The material described by LiCoF3 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(4), one F(5), one F(6), one F(7), one F(8), and one F(9) atom to form LiF6 octahedra that share corners with three equivalent Co(1)F6 octahedra, edges with three equivalent Co(2)F6 octahedra,  a faceface with one Li(3)F6 octahedra, and  a faceface with one Co(3)F6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 44-45°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one F(4), one F(5), one F(6), one F(7), one F(8), and one F(9) atom. In the third Li site, Li(3) is bonded to one F(1), one F(2), one F(3), one F(5), one F(6), and one F(9) atom to form LiF6 octahedra that share corners with three equivalent Co(2)F6 octahedra, edges with three equivalent Co(1)F6 octahedra,  a faceface with one Li(1)F6 octahedra, and  a faceface with one Co(3)F6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 51-52°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one F(1), one F(2), one F(3), one F(5), one F(6), and one F(9) atom to form CoF6 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Co(2)F6 octahedra, corners with three equivalent Co(3)F6 pentagonal pyramids, and edges with three equivalent Li(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-49°. In the second Co site, Co(2) is bonded to one F(4), one F(5), one F(6), one F(7), one F(8), and one F(9) atom to form CoF6 octahedra that share corners with three equivalent Li(3)F6 octahedra, corners with three equivalent Co(1)F6 octahedra, corners with three equivalent Co(3)F6 pentagonal pyramids, and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the third Co site, Co(3) is bonded to one F(1), one F(2), one F(3), one F(4), one F(7), and one F(8) atom to form distorted CoF6 pentagonal pyramids that share corners with three equivalent Co(1)F6 octahedra, corners with three equivalent Co(2)F6 octahedra,  a faceface with one Li(1)F6 octahedra, and  a faceface with one Li(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 36-43°. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(3), one Co(1), and one Co(3) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(3), one Co(1), and one Co(3) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(3), one Co(1), and one Co(3) atom. In the fourth F site, F(4) is bonded to one Li(1), one Li(2), one Co(2), and one Co(3) atom to form distorted FLi2Co2 trigonal pyramids that share  a cornercorner with one F(5)Li3Co2 trigonal bipyramid,  a cornercorner with one F(6)Li3Co2 trigonal bipyramid,  a cornercorner with one F(9)Li3Co2 trigonal bipyramid, corners with two equivalent F(7)Li2Co2 trigonal pyramids, corners with two equivalent F(8)Li2Co2 trigonal pyramids,  an edgeedge with one F(5)Li3Co2 trigonal bipyramid,  an edgeedge with one F(6)Li3Co2 trigonal bipyramid,  an edgeedge with one F(9)Li3Co2 trigonal bipyramid,  an edgeedge with one F(7)Li2Co2 trigonal pyramid, and  an edgeedge with one F(8)Li2Co2 trigonal pyramid. In the fifth F site, F(5) is bonded to one Li(1), one Li(2), one Li(3), one Co(1), and one Co(2) atom to form distorted FLi3Co2 trigonal bipyramids that share  a cornercorner with one F(6)Li3Co2 trigonal bipyramid,  a cornercorner with one F(9)Li3Co2 trigonal bipyramid,  a cornercorner with one F(4)Li2Co2 trigonal pyramid,  a cornercorner with one F(7)Li2Co2 trigonal pyramid,  a cornercorner with one F(8)Li2Co2 trigonal pyramid, edges with two equivalent F(6)Li3Co2 trigonal bipyramids, edges with two equivalent F(9)Li3Co2 trigonal bipyramids,  an edgeedge with one F(4)Li2Co2 trigonal pyramid,  an edgeedge with one F(7)Li2Co2 trigonal pyramid, and  an edgeedge with one F(8)Li2Co2 trigonal pyramid. In the sixth F site, F(6) is bonded to one Li(1), one Li(2), one Li(3), one Co(1), and one Co(2) atom to form distorted FLi3Co2 trigonal bipyramids that share  a cornercorner with one F(5)Li3Co2 trigonal bipyramid,  a cornercorner with one F(9)Li3Co2 trigonal bipyramid,  a cornercorner with one F(4)Li2Co2 trigonal pyramid,  a cornercorner with one F(7)Li2Co2 trigonal pyramid,  a cornercorner with one F(8)Li2Co2 trigonal pyramid, edges with two equivalent F(5)Li3Co2 trigonal bipyramids, edges with two equivalent F(9)Li3Co2 trigonal bipyramids,  an edgeedge with one F(4)Li2Co2 trigonal pyramid,  an edgeedge with one F(7)Li2Co2 trigonal pyramid, and  an edgeedge with one F(8)Li2Co2 trigonal pyramid. In the seventh F site, F(7) is bonded to one Li(1), one Li(2), one Co(2), and one Co(3) atom to form distorted FLi2Co2 trigonal pyramids that share  a cornercorner with one F(5)Li3Co2 trigonal bipyramid,  a cornercorner with one F(6)Li3Co2 trigonal bipyramid,  a cornercorner with one F(9)Li3Co2 trigonal bipyramid, corners with two equivalent F(4)Li2Co2 trigonal pyramids, corners with two equivalent F(8)Li2Co2 trigonal pyramids,  an edgeedge with one F(5)Li3Co2 trigonal bipyramid,  an edgeedge with one F(6)Li3Co2 trigonal bipyramid,  an edgeedge with one F(9)Li3Co2 trigonal bipyramid,  an edgeedge with one F(4)Li2Co2 trigonal pyramid, and  an edgeedge with one F(8)Li2Co2 trigonal pyramid. In the eighth F site, F(8) is bonded to one Li(1), one Li(2), one Co(2), and one Co(3) atom to form distorted FLi2Co2 trigonal pyramids that share  a cornercorner with one F(5)Li3Co2 trigonal bipyramid,  a cornercorner with one F(6)Li3Co2 trigonal bipyramid,  a cornercorner with one F(9)Li3Co2 trigonal bipyramid, corners with two equivalent F(4)Li2Co2 trigonal pyramids, corners with two equivalent F(7)Li2Co2 trigonal pyramids,  an edgeedge with one F(5)Li3Co2 trigonal bipyramid,  an edgeedge with one F(6)Li3Co2 trigonal bipyramid,  an edgeedge with one F(9)Li3Co2 trigonal bipyramid,  an edgeedge with one F(4)Li2Co2 trigonal pyramid, and  an edgeedge with one F(7)Li2Co2 trigonal pyramid. In the ninth F site, F(9) is bonded to one Li(1), one Li(2), one Li(3), one Co(1), and one Co(2) atom to form distorted FLi3Co2 trigonal bipyramids that share  a cornercorner with one F(5)Li3Co2 trigonal bipyramid,  a cornercorner with one F(6)Li3Co2 trigonal bipyramid,  a cornercorner with one F(4)Li2Co2 trigonal pyramid,  a cornercorner with one F(7)Li2Co2 trigonal pyramid,  a cornercorner with one F(8)Li2Co2 trigonal pyramid, edges with two equivalent F(5)Li3Co2 trigonal bipyramids, edges with two equivalent F(6)Li3Co2 trigonal bipyramids,  an edgeedge with one F(4)Li2Co2 trigonal pyramid,  an edgeedge with one F(7)Li2Co2 trigonal pyramid, and  an edgeedge with one F(8)Li2Co2 trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCoF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.123
_cell_length_b   5.120
_cell_length_c   7.569
_cell_angle_alpha   89.547
_cell_angle_beta   90.241
_cell_angle_gamma   120.172
_symmetry_Int_Tables_number   1
_cell_volume   171.610
_cell_formula_units_Z   3
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  0.004  0.005  0.345  1.0
  Li  Li1  1  0.337  0.671  0.263  1.0
  Li  Li2  1  0.998  0.994  0.658  1.0
  Co  Co3  1  0.330  0.664  0.678  1.0
  Co  Co4  1  0.667  0.336  0.345  1.0
  Co  Co5  1  0.996  0.000  0.995  1.0
  F  F6  1  0.036  0.718  0.818  1.0
  F  F7  1  0.278  0.307  0.816  1.0
  F  F8  1  0.681  0.956  0.816  1.0
  F  F9  1  0.319  0.306  0.190  1.0
  F  F10  1  0.660  0.679  0.489  1.0
  F  F11  1  0.322  0.983  0.490  1.0
  F  F12  1  0.989  0.691  0.190  1.0
  F  F13  1  0.703  0.022  0.190  1.0
  F  F14  1  0.018  0.340  0.490  1.0
[/CIF]
.
The material described by LiCoF3 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(4), one F(5), one F(6), one F(7), one F(8), and one F(9) atom to form LiF6 octahedra that share corners with three equivalent Co(1)F6 octahedra, edges with three equivalent Co(2)F6 octahedra,  a faceface with one Li(3)F6 octahedra, and  a faceface with one Co(3)F6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 44-45°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one F(4), one F(5), one F(6), one F(7), one F(8), and one F(9) atom. In the third Li site, Li(3) is bonded to one F(1), one F(2), one F(3), one F(5), one F(6), and one F(9) atom to form LiF6 octahedra that share corners with three equivalent Co(2)F6 octahedra, edges with three equivalent Co(1)F6 octahedra,  a faceface with one Li(1)F6 octahedra, and  a faceface with one Co(3)F6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 51-52°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one F(1), one F(2), one F(3), one F(5), one F(6), and one F(9) atom to form CoF6 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Co(2)F6 octahedra, corners with three equivalent Co(3)F6 pentagonal pyramids, and edges with three equivalent Li(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-49°. In the second Co site, Co(2) is bonded to one F(4), one F(5), one F(6), one F(7), one F(8), and one F(9) atom to form CoF6 octahedra that share corners with three equivalent Li(3)F6 octahedra, corners with three equivalent Co(1)F6 octahedra, corners with three equivalent Co(3)F6 pentagonal pyramids, and edges with three equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the third Co site, Co(3) is bonded to one F(1), one F(2), one F(3), one F(4), one F(7), and one F(8) atom to form distorted CoF6 pentagonal pyramids that share corners with three equivalent Co(1)F6 octahedra, corners with three equivalent Co(2)F6 octahedra,  a faceface with one Li(1)F6 octahedra, and  a faceface with one Li(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 36-43°. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(3), one Co(1), and one Co(3) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(3), one Co(1), and one Co(3) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(3), one Co(1), and one Co(3) atom. In the fourth F site, F(4) is bonded to one Li(1), one Li(2), one Co(2), and one Co(3) atom to form distorted FLi2Co2 trigonal pyramids that share  a cornercorner with one F(5)Li3Co2 trigonal bipyramid,  a cornercorner with one F(6)Li3Co2 trigonal bipyramid,  a cornercorner with one F(9)Li3Co2 trigonal bipyramid, corners with two equivalent F(7)Li2Co2 trigonal pyramids, corners with two equivalent F(8)Li2Co2 trigonal pyramids,  an edgeedge with one F(5)Li3Co2 trigonal bipyramid,  an edgeedge with one F(6)Li3Co2 trigonal bipyramid,  an edgeedge with one F(9)Li3Co2 trigonal bipyramid,  an edgeedge with one F(7)Li2Co2 trigonal pyramid, and  an edgeedge with one F(8)Li2Co2 trigonal pyramid. In the fifth F site, F(5) is bonded to one Li(1), one Li(2), one Li(3), one Co(1), and one Co(2) atom to form distorted FLi3Co2 trigonal bipyramids that share  a cornercorner with one F(6)Li3Co2 trigonal bipyramid,  a cornercorner with one F(9)Li3Co2 trigonal bipyramid,  a cornercorner with one F(4)Li2Co2 trigonal pyramid,  a cornercorner with one F(7)Li2Co2 trigonal pyramid,  a cornercorner with one F(8)Li2Co2 trigonal pyramid, edges with two equivalent F(6)Li3Co2 trigonal bipyramids, edges with two equivalent F(9)Li3Co2 trigonal bipyramids,  an edgeedge with one F(4)Li2Co2 trigonal pyramid,  an edgeedge with one F(7)Li2Co2 trigonal pyramid, and  an edgeedge with one F(8)Li2Co2 trigonal pyramid. In the sixth F site, F(6) is bonded to one Li(1), one Li(2), one Li(3), one Co(1), and one Co(2) atom to form distorted FLi3Co2 trigonal bipyramids that share  a cornercorner with one F(5)Li3Co2 trigonal bipyramid,  a cornercorner with one F(9)Li3Co2 trigonal bipyramid,  a cornercorner with one F(4)Li2Co2 trigonal pyramid,  a cornercorner with one F(7)Li2Co2 trigonal pyramid,  a cornercorner with one F(8)Li2Co2 trigonal pyramid, edges with two equivalent F(5)Li3Co2 trigonal bipyramids, edges with two equivalent F(9)Li3Co2 trigonal bipyramids,  an edgeedge with one F(4)Li2Co2 trigonal pyramid,  an edgeedge with one F(7)Li2Co2 trigonal pyramid, and  an edgeedge with one F(8)Li2Co2 trigonal pyramid. In the seventh F site, F(7) is bonded to one Li(1), one Li(2), one Co(2), and one Co(3) atom to form distorted FLi2Co2 trigonal pyramids that share  a cornercorner with one F(5)Li3Co2 trigonal bipyramid,  a cornercorner with one F(6)Li3Co2 trigonal bipyramid,  a cornercorner with one F(9)Li3Co2 trigonal bipyramid, corners with two equivalent F(4)Li2Co2 trigonal pyramids, corners with two equivalent F(8)Li2Co2 trigonal pyramids,  an edgeedge with one F(5)Li3Co2 trigonal bipyramid,  an edgeedge with one F(6)Li3Co2 trigonal bipyramid,  an edgeedge with one F(9)Li3Co2 trigonal bipyramid,  an edgeedge with one F(4)Li2Co2 trigonal pyramid, and  an edgeedge with one F(8)Li2Co2 trigonal pyramid. In the eighth F site, F(8) is bonded to one Li(1), one Li(2), one Co(2), and one Co(3) atom to form distorted FLi2Co2 trigonal pyramids that share  a cornercorner with one F(5)Li3Co2 trigonal bipyramid,  a cornercorner with one F(6)Li3Co2 trigonal bipyramid,  a cornercorner with one F(9)Li3Co2 trigonal bipyramid, corners with two equivalent F(4)Li2Co2 trigonal pyramids, corners with two equivalent F(7)Li2Co2 trigonal pyramids,  an edgeedge with one F(5)Li3Co2 trigonal bipyramid,  an edgeedge with one F(6)Li3Co2 trigonal bipyramid,  an edgeedge with one F(9)Li3Co2 trigonal bipyramid,  an edgeedge with one F(4)Li2Co2 trigonal pyramid, and  an edgeedge with one F(7)Li2Co2 trigonal pyramid. In the ninth F site, F(9) is bonded to one Li(1), one Li(2), one Li(3), one Co(1), and one Co(2) atom to form distorted FLi3Co2 trigonal bipyramids that share  a cornercorner with one F(5)Li3Co2 trigonal bipyramid,  a cornercorner with one F(6)Li3Co2 trigonal bipyramid,  a cornercorner with one F(4)Li2Co2 trigonal pyramid,  a cornercorner with one F(7)Li2Co2 trigonal pyramid,  a cornercorner with one F(8)Li2Co2 trigonal pyramid, edges with two equivalent F(5)Li3Co2 trigonal bipyramids, edges with two equivalent F(6)Li3Co2 trigonal bipyramids,  an edgeedge with one F(4)Li2Co2 trigonal pyramid,  an edgeedge with one F(7)Li2Co2 trigonal pyramid, and  an edgeedge with one F(8)Li2Co2 trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCoF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.123
_cell_length_b   5.120
_cell_length_c   7.569
_cell_angle_alpha   89.547
_cell_angle_beta   90.241
_cell_angle_gamma   120.172
_symmetry_Int_Tables_number   1
_cell_volume   171.610
_cell_formula_units_Z   3
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  0.004  0.005  0.345  1.0
  Li  Li1  1  0.337  0.671  0.263  1.0
  Li  Li2  1  0.998  0.994  0.658  1.0
  Co  Co3  1  0.330  0.664  0.678  1.0
  Co  Co4  1  0.667  0.336  0.345  1.0
  Co  Co5  1  0.996  0.000  0.995  1.0
  F  F6  1  0.036  0.718  0.818  1.0
  F  F7  1  0.278  0.307  0.816  1.0
  F  F8  1  0.681  0.956  0.816  1.0
  F  F9  1  0.319  0.306  0.190  1.0
  F  F10  1  0.660  0.679  0.489  1.0
  F  F11  1  0.322  0.983  0.490  1.0
  F  F12  1  0.989  0.691  0.190  1.0
  F  F13  1  0.703  0.022  0.190  1.0
  F  F14  1  0.018  0.340  0.490  1.0
[/CIF]
.