The crystal structure described by LiCuF4 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one F(1), one F(3), one F(4), and one F(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one F(12), one F(2), one F(5), and one F(6) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one F(10), one F(11), one F(7), and one F(9) atom. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(1), one F(2), one F(3), one F(6), and two equivalent F(7) atoms to form distorted CuF6 octahedra that share  an edgeedge with one Cu(1)F6 octahedra and  an edgeedge with one Cu(2)F5 trigonal bipyramid. In the second Cu site, Cu(2) is bonded to one F(3), one F(4), one F(5), one F(6), and one F(9) atom to form distorted edge-sharing CuF5 trigonal bipyramids. In the third Cu site, Cu(3) is bonded in a 6-coordinate geometry to one F(10), one F(11), one F(12), one F(5), one F(8), and one F(9) atom. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Li(2) and one Cu(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one Cu(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(1) and one Cu(2) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Li(2), one Cu(2), and one Cu(3) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Cu(1), and one Cu(2) atom. In the seventh F site, F(7) is bonded in a distorted single-bond geometry to one Li(3) and two equivalent Cu(1) atoms. In the eighth F site, F(8) is bonded in a linear geometry to one Li(1) and one Cu(3) atom. In the ninth F site, F(9) is bonded in a 3-coordinate geometry to one Li(3), one Cu(2), and one Cu(3) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one Li(3) and one Cu(3) atom. In the eleventh F site, F(11) is bonded in a bent 120 degrees geometry to one Li(3) and one Cu(3) atom. In the twelfth F site, F(12) is bonded in a distorted bent 120 degrees geometry to one Li(2) and one Cu(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.892
_cell_length_b   6.802
_cell_length_c   7.952
_cell_angle_alpha   101.330
_cell_angle_beta   98.981
_cell_angle_gamma   105.809
_symmetry_Int_Tables_number   1
_cell_volume   492.186
_cell_formula_units_Z   6
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  0.813  0.106  0.500  1.0
  Li  Li1  1  0.526  0.262  0.995  1.0
  Li  Li2  1  0.076  0.343  0.155  1.0
  Li  Li3  1  0.924  0.657  0.845  1.0
  Li  Li4  1  0.474  0.738  0.005  1.0
  Li  Li5  1  0.187  0.894  0.500  1.0
  Cu  Cu6  1  0.196  0.002  0.052  1.0
  Cu  Cu7  1  0.402  0.243  0.466  1.0
  Cu  Cu8  1  0.198  0.416  0.743  1.0
  Cu  Cu9  1  0.802  0.584  0.257  1.0
  Cu  Cu10  1  0.598  0.757  0.534  1.0
  Cu  Cu11  1  0.804  0.998  0.948  1.0
  F  F12  1  0.216  0.007  0.785  1.0
  F  F13  1  0.664  0.129  0.944  1.0
  F  F14  1  0.200  0.029  0.342  1.0
  F  F15  1  0.594  0.180  0.529  1.0
  F  F16  1  0.378  0.281  0.734  1.0
  F  F17  1  0.391  0.185  0.181  1.0
  F  F18  1  0.025  0.137  0.049  1.0
  F  F19  1  0.004  0.261  0.651  1.0
  F  F20  1  0.233  0.348  0.429  1.0
  F  F21  1  0.934  0.449  0.277  1.0
  F  F22  1  0.782  0.566  0.975  1.0
  F  F23  1  0.599  0.440  0.197  1.0
  F  F24  1  0.401  0.560  0.803  1.0
  F  F25  1  0.218  0.434  0.025  1.0
  F  F26  1  0.066  0.551  0.723  1.0
  F  F27  1  0.767  0.652  0.571  1.0
  F  F28  1  0.996  0.739  0.349  1.0
  F  F29  1  0.975  0.863  0.951  1.0
  F  F30  1  0.609  0.815  0.819  1.0
  F  F31  1  0.622  0.719  0.266  1.0
  F  F32  1  0.406  0.820  0.471  1.0
  F  F33  1  0.800  0.971  0.658  1.0
  F  F34  1  0.336  0.871  0.056  1.0
  F  F35  1  0.784  0.993  0.215  1.0
[/CIF]
.
The crystal structure described by LiCuF4 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one F(1), one F(3), one F(4), and one F(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one F(12), one F(2), one F(5), and one F(6) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one F(10), one F(11), one F(7), and one F(9) atom. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(1), one F(2), one F(3), one F(6), and two equivalent F(7) atoms to form distorted CuF6 octahedra that share  an edgeedge with one Cu(1)F6 octahedra and  an edgeedge with one Cu(2)F5 trigonal bipyramid. In the second Cu site, Cu(2) is bonded to one F(3), one F(4), one F(5), one F(6), and one F(9) atom to form distorted edge-sharing CuF5 trigonal bipyramids. In the third Cu site, Cu(3) is bonded in a 6-coordinate geometry to one F(10), one F(11), one F(12), one F(5), one F(8), and one F(9) atom. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one Cu(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Li(2) and one Cu(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(1), one Cu(1), and one Cu(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Li(1) and one Cu(2) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Li(2), one Cu(2), and one Cu(3) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Cu(1), and one Cu(2) atom. In the seventh F site, F(7) is bonded in a distorted single-bond geometry to one Li(3) and two equivalent Cu(1) atoms. In the eighth F site, F(8) is bonded in a linear geometry to one Li(1) and one Cu(3) atom. In the ninth F site, F(9) is bonded in a 3-coordinate geometry to one Li(3), one Cu(2), and one Cu(3) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one Li(3) and one Cu(3) atom. In the eleventh F site, F(11) is bonded in a bent 120 degrees geometry to one Li(3) and one Cu(3) atom. In the twelfth F site, F(12) is bonded in a distorted bent 120 degrees geometry to one Li(2) and one Cu(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.892
_cell_length_b   6.802
_cell_length_c   7.952
_cell_angle_alpha   101.330
_cell_angle_beta   98.981
_cell_angle_gamma   105.809
_symmetry_Int_Tables_number   1
_cell_volume   492.186
_cell_formula_units_Z   6
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  0.813  0.106  0.500  1.0
  Li  Li1  1  0.526  0.262  0.995  1.0
  Li  Li2  1  0.076  0.343  0.155  1.0
  Li  Li3  1  0.924  0.657  0.845  1.0
  Li  Li4  1  0.474  0.738  0.005  1.0
  Li  Li5  1  0.187  0.894  0.500  1.0
  Cu  Cu6  1  0.196  0.002  0.052  1.0
  Cu  Cu7  1  0.402  0.243  0.466  1.0
  Cu  Cu8  1  0.198  0.416  0.743  1.0
  Cu  Cu9  1  0.802  0.584  0.257  1.0
  Cu  Cu10  1  0.598  0.757  0.534  1.0
  Cu  Cu11  1  0.804  0.998  0.948  1.0
  F  F12  1  0.216  0.007  0.785  1.0
  F  F13  1  0.664  0.129  0.944  1.0
  F  F14  1  0.200  0.029  0.342  1.0
  F  F15  1  0.594  0.180  0.529  1.0
  F  F16  1  0.378  0.281  0.734  1.0
  F  F17  1  0.391  0.185  0.181  1.0
  F  F18  1  0.025  0.137  0.049  1.0
  F  F19  1  0.004  0.261  0.651  1.0
  F  F20  1  0.233  0.348  0.429  1.0
  F  F21  1  0.934  0.449  0.277  1.0
  F  F22  1  0.782  0.566  0.975  1.0
  F  F23  1  0.599  0.440  0.197  1.0
  F  F24  1  0.401  0.560  0.803  1.0
  F  F25  1  0.218  0.434  0.025  1.0
  F  F26  1  0.066  0.551  0.723  1.0
  F  F27  1  0.767  0.652  0.571  1.0
  F  F28  1  0.996  0.739  0.349  1.0
  F  F29  1  0.975  0.863  0.951  1.0
  F  F30  1  0.609  0.815  0.819  1.0
  F  F31  1  0.622  0.719  0.266  1.0
  F  F32  1  0.406  0.820  0.471  1.0
  F  F33  1  0.800  0.971  0.658  1.0
  F  F34  1  0.336  0.871  0.056  1.0
  F  F35  1  0.784  0.993  0.215  1.0
[/CIF]
.