The material structure described by LiCoF3 crystallizes in the trigonal P3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent F(2) and three equivalent F(3) atoms to form LiF6 octahedra that share corners with three equivalent Co(1)F6 octahedra, edges with three equivalent Co(2)F6 octahedra, and  a faceface with one Li(3)F6 octahedra. The corner-sharing octahedral tilt angles are 45°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to three equivalent F(2) and three equivalent F(3) atoms. In the third Li site, Li(3) is bonded to three equivalent F(1) and three equivalent F(3) atoms to form LiF6 octahedra that share corners with three equivalent Co(2)F6 octahedra, edges with three equivalent Co(1)F6 octahedra, and  a faceface with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent F(1) and three equivalent F(3) atoms to form CoF6 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Co(2)F6 octahedra, and edges with three equivalent Li(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. In the second Co site, Co(2) is bonded to three equivalent F(2) and three equivalent F(3) atoms to form CoF6 octahedra that share corners with three equivalent Li(3)F6 octahedra, corners with three equivalent Co(1)F6 octahedra, 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 in a 6-coordinate geometry to three equivalent F(1) and three equivalent F(2) atoms. There are three 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 to one Li(1), one Li(2), one Co(2), and one Co(3) atom to form distorted FLi2Co2 trigonal pyramids that share corners with three equivalent F(3)Li3Co2 trigonal bipyramids, corners with four equivalent F(2)Li2Co2 trigonal pyramids, edges with three equivalent F(3)Li3Co2 trigonal bipyramids, and edges with two equivalent F(2)Li2Co2 trigonal pyramids. In the third F site, F(3) 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 corners with two equivalent F(3)Li3Co2 trigonal bipyramids, corners with three equivalent F(2)Li2Co2 trigonal pyramids, edges with four equivalent F(3)Li3Co2 trigonal bipyramids, and edges with three equivalent F(2)Li2Co2 trigonal pyramids. is represented by the CIF file [CIF]
data_LiCoF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.134
_cell_length_b   5.134
_cell_length_c   7.547
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   172.261
_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  0.000  0.000  0.345  1.0
  Li  Li1  1  0.333  0.667  0.264  1.0
  Li  Li2  1  0.000  0.000  0.659  1.0
  Co  Co3  1  0.333  0.667  0.676  1.0
  Co  Co4  1  0.667  0.333  0.345  1.0
  Co  Co5  1  0.000  0.000  0.996  1.0
  F  F6  1  0.031  0.713  0.819  1.0
  F  F7  1  0.287  0.318  0.819  1.0
  F  F8  1  0.682  0.969  0.819  1.0
  F  F9  1  0.317  0.300  0.192  1.0
  F  F10  1  0.658  0.675  0.488  1.0
  F  F11  1  0.325  0.984  0.488  1.0
  F  F12  1  0.983  0.683  0.192  1.0
  F  F13  1  0.700  0.017  0.192  1.0
  F  F14  1  0.016  0.342  0.488  1.0
[/CIF]
.
The material structure described by LiCoF3 crystallizes in the trigonal P3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent F(2) and three equivalent F(3) atoms to form LiF6 octahedra that share corners with three equivalent Co(1)F6 octahedra, edges with three equivalent Co(2)F6 octahedra, and  a faceface with one Li(3)F6 octahedra. The corner-sharing octahedral tilt angles are 45°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to three equivalent F(2) and three equivalent F(3) atoms. In the third Li site, Li(3) is bonded to three equivalent F(1) and three equivalent F(3) atoms to form LiF6 octahedra that share corners with three equivalent Co(2)F6 octahedra, edges with three equivalent Co(1)F6 octahedra, and  a faceface with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent F(1) and three equivalent F(3) atoms to form CoF6 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Co(2)F6 octahedra, and edges with three equivalent Li(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. In the second Co site, Co(2) is bonded to three equivalent F(2) and three equivalent F(3) atoms to form CoF6 octahedra that share corners with three equivalent Li(3)F6 octahedra, corners with three equivalent Co(1)F6 octahedra, 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 in a 6-coordinate geometry to three equivalent F(1) and three equivalent F(2) atoms. There are three 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 to one Li(1), one Li(2), one Co(2), and one Co(3) atom to form distorted FLi2Co2 trigonal pyramids that share corners with three equivalent F(3)Li3Co2 trigonal bipyramids, corners with four equivalent F(2)Li2Co2 trigonal pyramids, edges with three equivalent F(3)Li3Co2 trigonal bipyramids, and edges with two equivalent F(2)Li2Co2 trigonal pyramids. In the third F site, F(3) 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 corners with two equivalent F(3)Li3Co2 trigonal bipyramids, corners with three equivalent F(2)Li2Co2 trigonal pyramids, edges with four equivalent F(3)Li3Co2 trigonal bipyramids, and edges with three equivalent F(2)Li2Co2 trigonal pyramids. is represented by the CIF file [CIF]
data_LiCoF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.134
_cell_length_b   5.134
_cell_length_c   7.547
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   172.261
_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  0.000  0.000  0.345  1.0
  Li  Li1  1  0.333  0.667  0.264  1.0
  Li  Li2  1  0.000  0.000  0.659  1.0
  Co  Co3  1  0.333  0.667  0.676  1.0
  Co  Co4  1  0.667  0.333  0.345  1.0
  Co  Co5  1  0.000  0.000  0.996  1.0
  F  F6  1  0.031  0.713  0.819  1.0
  F  F7  1  0.287  0.318  0.819  1.0
  F  F8  1  0.682  0.969  0.819  1.0
  F  F9  1  0.317  0.300  0.192  1.0
  F  F10  1  0.658  0.675  0.488  1.0
  F  F11  1  0.325  0.984  0.488  1.0
  F  F12  1  0.983  0.683  0.192  1.0
  F  F13  1  0.700  0.017  0.192  1.0
  F  F14  1  0.016  0.342  0.488  1.0
[/CIF]
.