The material described by Li3CuF6 crystallizes in the orthorhombic Pna2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one F(2), one F(4), one F(5), one F(6), and two equivalent F(3) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one F(2), one F(4), one F(5), one F(6), and two equivalent F(1) atoms. In the third Li site, Li(3) is bonded to one F(2), one F(4), one F(5), one F(6), and two equivalent F(1) atoms to form distorted LiF6 octahedra that share corners with two equivalent Li(3)F6 octahedra, corners with two equivalent Cu(1)F6 octahedra, and edges with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. Cu(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form CuF6 octahedra that share corners with two equivalent Li(3)F6 octahedra and edges with two equivalent Li(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 53-56°. There are six inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(2), two equivalent Li(3), and one Cu(1) atom to form distorted FLi4Cu trigonal bipyramids that share  a cornercorner with one F(2)Li3Cu trigonal pyramid,  a cornercorner with one F(4)Li3Cu trigonal pyramid, corners with three equivalent F(6)Li3Cu trigonal pyramids, edges with two equivalent F(1)Li4Cu trigonal bipyramids,  an edgeedge with one F(6)Li3Cu trigonal pyramid, edges with two equivalent F(2)Li3Cu trigonal pyramids, and edges with two equivalent F(4)Li3Cu trigonal pyramids. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Li(3), and one Cu(1) atom to form distorted FLi3Cu trigonal pyramids that share  a cornercorner with one F(1)Li4Cu trigonal bipyramid, corners with two equivalent F(4)Li3Cu trigonal pyramids, corners with two equivalent F(6)Li3Cu trigonal pyramids, edges with two equivalent F(1)Li4Cu trigonal bipyramids,  an edgeedge with one F(4)Li3Cu trigonal pyramid, and  an edgeedge with one F(6)Li3Cu trigonal pyramid. In the third F site, F(3) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Cu(1) atom. In the fourth F site, F(4) is bonded to one Li(1), one Li(2), one Li(3), and one Cu(1) atom to form FLi3Cu trigonal pyramids that share  a cornercorner with one F(1)Li4Cu trigonal bipyramid, corners with two equivalent F(2)Li3Cu trigonal pyramids, corners with two equivalent F(6)Li3Cu trigonal pyramids, edges with two equivalent F(1)Li4Cu trigonal bipyramids,  an edgeedge with one F(2)Li3Cu trigonal pyramid, and  an edgeedge with one F(6)Li3Cu trigonal pyramid. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), and one Cu(1) atom. In the sixth F site, F(6) is bonded to one Li(1), one Li(2), one Li(3), and one Cu(1) atom to form distorted FLi3Cu trigonal pyramids that share corners with three equivalent F(1)Li4Cu trigonal bipyramids, corners with two equivalent F(2)Li3Cu trigonal pyramids, corners with two equivalent F(4)Li3Cu trigonal pyramids,  an edgeedge with one F(1)Li4Cu trigonal bipyramid,  an edgeedge with one F(2)Li3Cu trigonal pyramid, and  an edgeedge with one F(4)Li3Cu trigonal pyramid. is represented by the CIF card [CIF]
data_Li3CuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.914
_cell_length_b   8.261
_cell_length_c   9.464
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   384.207
_cell_formula_units_Z   4
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  0.495  0.447  0.105  1.0
  Li  Li1  1  0.006  0.861  0.125  1.0
  Li  Li2  1  0.503  0.053  0.149  1.0
  Li  Li3  1  0.003  0.553  0.351  1.0
  Li  Li4  1  0.506  0.361  0.375  1.0
  Li  Li5  1  0.995  0.947  0.395  1.0
  Li  Li6  1  0.495  0.053  0.605  1.0
  Li  Li7  1  0.006  0.639  0.625  1.0
  Li  Li8  1  0.503  0.447  0.649  1.0
  Li  Li9  1  0.003  0.947  0.851  1.0
  Li  Li10  1  0.506  0.139  0.875  1.0
  Li  Li11  1  0.995  0.553  0.895  1.0
  Cu  Cu12  1  1.000  0.240  0.129  1.0
  Cu  Cu13  1  0.500  0.740  0.371  1.0
  Cu  Cu14  1  1.000  0.260  0.629  1.0
  Cu  Cu15  1  0.500  0.760  0.871  1.0
  F  F16  1  0.824  0.082  0.012  1.0
  F  F17  1  0.325  0.245  0.023  1.0
  F  F18  1  0.843  0.407  0.023  1.0
  F  F19  1  0.147  0.060  0.229  1.0
  F  F20  1  0.683  0.234  0.240  1.0
  F  F21  1  0.181  0.389  0.248  1.0
  F  F22  1  0.681  0.889  0.252  1.0
  F  F23  1  0.183  0.734  0.260  1.0
  F  F24  1  0.647  0.560  0.271  1.0
  F  F25  1  0.343  0.907  0.477  1.0
  F  F26  1  0.825  0.745  0.477  1.0
  F  F27  1  0.324  0.582  0.488  1.0
  F  F28  1  0.824  0.418  0.512  1.0
  F  F29  1  0.325  0.255  0.523  1.0
  F  F30  1  0.843  0.093  0.523  1.0
  F  F31  1  0.147  0.440  0.729  1.0
  F  F32  1  0.683  0.266  0.740  1.0
  F  F33  1  0.181  0.111  0.748  1.0
  F  F34  1  0.681  0.611  0.752  1.0
  F  F35  1  0.183  0.766  0.760  1.0
  F  F36  1  0.647  0.940  0.771  1.0
  F  F37  1  0.343  0.593  0.977  1.0
  F  F38  1  0.825  0.755  0.977  1.0
  F  F39  1  0.324  0.918  0.988  1.0
[/CIF]
.
The material described by Li3CuF6 crystallizes in the orthorhombic Pna2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one F(2), one F(4), one F(5), one F(6), and two equivalent F(3) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one F(2), one F(4), one F(5), one F(6), and two equivalent F(1) atoms. In the third Li site, Li(3) is bonded to one F(2), one F(4), one F(5), one F(6), and two equivalent F(1) atoms to form distorted LiF6 octahedra that share corners with two equivalent Li(3)F6 octahedra, corners with two equivalent Cu(1)F6 octahedra, and edges with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. Cu(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form CuF6 octahedra that share corners with two equivalent Li(3)F6 octahedra and edges with two equivalent Li(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 53-56°. There are six inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(2), two equivalent Li(3), and one Cu(1) atom to form distorted FLi4Cu trigonal bipyramids that share  a cornercorner with one F(2)Li3Cu trigonal pyramid,  a cornercorner with one F(4)Li3Cu trigonal pyramid, corners with three equivalent F(6)Li3Cu trigonal pyramids, edges with two equivalent F(1)Li4Cu trigonal bipyramids,  an edgeedge with one F(6)Li3Cu trigonal pyramid, edges with two equivalent F(2)Li3Cu trigonal pyramids, and edges with two equivalent F(4)Li3Cu trigonal pyramids. In the second F site, F(2) is bonded to one Li(1), one Li(2), one Li(3), and one Cu(1) atom to form distorted FLi3Cu trigonal pyramids that share  a cornercorner with one F(1)Li4Cu trigonal bipyramid, corners with two equivalent F(4)Li3Cu trigonal pyramids, corners with two equivalent F(6)Li3Cu trigonal pyramids, edges with two equivalent F(1)Li4Cu trigonal bipyramids,  an edgeedge with one F(4)Li3Cu trigonal pyramid, and  an edgeedge with one F(6)Li3Cu trigonal pyramid. In the third F site, F(3) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Cu(1) atom. In the fourth F site, F(4) is bonded to one Li(1), one Li(2), one Li(3), and one Cu(1) atom to form FLi3Cu trigonal pyramids that share  a cornercorner with one F(1)Li4Cu trigonal bipyramid, corners with two equivalent F(2)Li3Cu trigonal pyramids, corners with two equivalent F(6)Li3Cu trigonal pyramids, edges with two equivalent F(1)Li4Cu trigonal bipyramids,  an edgeedge with one F(2)Li3Cu trigonal pyramid, and  an edgeedge with one F(6)Li3Cu trigonal pyramid. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), and one Cu(1) atom. In the sixth F site, F(6) is bonded to one Li(1), one Li(2), one Li(3), and one Cu(1) atom to form distorted FLi3Cu trigonal pyramids that share corners with three equivalent F(1)Li4Cu trigonal bipyramids, corners with two equivalent F(2)Li3Cu trigonal pyramids, corners with two equivalent F(4)Li3Cu trigonal pyramids,  an edgeedge with one F(1)Li4Cu trigonal bipyramid,  an edgeedge with one F(2)Li3Cu trigonal pyramid, and  an edgeedge with one F(4)Li3Cu trigonal pyramid. is represented by the CIF card [CIF]
data_Li3CuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.914
_cell_length_b   8.261
_cell_length_c   9.464
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   384.207
_cell_formula_units_Z   4
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  0.495  0.447  0.105  1.0
  Li  Li1  1  0.006  0.861  0.125  1.0
  Li  Li2  1  0.503  0.053  0.149  1.0
  Li  Li3  1  0.003  0.553  0.351  1.0
  Li  Li4  1  0.506  0.361  0.375  1.0
  Li  Li5  1  0.995  0.947  0.395  1.0
  Li  Li6  1  0.495  0.053  0.605  1.0
  Li  Li7  1  0.006  0.639  0.625  1.0
  Li  Li8  1  0.503  0.447  0.649  1.0
  Li  Li9  1  0.003  0.947  0.851  1.0
  Li  Li10  1  0.506  0.139  0.875  1.0
  Li  Li11  1  0.995  0.553  0.895  1.0
  Cu  Cu12  1  1.000  0.240  0.129  1.0
  Cu  Cu13  1  0.500  0.740  0.371  1.0
  Cu  Cu14  1  1.000  0.260  0.629  1.0
  Cu  Cu15  1  0.500  0.760  0.871  1.0
  F  F16  1  0.824  0.082  0.012  1.0
  F  F17  1  0.325  0.245  0.023  1.0
  F  F18  1  0.843  0.407  0.023  1.0
  F  F19  1  0.147  0.060  0.229  1.0
  F  F20  1  0.683  0.234  0.240  1.0
  F  F21  1  0.181  0.389  0.248  1.0
  F  F22  1  0.681  0.889  0.252  1.0
  F  F23  1  0.183  0.734  0.260  1.0
  F  F24  1  0.647  0.560  0.271  1.0
  F  F25  1  0.343  0.907  0.477  1.0
  F  F26  1  0.825  0.745  0.477  1.0
  F  F27  1  0.324  0.582  0.488  1.0
  F  F28  1  0.824  0.418  0.512  1.0
  F  F29  1  0.325  0.255  0.523  1.0
  F  F30  1  0.843  0.093  0.523  1.0
  F  F31  1  0.147  0.440  0.729  1.0
  F  F32  1  0.683  0.266  0.740  1.0
  F  F33  1  0.181  0.111  0.748  1.0
  F  F34  1  0.681  0.611  0.752  1.0
  F  F35  1  0.183  0.766  0.760  1.0
  F  F36  1  0.647  0.940  0.771  1.0
  F  F37  1  0.343  0.593  0.977  1.0
  F  F38  1  0.825  0.755  0.977  1.0
  F  F39  1  0.324  0.918  0.988  1.0
[/CIF]
.