data_Li6Cr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   9.63
_cell_angle_alpha   99.38
_cell_angle_beta   99.38
_cell_angle_gamma   59.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6Cr2O7
_chemical_formula_sum   'Li12 Cr4 O14'
_cell_volume   269.52
_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  0.49  0.57  0.09  1.0
  Li  Li1  1  0.48  0.97  0.95  1.0
  Li  Li2  1  0.59  0.43  0.82  1.0
  Li  Li3  1  0.57  0.03  0.68  1.0
  Li  Li4  1  0.35  0.28  0.64  1.0
  Li  Li5  1  0.44  0.72  0.37  1.0
  Li  Li6  1  0.73  0.28  0.09  1.0
  Li  Li7  1  0.83  0.72  0.83  1.0
  Li  Li8  1  0.6  0.97  0.79  1.0
  Li  Li9  1  0.59  0.57  0.64  1.0
  Li  Li10  1  0.7  0.03  0.52  1.0
  Li  Li11  1  0.69  0.43  0.38  1.0
  Cr  Cr12  1  0.17  0.3  0.49  1.0
  Cr  Cr13  1  0.26  0.7  0.23  1.0
  Cr  Cr14  1  0.92  0.3  0.24  1.0
  Cr  Cr15  1  0.01  0.7  0.97  1.0
  O  O16  1  0.37  0.64  0.46  1.0
  O  O17  1  0.47  0.36  0.19  1.0
  O  O18  1  0.36  0.23  0.02  1.0
  O  O19  1  0.0  0.68  0.37  1.0
  O  O20  1  0.08  0.68  0.36  1.0
  O  O21  1  0.46  0.77  0.75  1.0
  O  O22  1  0.72  0.23  0.71  1.0
  O  O23  1  0.1  0.32  0.11  1.0
  O  O24  1  0.17  0.32  0.09  1.0
  O  O25  1  0.82  0.77  0.44  1.0
  O  O26  1  0.71  0.64  0.27  1.0
  O  O27  1  0.54  0.13  0.37  1.0
  O  O28  1  0.81  0.36  0.0  1.0
  O  O29  1  0.64  0.87  0.1  1.0

data_Li6Cr2O7
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.7
_cell_length_b   5.75
_cell_length_c   9.63
_cell_angle_alpha   99.38
_cell_angle_beta   90.0
_cell_angle_gamma   119.73
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Li6Cr2O7
_chemical_formula_sum   'Li12 Cr4 O14'
_cell_volume   269.52
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.03  0.14  0.79  1.0
  Li  Li1  2  0.03  0.01  0.95  1.0
  Li  Li2  2  0.28  0.42  0.36  1.0
  Li  Li3  2  0.28  0.04  0.91  1.0
  Li  Li4  2  0.43  0.53  0.64  1.0
  Li  Li5  2  0.43  0.43  0.09  1.0
  Cr  Cr6  2  0.3  0.62  0.51  1.0
  Cr  Cr7  2  0.3  0.87  0.76  1.0
  O  O8  2  0.13  0.09  0.63  1.0
  O  O9  2  0.23  0.36  0.98  1.0
  O  O10  2  0.23  0.0  0.29  1.0
  O  O11  2  0.32  0.83  0.37  1.0
  O  O12  2  0.32  0.91  0.36  1.0
  O  O13  2  0.36  0.57  0.27  1.0
  O  O14  2  0.36  0.24  0.46  1.0

Li Li Li Li Li Li Li Li Li Li Li Li Cr Cr Cr Cr O O O O O O O O O O O O O O
Li Li Li Li Li Li Li Li Li Li Li Li Cr Cr Cr Cr O O O O O O O O O O O O O O 0 17 o o o 0 13 o o o 0 28 o o o 0 6 o o o 0 26 o o o 1 29 o o + 1 18 o + + 2 22 o o o 3 8 o - o 3 4 o o o 4 12 o o o 5 16 o o o 5 11 o o o 5 13 o o o 5 26 o o o 6 28 o o o 6 14 o o o 6 17 o o o 7 8 o o o 7 15 + o o 9 21 o o o 10 25 o - o 10 27 o o o 11 16 o o o 11 14 o o o 11 26 o o o 11 17 o o o 13 20 o o o 13 17 o o o 14 26 o o o 14 23 + o o 17 24 o o o 17 18 o o o 17 27 o o o 18 24 o o o 19 20 o o o 19 25 - o o 19 26 - o o 23 24 o o o 25 26 o o o 26 29 o o o 
Li6Cr2O7 crystallizes in the triclinic P-1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 8-coordinate geometry to one Li(6), one Cr(1), one Cr(2), one O(1), one O(3), one O(7), and two equivalent O(2) atoms. The Li(1)-Li(6) bond length is 1.53 Å. The Li(1)-Cr(1) bond length is 2.56 Å. The Li(1)-Cr(2) bond length is 1.83 Å. The Li(1)-O(1) bond length is 1.83 Å. The Li(1)-O(3) bond length is 2.36 Å. The Li(1)-O(7) bond length is 2.25 Å. There is one shorter (1.76 Å) and one longer (2.12 Å) Li(1)-O(2) bond length. In the second Li site, Li(2) is bonded in a distorted L-shaped geometry to one O(3) and one O(7) atom. The Li(2)-O(3) bond length is 1.40 Å. The Li(2)-O(7) bond length is 1.62 Å. In the third Li site, Li(3) is bonded in a distorted trigonal non-coplanar geometry to one O(1) and two equivalent O(6) atoms. The Li(3)-O(1) bond length is 1.96 Å. There is one shorter (1.41 Å) and one longer (1.86 Å) Li(3)-O(6) bond length. In the fourth Li site, Li(4) is bonded in a 2-coordinate geometry to one Li(4), one Li(5), and one O(6) atom. The Li(4)-Li(4) bond length is 1.08 Å. The Li(4)-Li(5) bond length is 1.43 Å. The Li(4)-O(6) bond length is 1.73 Å. In the fifth Li site, Li(5) is bonded in a 3-coordinate geometry to one Li(4), one Cr(1), and one O(6) atom. The Li(5)-Cr(1) bond length is 1.57 Å. The Li(5)-O(6) bond length is 2.04 Å. In the sixth Li site, Li(6) is bonded in a 1-coordinate geometry to one Li(1), one Cr(2), one O(1), and one O(2) atom. The Li(6)-Cr(2) bond length is 1.61 Å. The Li(6)-O(1) bond length is 1.27 Å. The Li(6)-O(2) bond length is 1.76 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 1-coordinate geometry to one Li(1), one Li(5), and one O(4) atom. The Cr(1)-O(4) bond length is 2.33 Å. In the second Cr site, Cr(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(6), one O(2), and one O(5) atom. The Cr(2)-O(2) bond length is 1.73 Å. The Cr(2)-O(5) bond length is 1.84 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Li(1), one Li(3), and one Li(6) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(6), two equivalent Li(1), and one Cr(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), and one O(4) atom. The O(3)-O(4) bond length is 1.18 Å. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Cr(1), one O(3), and one O(5) atom. The O(4)-O(5) bond length is 0.48 Å. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Cr(2) and one O(4) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Li(4), one Li(5), and two equivalent Li(3) atoms. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Li(1) and one Li(2) atom.