data_Li2VCr(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.15
_cell_length_b   8.22
_cell_length_c   9.74
_cell_angle_alpha   90.0
_cell_angle_beta   111.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2VCr(P2O7)2
_chemical_formula_sum   'Li4 V2 Cr2 P8 O28'
_cell_volume   533.06
_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  0.64  0.98  0.8  1.0
  Li  Li1  1  0.17  0.09  0.8  1.0
  Li  Li2  1  0.42  0.98  0.27  1.0
  Li  Li3  1  0.95  0.1  0.26  1.0
  V  V4  1  0.29  0.22  0.74  1.0
  V  V5  1  0.3  0.11  0.33  1.0
  Cr  Cr6  1  0.51  0.11  0.86  1.0
  Cr  Cr7  1  0.08  0.0  0.21  1.0
  P  P8  1  0.27  0.44  0.5  1.0
  P  P9  1  0.08  0.59  0.51  1.0
  P  P10  1  0.74  0.48  0.09  1.0
  P  P11  1  0.06  0.45  0.95  1.0
  P  P12  1  0.53  0.34  0.11  1.0
  P  P13  1  0.85  0.6  0.98  1.0
  P  P14  1  0.51  0.48  0.56  1.0
  P  P15  1  0.31  0.32  0.57  1.0
  O  O16  1  0.49  0.36  0.35  1.0
  O  O17  1  0.57  0.67  0.64  1.0
  O  O18  1  0.63  0.47  0.12  1.0
  O  O19  1  0.44  0.94  0.9  1.0
  O  O20  1  0.67  0.41  0.73  1.0
  O  O21  1  0.9  0.66  0.16  1.0
  O  O22  1  0.2  0.69  0.95  1.0
  O  O23  1  0.61  0.62  0.65  1.0
  O  O24  1  0.93  0.77  0.43  1.0
  O  O25  1  0.14  0.32  0.88  1.0
  O  O26  1  0.4  0.85  0.71  1.0
  O  O27  1  0.19  0.59  0.47  1.0
  O  O28  1  0.2  0.58  0.97  1.0
  O  O29  1  0.33  0.25  0.25  1.0
  O  O30  1  0.26  0.36  0.81  1.0
  O  O31  1  0.38  0.69  0.1  1.0
  O  O32  1  0.4  0.48  0.59  1.0
  O  O33  1  0.19  0.96  0.35  1.0
  O  O34  1  0.45  0.43  0.19  1.0
  O  O35  1  0.66  0.66  0.63  1.0
  O  O36  1  0.98  0.73  0.42  1.0
  O  O37  1  0.38  0.58  0.12  1.0
  O  O38  1  0.69  0.77  0.9  1.0
  O  O39  1  0.92  0.3  0.34  1.0
  O  O40  1  0.15  0.83  0.17  1.0
  O  O41  1  0.96  0.58  0.95  1.0
  O  O42  1  0.01  0.56  0.43  1.0
  O  O43  1  0.1  0.25  0.72  1.0

data_Li2VCr(P2O7)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.15
_cell_length_b   8.22
_cell_length_c   9.74
_cell_angle_alpha   90.0
_cell_angle_beta   111.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2VCr(P2O7)2
_chemical_formula_sum   'Li4 V2 Cr2 P8 O28'
_cell_volume   533.06
_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  0.17  0.09  0.8  1.0
  Li  Li1  1  0.42  0.98  0.27  1.0
  Li  Li2  1  0.64  0.98  0.8  1.0
  Li  Li3  1  0.95  0.1  0.26  1.0
  V  V4  1  0.29  0.22  0.74  1.0
  V  V5  1  0.3  0.11  0.33  1.0
  Cr  Cr6  1  0.08  0.0  0.21  1.0
  Cr  Cr7  1  0.51  0.11  0.86  1.0
  P  P8  1  0.06  0.45  0.95  1.0
  P  P9  1  0.08  0.59  0.51  1.0
  P  P10  1  0.27  0.44  0.5  1.0
  P  P11  1  0.31  0.32  0.57  1.0
  P  P12  1  0.51  0.48  0.56  1.0
  P  P13  1  0.53  0.34  0.11  1.0
  P  P14  1  0.74  0.48  0.09  1.0
  P  P15  1  0.85  0.6  0.98  1.0
  O  O16  1  0.01  0.56  0.43  1.0
  O  O17  1  0.1  0.25  0.72  1.0
  O  O18  1  0.14  0.32  0.88  1.0
  O  O19  1  0.15  0.83  0.17  1.0
  O  O20  1  0.19  0.59  0.47  1.0
  O  O21  1  0.19  0.96  0.35  1.0
  O  O22  1  0.2  0.69  0.95  1.0
  O  O23  1  0.2  0.58  0.97  1.0
  O  O24  1  0.26  0.36  0.81  1.0
  O  O25  1  0.33  0.25  0.25  1.0
  O  O26  1  0.38  0.69  0.1  1.0
  O  O27  1  0.38  0.58  0.12  1.0
  O  O28  1  0.4  0.85  0.71  1.0
  O  O29  1  0.4  0.48  0.59  1.0
  O  O30  1  0.44  0.94  0.9  1.0
  O  O31  1  0.45  0.43  0.19  1.0
  O  O32  1  0.49  0.36  0.35  1.0
  O  O33  1  0.57  0.67  0.64  1.0
  O  O34  1  0.61  0.62  0.65  1.0
  O  O35  1  0.63  0.47  0.12  1.0
  O  O36  1  0.66  0.66  0.63  1.0
  O  O37  1  0.67  0.41  0.73  1.0
  O  O38  1  0.69  0.77  0.9  1.0
  O  O39  1  0.9  0.66  0.16  1.0
  O  O40  1  0.92  0.3  0.34  1.0
  O  O41  1  0.93  0.77  0.43  1.0
  O  O42  1  0.96  0.58  0.95  1.0
  O  O43  1  0.98  0.73  0.42  1.0

Li Li Li Li V V Cr Cr P P P P P P P P O O O O O O O O O O O O O O O O O O O O O O O O O O O O
Li Li Li Li V V Cr Cr P P P P P P P P O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 26 o o o 0 19 o o o 0 6 o + o 0 38 o o o 1 43 o o o 1 4 o o o 2 5 o + o 3 7 + o o 3 39 o o o 4 43 o o o 4 30 o o o 4 6 o o o 5 33 o - o 5 29 o o o 6 19 o - o 7 40 o - o 7 33 o - o 8 15 o o o 8 32 o o o 9 42 o o o 9 27 o o o 10 18 o o o 10 21 o o o 11 41 - o o 11 28 o o o 11 25 o o o 12 34 o o o 12 18 o o o 13 41 o o o 13 21 o o + 13 38 o o o 14 32 o o o 14 20 o o o 16 29 o o o 16 34 o o o 17 23 o o o 17 26 o o o 17 35 o o o 19 26 o o o 19 38 o o o 20 32 o o o 20 23 o o o 22 28 o o o 23 35 o o o 24 36 o o o 25 43 o o o 25 30 o o o 26 38 o o o 27 42 o o o 30 43 o o o 31 37 o o o 34 37 o o o 
Li2VCr(P2O7)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 4-coordinate geometry to one Cr(1), one O(11), one O(23), and one O(4) atom. The Li(1)-Cr(1) bond length is 1.64 Å. The Li(1)-O(11) bond length is 1.97 Å. The Li(1)-O(23) bond length is 2.00 Å. The Li(1)-O(4) bond length is 2.01 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one V(1), one O(10), one O(28), and one O(4) atom. The Li(2)-V(1) bond length is 1.58 Å. The Li(2)-O(10) bond length is 2.02 Å. The Li(2)-O(28) bond length is 1.46 Å. The Li(2)-O(4) bond length is 2.21 Å. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to one V(2) and one O(25) atom. The Li(3)-V(2) bond length is 1.58 Å. The Li(3)-O(25) bond length is 2.21 Å. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one Cr(2), one O(18), and one O(24) atom. The Li(4)-Cr(2) bond length is 1.49 Å. The Li(4)-O(18) bond length is 1.97 Å. The Li(4)-O(24) bond length is 1.90 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 2-coordinate geometry to one Li(2), one P(8), one O(15), and one O(28) atom. The V(1)-P(8) bond length is 1.96 Å. The V(1)-O(15) bond length is 1.39 Å. The V(1)-O(28) bond length is 1.28 Å. In the second V site, V(2) is bonded in a 3-coordinate geometry to one Li(3), one O(14), and one O(18) atom. The V(2)-O(14) bond length is 1.39 Å. The V(2)-O(18) bond length is 1.56 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 2-coordinate geometry to one Li(1) and one O(4) atom. The Cr(1)-O(4) bond length is 1.57 Å. In the second Cr site, Cr(2) is bonded in a 3-coordinate geometry to one Li(4), one O(18), and one O(25) atom. The Cr(2)-O(18) bond length is 1.40 Å. The Cr(2)-O(25) bond length is 1.57 Å. There are eight inequivalent P sites. In the first P site, P(1) is bonded in a 1-coordinate geometry to one P(8), one O(12), and one O(17) atom. The P(1)-P(8) bond length is 1.12 Å. The P(1)-O(12) bond length is 1.39 Å. The P(1)-O(17) bond length is 1.10 Å. In the second P site, P(2) is bonded in a distorted L-shaped geometry to one O(12), one O(21), and one O(27) atom. The P(2)-O(12) bond length is 0.99 Å. The P(2)-O(21) bond length is 1.50 Å. The P(2)-O(27) bond length is 0.77 Å. In the third P site, P(3) is bonded in a distorted single-bond geometry to one O(3) and one O(6) atom. The P(3)-O(3) bond length is 1.01 Å. The P(3)-O(6) bond length is 1.81 Å. In the fourth P site, P(4) is bonded in a distorted T-shaped geometry to one O(10), one O(13), and one O(26) atom. The P(4)-O(10) bond length is 1.55 Å. The P(4)-O(13) bond length is 1.40 Å. The P(4)-O(26) bond length is 1.23 Å. In the fifth P site, P(5) is bonded in an L-shaped geometry to one O(19) and one O(3) atom. The P(5)-O(19) bond length is 1.28 Å. The P(5)-O(3) bond length is 1.23 Å. In the sixth P site, P(6) is bonded in a distorted single-bond geometry to one O(23), one O(26), and one O(6) atom. The P(6)-O(23) bond length is 1.81 Å. The P(6)-O(26) bond length is 1.01 Å. The P(6)-O(6) bond length is 1.75 Å. In the seventh P site, P(7) is bonded in a distorted single-bond geometry to one O(1), one O(17), one O(5), and one O(8) atom. The P(7)-O(1) bond length is 2.21 Å. The P(7)-O(17) bond length is 0.99 Å. The P(7)-O(5) bond length is 1.73 Å. The P(7)-O(8) bond length is 1.50 Å. In the eighth P site, P(8) is bonded in a 3-coordinate geometry to one V(1), one P(1), and one O(17) atom. The P(8)-O(17) bond length is 1.39 Å. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one P(7), one O(14), and one O(19) atom. The O(1)-O(14) bond length is 1.48 Å. The O(1)-O(19) bond length is 1.57 Å. In the second O site, O(2) is bonded in a single-bond geometry to one O(8) atom. The O(2)-O(8) bond length is 0.47 Å. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one P(3) and one P(5) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Cr(1), and one O(11) atom. The O(4)-O(11) bond length is 1.87 Å. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one P(7) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one P(3) and one P(6) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one O(13) and one O(16) atom. The O(7)-O(13) bond length is 0.99 Å. The O(7)-O(16) bond length is 1.59 Å. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one P(7), one O(2), and one O(20) atom. The O(8)-O(20) bond length is 0.53 Å. In the ninth O site, O(9) is bonded in a single-bond geometry to one O(21) atom. The O(9)-O(21) bond length is 0.53 Å. In the tenth O site, O(10) is bonded in a 1-coordinate geometry to one Li(2) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Li(1) and one O(4) atom. In the twelfth O site, O(12) is bonded in a distorted water-like geometry to one P(1) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one P(4), one O(22), and one O(7) atom. The O(13)-O(22) bond length is 1.59 Å. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one V(2) and one O(1) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one V(1) atom. In the sixteenth O site, O(16) is bonded in a distorted water-like geometry to one O(22) and one O(7) atom. The O(16)-O(22) bond length is 0.87 Å. In the seventeenth O site, O(17) is bonded in a distorted water-like geometry to one P(1), one P(7), and one P(8) atom. In the eighteenth O site, O(18) is bonded in a 2-coordinate geometry to one Li(4), one V(2), and one Cr(2) atom. In the nineteenth O site, O(19) is bonded in a single-bond geometry to one P(5), one O(1), and one O(22) atom. The O(19)-O(22) bond length is 1.43 Å. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one O(8) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 120 degrees geometry to one P(2) and one O(9) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one O(13), one O(16), and one O(19) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Li(1) and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a single-bond geometry to one Li(4) atom. In the twenty-fifth O site, O(25) is bonded in a 2-coordinate geometry to one Li(3) and one Cr(2) atom. In the twenty-sixth O site, O(26) is bonded in a distorted bent 120 degrees geometry to one P(4) and one P(6) atom. In the twenty-seventh O site, O(27) is bonded in a single-bond geometry to one P(2) atom. In the twenty-eighth O site, O(28) is bonded in a 2-coordinate geometry to one Li(2) and one V(1) atom.