data_Li2V3CrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   9.61
_cell_angle_alpha   90.26
_cell_angle_beta   90.26
_cell_angle_gamma   120.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2V3CrO8
_chemical_formula_sum   'Li4 V6 Cr2 O16'
_cell_volume   288.59
_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  0.91  0.71  0.02  1.0
  Li  Li1  1  0.94  0.1  0.04  1.0
  Li  Li2  1  0.89  0.9  0.84  1.0
  Li  Li3  1  0.87  0.29  0.83  1.0
  V  V4  1  0.28  0.85  0.55  1.0
  V  V5  1  0.43  0.87  0.6  1.0
  V  V6  1  0.84  0.37  0.55  1.0
  V  V7  1  0.88  0.63  0.74  1.0
  V  V8  1  0.32  0.15  0.74  1.0
  V  V9  1  0.47  0.13  0.8  1.0
  Cr  Cr10  1  0.89  0.72  0.95  1.0
  Cr  Cr11  1  0.94  0.28  0.14  1.0
  O  O12  1  0.38  0.85  0.8  1.0
  O  O13  1  0.93  0.21  0.35  1.0
  O  O14  1  0.96  0.76  0.66  1.0
  O  O15  1  0.76  0.98  0.62  1.0
  O  O16  1  0.81  0.02  0.81  1.0
  O  O17  1  0.39  0.87  0.79  1.0
  O  O18  1  0.17  0.46  0.35  1.0
  O  O19  1  0.61  0.5  0.37  1.0
  O  O20  1  0.83  0.55  0.61  1.0
  O  O21  1  0.87  0.45  0.8  1.0
  O  O22  1  0.22  0.54  0.54  1.0
  O  O23  1  0.65  0.5  0.56  1.0
  O  O24  1  1.0  0.24  0.86  1.0
  O  O25  1  0.33  0.15  0.61  1.0
  O  O26  1  0.97  0.79  0.55  1.0
  O  O27  1  0.34  0.13  0.6  1.0

data_Li2V3CrO8
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.87
_cell_length_b   5.9
_cell_length_c   9.61
_cell_angle_alpha   89.74
_cell_angle_beta   89.48
_cell_angle_gamma   60.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2V3CrO8
_chemical_formula_sum   'Li4 V6 Cr2 O16'
_cell_volume   288.59
_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  0.1  0.83  0.96  1.0
  Li  Li1  1  0.29  0.58  0.17  1.0
  Li  Li2  1  0.71  0.2  0.98  1.0
  Li  Li3  1  0.9  0.99  0.16  1.0
  V  V4  1  0.13  0.34  0.2  1.0
  V  V5  1  0.15  0.17  0.26  1.0
  V  V6  1  0.37  0.47  0.45  1.0
  V  V7  1  0.63  0.25  0.26  1.0
  V  V8  1  0.85  0.43  0.45  1.0
  V  V9  1  0.87  0.56  0.4  1.0
  Cr  Cr10  1  0.28  0.66  0.86  1.0
  Cr  Cr11  1  0.72  0.17  0.05  1.0
  O  O12  1  0.02  0.78  0.19  1.0
  O  O13  1  0.13  0.21  0.4  1.0
  O  O14  1  0.15  0.18  0.39  1.0
  O  O15  1  0.21  0.72  0.65  1.0
  O  O16  1  0.24  0.76  0.14  1.0
  O  O17  1  0.45  0.42  0.2  1.0
  O  O18  1  0.46  0.72  0.65  1.0
  O  O19  1  0.5  0.16  0.44  1.0
  O  O20  1  0.5  0.11  0.63  1.0
  O  O21  1  0.54  0.68  0.46  1.0
  O  O22  1  0.55  0.27  0.39  1.0
  O  O23  1  0.76  0.2  0.34  1.0
  O  O24  1  0.79  0.18  0.45  1.0
  O  O25  1  0.85  0.53  0.2  1.0
  O  O26  1  0.87  0.52  0.21  1.0
  O  O27  1  0.98  0.79  0.38  1.0

Li Li Li Li V V V V V V Cr Cr O O O O O O O O O O O O O O O O
Li2V3CrO8 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a single-bond geometry to one Cr(1) and one Cr(2) atom. The Li(1)-Cr(1) bond length is 0.78 Å. The Li(1)-Cr(2) bond length is 2.85 Å. In the second Li site, Li(2) is bonded in a distorted bent 120 degrees geometry to one Cr(2) and one O(13) atom. The Li(2)-Cr(2) bond length is 1.41 Å. The Li(2)-O(13) bond length is 1.92 Å. In the third Li site, Li(3) is bonded in a distorted single-bond geometry to one Cr(1) and one O(5) atom. The Li(3)-Cr(1) bond length is 1.43 Å. The Li(3)-O(5) bond length is 1.14 Å. In the fourth Li site, Li(4) is bonded in a 2-coordinate geometry to one O(10), one O(13), and one O(5) atom. The Li(4)-O(10) bond length is 0.97 Å. The Li(4)-O(13) bond length is 0.96 Å. The Li(4)-O(5) bond length is 1.43 Å. There are six inequivalent V sites. In the first V site, V(1) is bonded in a 4-coordinate geometry to one V(2), one O(11), one O(15), and one O(16) atom. The V(1)-V(2) bond length is 0.95 Å. The V(1)-O(11) bond length is 1.65 Å. The V(1)-O(15) bond length is 1.69 Å. The V(1)-O(16) bond length is 1.57 Å. In the second V site, V(2) is bonded in a 5-coordinate geometry to one V(1), one O(11), one O(16), one O(4), and one O(6) atom. The V(2)-O(11) bond length is 1.77 Å. The V(2)-O(16) bond length is 1.82 Å. The V(2)-O(4) bond length is 1.75 Å. The V(2)-O(6) bond length is 1.88 Å. In the third V site, V(3) is bonded in a distorted single-bond geometry to one O(11), one O(12), one O(2), one O(4), one O(8), and one O(9) atom. The V(3)-O(11) bond length is 1.94 Å. The V(3)-O(12) bond length is 1.59 Å. The V(3)-O(2) bond length is 2.29 Å. The V(3)-O(4) bond length is 2.24 Å. The V(3)-O(8) bond length is 2.56 Å. The V(3)-O(9) bond length is 1.25 Å. In the fourth V site, V(4) is bonded in a 3-coordinate geometry to one O(10), one O(3), and one O(9) atom. The V(4)-O(10) bond length is 1.19 Å. The V(4)-O(3) bond length is 1.02 Å. The V(4)-O(9) bond length is 1.36 Å. In the fifth V site, V(5) is bonded in a distorted single-bond geometry to one O(14) atom. The V(5)-O(14) bond length is 1.31 Å. In the sixth V site, V(6) is bonded in a single-bond geometry to one O(6) atom. The V(6)-O(6) bond length is 1.34 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), and one O(10) atom. The Cr(1)-O(10) bond length is 2.07 Å. In the second Cr site, Cr(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one O(2), and one O(7) atom. The Cr(2)-O(2) bond length is 2.08 Å. The Cr(2)-O(7) bond length is 2.35 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one O(6) atom. The O(1)-O(6) bond length is 0.13 Å. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one V(3), one Cr(2), and one O(7) atom. The O(2)-O(7) bond length is 1.47 Å. In the third O site, O(3) is bonded in a single-bond geometry to one V(4) and one O(15) atom. The O(3)-O(15) bond length is 1.12 Å. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one V(2) and one V(3) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(3) and one Li(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one V(2), one V(6), and one O(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Cr(2), one O(11), and one O(2) atom. The O(7)-O(11) bond length is 1.92 Å. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one V(3) and one O(12) atom. The O(8)-O(12) bond length is 1.89 Å. In the ninth O site, O(9) is bonded in a 1-coordinate geometry to one V(3), one V(4), one O(12), and one O(15) atom. The O(9)-O(12) bond length is 1.00 Å. The O(9)-O(15) bond length is 1.38 Å. In the tenth O site, O(10) is bonded in a distorted linear geometry to one Li(4), one V(4), and one Cr(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one V(1), one V(2), one V(3), and one O(7) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one V(3), one O(8), and one O(9) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one Li(2) and one Li(4) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one V(5) and one O(16) atom. The O(14)-O(16) bond length is 0.17 Å. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one V(1), one O(3), and one O(9) atom. In the sixteenth O site, O(16) is bonded in a 1-coordinate geometry to one V(1), one V(2), and one O(14) atom.