10 19 o o o 11 16 - o o 11 17 o o o 12 18 + o o 12 19 o o o 13 20 o o o 13 16 o o o 13 21 o o o 14 22 - o o 14 15 - o o 14 17 o o o 15 22 o o o 15 16 o o o 15 19 o o o 16 23 o o o 16 17 o o o 16 20 o o o 17 23 o o o 18 21 o o o 19 22 o o o 20 21 o o o 
Li4TiCrO6 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one Li(3) and one O(8) atom. The Li(1)-Li(3) bond length is 2.14 Å. The Li(1)-O(8) bond length is 1.98 Å. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one Ti(2), one O(12), and one O(5) atom. The Li(2)-Ti(2) bond length is 0.35 Å. The Li(2)-O(12) bond length is 1.96 Å. The Li(2)-O(5) bond length is 1.97 Å. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(4), one Li(5), one Li(6), and one Li(7) atom. The Li(3)-Li(4) bond length is 2.58 Å. The Li(3)-Li(5) bond length is 2.81 Å. The Li(3)-Li(6) bond length is 2.84 Å. The Li(3)-Li(7) bond length is 2.47 Å. In the fourth Li site, Li(4) is bonded in a single-bond geometry to one Li(3) and one Li(7) atom. The Li(4)-Li(7) bond length is 0.20 Å. In the fifth Li site, Li(5) is bonded in a single-bond geometry to one Li(3) and one O(1) atom. The Li(5)-O(1) bond length is 1.32 Å. In the sixth Li site, Li(6) is bonded in a single-bond geometry to one Li(3) and one O(12) atom. The Li(6)-O(12) bond length is 1.32 Å. In the seventh Li site, Li(7) is bonded in a single-bond geometry to one Li(3) and one Li(4) atom. In the eighth Li site, Li(8) is bonded in a distorted single-bond geometry to one Ti(1), one O(1), and one O(8) atom. The Li(8)-Ti(1) bond length is 0.35 Å. The Li(8)-O(1) bond length is 1.96 Å. The Li(8)-O(8) bond length is 1.97 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a linear geometry to one Li(8) and one Cr(1) atom. The Ti(1)-Cr(1) bond length is 0.43 Å. In the second Ti site, Ti(2) is bonded in a linear geometry to one Li(2) and one Cr(2) atom. The Ti(2)-Cr(2) bond length is 0.43 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 1-coordinate geometry to one Ti(1), one O(10), one O(3), one O(7), and one O(9) atom. The Cr(1)-O(10) bond length is 1.46 Å. The Cr(1)-O(3) bond length is 1.47 Å. The Cr(1)-O(7) bond length is 1.88 Å. The Cr(1)-O(9) bond length is 1.38 Å. In the second Cr site, Cr(2) is bonded in a 5-coordinate geometry to one Ti(2), one O(10), one O(3), one O(4), and one O(6) atom. The Cr(2)-O(10) bond length is 1.47 Å. The Cr(2)-O(3) bond length is 1.46 Å. The Cr(2)-O(4) bond length is 1.38 Å. The Cr(2)-O(6) bond length is 1.88 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Li(5), one Li(8), and one O(7) atom. The O(1)-O(7) bond length is 1.62 Å. In the second O site, O(2) is bonded in a 2-coordinate geometry to one O(10) and one O(9) atom. The O(2)-O(10) bond length is 0.94 Å. The O(2)-O(9) bond length is 0.76 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cr(1), one Cr(2), one O(11), one O(4), and one O(6) atom. The O(3)-O(11) bond length is 0.94 Å. The O(3)-O(4) bond length is 0.78 Å. The O(3)-O(6) bond length is 1.76 Å. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Cr(2), one O(11), and one O(3) atom. The O(4)-O(11) bond length is 0.76 Å. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Li(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Cr(2), one O(12), and one O(3) atom. The O(6)-O(12) bond length is 1.62 Å. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Cr(1), one O(1), and one O(10) atom. The O(7)-O(10) bond length is 1.76 Å. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Li(1) and one Li(8) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Cr(1), one O(10), and one O(2) atom. The O(9)-O(10) bond length is 0.78 Å. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Cr(1), one Cr(2), one O(2), one O(7), and one O(9) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one O(3) and one O(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Li(2), one Li(6), and one O(6) atom.