data_LiVF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.4
_cell_length_c   9.14
_cell_angle_alpha   90.0
_cell_angle_beta   124.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiVF6
_chemical_formula_sum   'Li2 V2 F12'
_cell_volume   212.94
_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  0.41  0.7  0.77  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.62  0.7  0.0  1.0
  V  V3  1  0.03  0.0  0.77  1.0
  F  F4  1  0.89  0.59  0.79  1.0
  F  F5  1  0.59  0.2  0.34  1.0
  F  F6  1  0.56  0.03  0.45  1.0
  F  F7  1  0.09  0.73  0.32  1.0
  F  F8  1  0.05  0.9  0.43  1.0
  F  F9  1  0.58  0.29  0.52  1.0
  F  F10  1  0.48  0.11  0.02  1.0
  F  F11  1  0.01  0.5  0.11  1.0
  F  F12  1  0.97  0.67  0.22  1.0
  F  F13  1  0.5  0.37  0.09  1.0
  F  F14  1  0.46  0.2  0.19  1.0
  F  F15  1  0.17  0.8  0.75  1.0

data_LiVF6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.23
_cell_length_b   5.4
_cell_length_c   7.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiVF6
_chemical_formula_sum   'Li2 V2 F12'
_cell_volume   212.94
_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  0.0  0.0  0.0  1.0
  Li  Li1  1  0.64  0.3  0.23  1.0
  V  V2  1  0.26  0.0  0.23  1.0
  V  V3  1  0.62  0.3  0.0  1.0
  F  F4  1  0.07  0.71  0.48  1.0
  F  F5  1  0.1  0.41  0.21  1.0
  F  F6  1  0.11  0.97  0.55  1.0
  F  F7  1  0.25  0.8  0.66  1.0
  F  F8  1  0.27  0.8  0.81  1.0
  F  F9  1  0.42  0.63  0.91  1.0
  F  F10  1  0.42  0.2  0.25  1.0
  F  F11  1  0.46  0.89  0.98  1.0
  F  F12  1  0.63  0.1  0.57  1.0
  F  F13  1  0.75  0.33  0.78  1.0
  F  F14  1  0.77  0.27  0.68  1.0
  F  F15  1  0.9  0.5  0.89  1.0

Li Li V V F F F F F F F F F F F F
Li Li V V F F F F F F F F F F F F 0 15 o o o 0 2 o o + 0 4 o o o 1 4 - - - 1 12 - - o 1 2 - - o 1 10 - o o 1 10 o o o 1 11 o - o 1 11 o o o 1 3 o o - 1 14 o o o 2 13 o o o 2 11 + o o 2 12 o o o 3 15 o - o 3 4 - - o 4 9 o o o 4 15 + o o 5 14 o o o 5 6 o o o 5 9 o o o 6 9 o o o 7 12 - o o 7 8 o o o 10 14 o o o 10 13 o o o 11 12 - o o 13 14 o o o 
LiVF6 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one V(1), one F(1), and one F(12) atom. The Li(1)-V(1) bond length is 1.76 Å. The Li(1)-F(1) bond length is 2.47 Å. The Li(1)-F(12) bond length is 1.31 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one V(1), one V(2), one F(11), and one F(7) atom. The Li(2)-V(1) bond length is 2.58 Å. The Li(2)-V(2) bond length is 2.22 Å. The Li(2)-F(11) bond length is 2.30 Å. The Li(2)-F(7) bond length is 2.47 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one F(10), one F(12), one F(7), one F(8), and one F(9) atom. The V(1)-F(10) bond length is 2.15 Å. The V(1)-F(12) bond length is 2.23 Å. The V(1)-F(7) bond length is 2.35 Å. The V(1)-F(8) bond length is 2.01 Å. The V(1)-F(9) bond length is 1.80 Å. In the second V site, V(2) is bonded in a distorted single-bond geometry to one Li(2), one F(1), one F(12), one F(3), one F(6), and one F(7) atom. The V(2)-F(1) bond length is 2.35 Å. The V(2)-F(12) bond length is 1.35 Å. The V(2)-F(3) bond length is 2.54 Å. The V(2)-F(6) bond length is 2.67 Å. The V(2)-F(7) bond length is 2.23 Å. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a distorted water-like geometry to one Li(1) and one V(2) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one F(11), one F(3), and one F(6) atom. The F(2)-F(11) bond length is 1.11 Å. The F(2)-F(3) bond length is 1.47 Å. The F(2)-F(6) bond length is 1.72 Å. In the third F site, F(3) is bonded in a 3-coordinate geometry to one V(2), one F(2), and one F(6) atom. The F(3)-F(6) bond length is 1.54 Å. In the fourth F site, F(4) is bonded in a distorted bent 120 degrees geometry to one F(5) and one F(9) atom. The F(4)-F(5) bond length is 1.47 Å. The F(4)-F(9) bond length is 0.81 Å. In the fifth F site, F(5) is bonded in a single-bond geometry to one F(4) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one V(2), one F(2), and one F(3) atom. In the seventh F site, F(7) is bonded in a 5-coordinate geometry to one Li(2), one V(1), one V(2), one F(10), and one F(11) atom. The F(7)-F(10) bond length is 1.54 Å. The F(7)-F(11) bond length is 1.72 Å. In the eighth F site, F(8) is bonded in a 2-coordinate geometry to one V(1) and one F(9) atom. The F(8)-F(9) bond length is 1.47 Å. In the ninth F site, F(9) is bonded in a 3-coordinate geometry to one V(1), one F(4), and one F(8) atom. In the tenth F site, F(10) is bonded in a 3-coordinate geometry to one V(1), one F(11), and one F(7) atom. The F(10)-F(11) bond length is 1.47 Å. In the eleventh F site, F(11) is bonded in a 4-coordinate geometry to one Li(2), one F(10), one F(2), and one F(7) atom. In the twelfth F site, F(12) is bonded in a bent 150 degrees geometry to one Li(1), one V(1), and one V(2) atom.