data_Li6VSn3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.6
_cell_length_b   8.63
_cell_length_c   8.65
_cell_angle_alpha   64.25
_cell_angle_beta   64.54
_cell_angle_gamma   64.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6VSn3(PO4)6
_chemical_formula_sum   'Li6 V1 Sn3 P6 O24'
_cell_volume   498.07
_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  0.51  0.18  0.11  1.0
  Li  Li1  1  0.67  0.93  0.28  1.0
  Li  Li2  1  0.07  0.91  0.58  1.0
  Li  Li3  1  0.38  0.87  0.1  1.0
  Li  Li4  1  0.13  0.97  0.74  1.0
  Li  Li5  1  0.34  0.76  0.37  1.0
  V  V6  1  0.45  0.57  0.13  1.0
  Sn  Sn7  1  0.71  0.7  0.33  1.0
  Sn  Sn8  1  0.31  0.55  0.74  1.0
  Sn  Sn9  1  0.37  0.41  0.49  1.0
  P  P10  1  0.08  0.12  0.89  1.0
  P  P11  1  0.39  0.2  0.91  1.0
  P  P12  1  0.79  0.64  0.26  1.0
  P  P13  1  0.34  0.4  0.32  1.0
  P  P14  1  0.76  0.97  0.27  1.0
  P  P15  1  0.9  0.32  0.64  1.0
  O  O16  1  0.06  0.61  0.19  1.0
  O  O17  1  1.0  0.1  0.61  1.0
  O  O18  1  0.97  0.13  0.69  1.0
  O  O19  1  0.81  0.47  0.59  1.0
  O  O20  1  0.01  0.5  0.98  1.0
  O  O21  1  0.74  0.68  0.47  1.0
  O  O22  1  0.24  0.91  0.68  1.0
  O  O23  1  0.23  0.96  0.53  1.0
  O  O24  1  0.34  0.15  0.36  1.0
  O  O25  1  0.07  0.18  0.48  1.0
  O  O26  1  0.05  0.03  0.98  1.0
  O  O27  1  0.93  0.61  0.27  1.0
  O  O28  1  0.95  0.93  0.34  1.0
  O  O29  1  0.04  0.8  0.64  1.0
  O  O30  1  0.91  0.65  0.03  1.0
  O  O31  1  0.73  0.82  0.14  1.0
  O  O32  1  0.75  0.33  0.68  1.0
  O  O33  1  0.93  0.29  0.34  1.0
  O  O34  1  0.55  0.67  0.07  1.0
  O  O35  1  0.82  0.71  0.56  1.0
  O  O36  1  0.53  0.62  0.46  1.0
  O  O37  1  0.83  0.32  0.83  1.0
  O  O38  1  0.16  0.91  0.34  1.0
  O  O39  1  0.9  0.35  0.39  1.0

data_Li6VSn3(PO4)6
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.6
_cell_length_b   8.63
_cell_length_c   8.65
_cell_angle_alpha   64.25
_cell_angle_beta   64.54
_cell_angle_gamma   64.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6VSn3(PO4)6
_chemical_formula_sum   'Li6 V1 Sn3 P6 O24'
_cell_volume   498.07
_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  0.07  0.91  0.58  1.0
  Li  Li1  1  0.13  0.97  0.74  1.0
  Li  Li2  1  0.34  0.76  0.37  1.0
  Li  Li3  1  0.38  0.87  0.1  1.0
  Li  Li4  1  0.51  0.18  0.11  1.0
  Li  Li5  1  0.67  0.93  0.28  1.0
  V  V6  1  0.45  0.57  0.13  1.0
  Sn  Sn7  1  0.31  0.55  0.74  1.0
  Sn  Sn8  1  0.37  0.41  0.49  1.0
  Sn  Sn9  1  0.71  0.7  0.33  1.0
  P  P10  1  0.08  0.12  0.89  1.0
  P  P11  1  0.34  0.4  0.32  1.0
  P  P12  1  0.39  0.2  0.91  1.0
  P  P13  1  0.76  0.97  0.27  1.0
  P  P14  1  0.79  0.64  0.26  1.0
  P  P15  1  0.9  0.32  0.64  1.0
  O  O16  1  0.01  0.5  0.98  1.0
  O  O17  1  0.04  0.8  0.64  1.0
  O  O18  1  0.05  0.03  0.98  1.0
  O  O19  1  0.06  0.61  0.19  1.0
  O  O20  1  0.07  0.18  0.48  1.0
  O  O21  1  0.16  0.91  0.34  1.0
  O  O22  1  0.23  0.96  0.53  1.0
  O  O23  1  0.24  0.91  0.68  1.0
  O  O24  1  0.34  0.15  0.36  1.0
  O  O25  1  0.53  0.62  0.46  1.0
  O  O26  1  0.55  0.67  0.07  1.0
  O  O27  1  0.73  0.82  0.14  1.0
  O  O28  1  0.74  0.68  0.47  1.0
  O  O29  1  0.75  0.33  0.68  1.0
  O  O30  1  0.81  0.47  0.59  1.0
  O  O31  1  0.82  0.71  0.56  1.0
  O  O32  1  0.83  0.32  0.83  1.0
  O  O33  1  0.9  0.35  0.39  1.0
  O  O34  1  0.91  0.65  0.03  1.0
  O  O35  1  0.93  0.61  0.27  1.0
  O  O36  1  0.93  0.29  0.34  1.0
  O  O37  1  0.95  0.93  0.34  1.0
  O  O38  1  0.97  0.13  0.69  1.0
  O  O39  1  1.0  0.1  0.61  1.0

Li Li Li Li Li Li V Sn Sn Sn 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
Li Li Li Li Li Li V Sn Sn Sn 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 0 24 o o o 0 11 o o - 0 1 o - o 1 14 o o o 1 31 o o o 2 29 o o o 2 8 o o o 2 23 o o o 2 38 o o o 3 5 o o o 3 38 o o o 3 34 o o o 3 11 o + - 4 22 o o o 5 38 o o o 5 36 o o o 5 8 o o o 6 34 o o o 6 13 o o o 7 12 o o o 7 21 o o o 7 31 o o o 7 36 o o o 8 20 o o o 8 11 o o o 8 29 o o o 8 9 o o o 8 36 o o o 8 22 o o o 9 13 o o o 10 26 o o o 12 27 o o o 12 31 o o o 13 24 o o o 14 28 o o o 15 32 o o o 15 19 o o o 15 37 o o o 16 27 - o o 17 18 o o o 17 25 + o o 19 32 o o o 20 30 - o + 21 35 o o o 22 23 o o o 23 24 o + o 24 25 o o o 28 38 + o o 32 37 o o o 33 39 o o o 
Li6VSn3(PO4)6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted bent 120 degrees geometry to one P(2) and one O(9) atom. The Li(1)-P(2) bond length is 2.27 Å. The Li(1)-O(9) bond length is 2.03 Å. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one P(5) and one O(16) atom. The Li(2)-P(5) bond length is 0.91 Å. The Li(2)-O(16) bond length is 1.63 Å. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(14), one O(2), one O(23), and one O(8) atom. The Li(3)-O(14) bond length is 0.99 Å. The Li(3)-O(2) bond length is 1.54 Å. The Li(3)-O(23) bond length is 1.84 Å. The Li(3)-O(8) bond length is 1.39 Å. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one P(2), one O(19), and one O(23) atom. The Li(4)-P(2) bond length is 2.60 Å. The Li(4)-O(19) bond length is 1.76 Å. The Li(4)-O(23) bond length is 2.19 Å. In the fifth Li site, Li(5) is bonded in a 1-coordinate geometry to one O(2), one O(3), and one O(7) atom. The Li(5)-O(2) bond length is 1.63 Å. The Li(5)-O(3) bond length is 1.49 Å. The Li(5)-O(7) bond length is 0.95 Å. In the sixth Li site, Li(6) is bonded in a distorted bent 150 degrees geometry to one Sn(3), one O(21), and one O(23) atom. The Li(6)-Sn(3) bond length is 2.66 Å. The Li(6)-O(21) bond length is 1.77 Å. The Li(6)-O(23) bond length is 1.60 Å. V(1) is bonded in a distorted bent 150 degrees geometry to one P(4) and one O(19) atom. The V(1)-P(4) bond length is 1.88 Å. The V(1)-O(19) bond length is 1.29 Å. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 2-coordinate geometry to one P(3), one O(16), one O(21), and one O(6) atom. The Sn(1)-P(3) bond length is 0.90 Å. The Sn(1)-O(16) bond length is 1.49 Å. The Sn(1)-O(21) bond length is 1.70 Å. The Sn(1)-O(6) bond length is 1.25 Å. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to one P(2), one O(14), one O(21), and one O(5) atom. The Sn(2)-P(2) bond length is 2.63 Å. The Sn(2)-O(14) bond length is 2.52 Å. The Sn(2)-O(21) bond length is 2.37 Å. The Sn(2)-O(5) bond length is 2.57 Å. In the third Sn site, Sn(3) is bonded in a 3-coordinate geometry to one Li(6), one P(4), and one O(21) atom. The Sn(3)-P(4) bond length is 1.68 Å. The Sn(3)-O(21) bond length is 2.59 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded in a single-bond geometry to one O(11) and one O(22) atom. The P(1)-O(11) bond length is 0.85 Å. The P(1)-O(22) bond length is 2.17 Å. In the second P site, P(2) is bonded in a 3-coordinate geometry to one Li(1), one Li(4), and one Sn(2) atom. In the third P site, P(3) is bonded in a 2-coordinate geometry to one Sn(1), one O(12), one O(15), one O(16), and one O(24) atom. The P(3)-O(12) bond length is 1.20 Å. The P(3)-O(15) bond length is 1.81 Å. The P(3)-O(16) bond length is 1.46 Å. The P(3)-O(24) bond length is 2.18 Å. In the fourth P site, P(4) is bonded in a 3-coordinate geometry to one V(1), one Sn(3), and one O(9) atom. The P(4)-O(9) bond length is 1.97 Å. In the fifth P site, P(5) is bonded in a distorted single-bond geometry to one Li(2) and one O(13) atom. The P(5)-O(13) bond length is 1.77 Å. In the sixth P site, P(6) is bonded in a 4-coordinate geometry to one O(17), one O(22), one O(24), one O(3), and one O(4) atom. The P(6)-O(17) bond length is 1.18 Å. The P(6)-O(22) bond length is 1.54 Å. The P(6)-O(24) bond length is 2.01 Å. The P(6)-O(3) bond length is 1.43 Å. The P(6)-O(4) bond length is 1.17 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one O(12) atom. The O(1)-O(12) bond length is 1.01 Å. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(3), one Li(5), one O(10), and one O(3) atom. The O(2)-O(10) bond length is 1.12 Å. The O(2)-O(3) bond length is 0.76 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(5), one P(6), and one O(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one P(6) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Sn(2) and one O(15) atom. The O(5)-O(15) bond length is 1.35 Å. In the sixth O site, O(6) is bonded in a single-bond geometry to one Sn(1) and one O(20) atom. The O(6)-O(20) bond length is 1.33 Å. In the seventh O site, O(7) is bonded in a single-bond geometry to one Li(5) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Li(3) atom. In the ninth O site, O(9) is bonded in a distorted L-shaped geometry to one Li(1) and one P(4) atom. In the tenth O site, O(10) is bonded in a 1-coordinate geometry to one O(2) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one P(1) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one P(3) and one O(1) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one P(5) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one Li(3) and one Sn(2) atom. In the fifteenth O site, O(15) is bonded in a 2-coordinate geometry to one P(3) and one O(5) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(2), one Sn(1), and one P(3) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one P(6) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one O(24) atom. The O(18)-O(24) bond length is 0.78 Å. In the nineteenth O site, O(19) is bonded in a water-like geometry to one Li(4) and one V(1) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one O(6) atom. In the twenty-first O site, O(21) is bonded in a 2-coordinate geometry to one Li(6), one Sn(1), one Sn(2), and one Sn(3) atom. In the twenty-second O site, O(22) is bonded in a distorted L-shaped geometry to one P(1) and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 2-coordinate geometry to one Li(3), one Li(4), and one Li(6) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one P(3), one P(6), and one O(18) atom.