data_Li6CuF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   5.98
_cell_angle_alpha   117.43
_cell_angle_beta   117.43
_cell_angle_gamma   58.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6CuF8
_chemical_formula_sum   'Li6 Cu1 F8'
_cell_volume   147.86
_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  0.2  0.0  0.38  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Li  Li2  1  0.09  0.0  0.0  1.0
  Li  Li3  1  0.54  0.43  0.0  1.0
  Li  Li4  1  0.81  0.0  0.7  1.0
  Li  Li5  1  0.54  0.57  0.0  1.0
  Cu  Cu6  1  0.42  0.0  0.54  1.0
  F  F7  1  0.26  0.54  0.37  1.0
  F  F8  1  0.33  0.0  0.18  1.0
  F  F9  1  0.66  0.0  0.15  1.0
  F  F10  1  0.26  0.46  0.37  1.0
  F  F11  1  0.76  0.54  0.71  1.0
  F  F12  1  0.35  0.0  0.93  1.0
  F  F13  1  0.68  0.0  0.9  1.0
  F  F14  1  0.76  0.46  0.71  1.0

data_Li6CuF8
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.72
_cell_length_b   5.84
_cell_length_c   5.98
_cell_angle_alpha   117.43
_cell_angle_beta   90.0
_cell_angle_gamma   119.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6CuF8
_chemical_formula_sum   'Li6 Cu1 F8'
_cell_volume   147.86
_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  0.0  0.0  0.0  1.0
  Li  Li1  1  0.0  0.19  0.3  1.0
  Li  Li2  1  0.0  0.8  0.62  1.0
  Li  Li3  1  0.0  0.91  0.0  1.0
  Li  Li4  1  0.43  0.89  0.0  1.0
  Li  Li5  1  0.57  0.03  0.0  1.0
  Cu  Cu6  1  0.0  0.58  0.46  1.0
  F  F7  1  0.0  0.32  0.1  1.0
  F  F8  1  0.0  0.34  0.85  1.0
  F  F9  1  0.0  0.65  0.07  1.0
  F  F10  1  0.0  0.67  0.82  1.0
  F  F11  1  0.46  0.21  0.63  1.0
  F  F12  1  0.46  0.71  0.29  1.0
  F  F13  1  0.54  0.28  0.63  1.0
  F  F14  1  0.54  0.78  0.29  1.0

Li Li Li Li Li Li Cu F F F F F F F F
Li Li Li Li Li Li Cu F F F F F F F F 0 6 o o o 1 2 o o o 1 4 - o - 1 13 - o - 2 4 - o - 2 8 o o o 2 12 o o - 3 5 o o o 4 13 o o o 7 10 o o o 8 12 o o - 9 12 o o - 9 13 o o - 11 14 o o o 
Li6CuF8 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 L-shaped geometry to one Cu(1), one F(1), and one F(2) atom. The Li(1)-Cu(1) bond length is 1.18 Å. The Li(1)-F(1) bond length is 2.50 Å. The Li(1)-F(2) bond length is 1.71 Å. In the second Li site, Li(2) is bonded in a distorted bent 150 degrees geometry to one Li(3) and one F(7) atom. The Li(2)-Li(3) bond length is 0.51 Å. The Li(2)-F(7) bond length is 1.67 Å. In the third Li site, Li(3) is bonded in a distorted single-bond geometry to one Li(2), one F(2), and one F(6) atom. The Li(3)-F(2) bond length is 1.32 Å. The Li(3)-F(6) bond length is 1.77 Å. In the fourth Li site, Li(4) is bonded in a bent 150 degrees geometry to one Li(6) and one F(7) atom. The Li(4)-Li(6) bond length is 0.81 Å. The Li(4)-F(7) bond length is 2.07 Å. In the fifth Li site, Li(5) is bonded in a distorted single-bond geometry to one F(7) and one F(8) atom. The Li(5)-F(7) bond length is 1.71 Å. The Li(5)-F(8) bond length is 2.50 Å. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one Li(4), one F(2), one F(6), and one F(8) atom. The Li(6)-F(2) bond length is 2.12 Å. The Li(6)-F(6) bond length is 2.31 Å. The Li(6)-F(8) bond length is 2.24 Å. Cu(1) is bonded in a 1-coordinate geometry to one Li(1) and one F(7) atom. The Cu(1)-F(7) bond length is 2.00 Å. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Li(1) and one F(4) atom. The F(1)-F(4) bond length is 0.45 Å. In the second F site, F(2) is bonded in a 1-coordinate geometry to one Li(1), one Li(3), and one Li(6) atom. In the third F site, F(3) is bonded in a 2-coordinate geometry to one F(6) and one F(7) atom. The F(3)-F(6) bond length is 1.65 Å. The F(3)-F(7) bond length is 1.52 Å. In the fourth F site, F(4) is bonded in a single-bond geometry to one F(1) atom. In the fifth F site, F(5) is bonded in a single-bond geometry to one F(8) atom. The F(5)-F(8) bond length is 0.45 Å. In the sixth F site, F(6) is bonded in a 1-coordinate geometry to one Li(3), one Li(6), and one F(3) atom. In the seventh F site, F(7) is bonded in a 5-coordinate geometry to one Li(2), one Li(4), one Li(5), one Cu(1), and one F(3) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Li(5), one Li(6), and one F(5) atom.