The structure described by LiMnFeF6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra and edges with three equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 55-56°. In the second Li site, Li(2) is bonded to six equivalent F(3) atoms to form LiF6 octahedra that share corners with six equivalent Fe(1)F6 octahedra and edges with three equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles are 49°. Mn(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form MnF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with six equivalent Fe(1)F6 octahedra, and  an edgeedge with one Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with two equivalent Li(2)F6 octahedra, corners with six equivalent Mn(1)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Fe(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMnFeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.842
_cell_length_b   8.842
_cell_length_c   4.728
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   320.080
_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  0.667  0.333  0.495  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Li  Li2  1  0.333  0.667  0.505  1.0
  Mn  Mn3  1  0.000  0.354  0.000  1.0
  Mn  Mn4  1  0.354  0.000  0.000  1.0
  Mn  Mn5  1  0.646  0.646  0.000  1.0
  Fe  Fe6  1  0.313  0.313  0.500  1.0
  Fe  Fe7  1  0.687  0.000  0.500  1.0
  Fe  Fe8  1  0.000  0.687  0.500  1.0
  F  F9  1  0.892  0.468  0.272  1.0
  F  F10  1  0.784  0.563  0.722  1.0
  F  F11  1  0.437  0.222  0.722  1.0
  F  F12  1  0.886  0.108  0.243  1.0
  F  F13  1  0.216  0.778  0.278  1.0
  F  F14  1  0.468  0.892  0.728  1.0
  F  F15  1  0.577  0.108  0.272  1.0
  F  F16  1  0.892  0.778  0.243  1.0
  F  F17  1  0.532  0.423  0.272  1.0
  F  F18  1  0.778  0.216  0.722  1.0
  F  F19  1  0.114  0.222  0.757  1.0
  F  F20  1  0.108  0.577  0.728  1.0
  F  F21  1  0.108  0.886  0.757  1.0
  F  F22  1  0.222  0.437  0.278  1.0
  F  F23  1  0.222  0.114  0.243  1.0
  F  F24  1  0.423  0.532  0.728  1.0
  F  F25  1  0.563  0.784  0.278  1.0
  F  F26  1  0.778  0.892  0.757  1.0
[/CIF]
.
The structure described by LiMnFeF6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra and edges with three equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 55-56°. In the second Li site, Li(2) is bonded to six equivalent F(3) atoms to form LiF6 octahedra that share corners with six equivalent Fe(1)F6 octahedra and edges with three equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles are 49°. Mn(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form MnF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with six equivalent Fe(1)F6 octahedra, and  an edgeedge with one Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with two equivalent Li(2)F6 octahedra, corners with six equivalent Mn(1)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Fe(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Fe(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMnFeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.842
_cell_length_b   8.842
_cell_length_c   4.728
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   320.080
_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  0.667  0.333  0.495  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Li  Li2  1  0.333  0.667  0.505  1.0
  Mn  Mn3  1  0.000  0.354  0.000  1.0
  Mn  Mn4  1  0.354  0.000  0.000  1.0
  Mn  Mn5  1  0.646  0.646  0.000  1.0
  Fe  Fe6  1  0.313  0.313  0.500  1.0
  Fe  Fe7  1  0.687  0.000  0.500  1.0
  Fe  Fe8  1  0.000  0.687  0.500  1.0
  F  F9  1  0.892  0.468  0.272  1.0
  F  F10  1  0.784  0.563  0.722  1.0
  F  F11  1  0.437  0.222  0.722  1.0
  F  F12  1  0.886  0.108  0.243  1.0
  F  F13  1  0.216  0.778  0.278  1.0
  F  F14  1  0.468  0.892  0.728  1.0
  F  F15  1  0.577  0.108  0.272  1.0
  F  F16  1  0.892  0.778  0.243  1.0
  F  F17  1  0.532  0.423  0.272  1.0
  F  F18  1  0.778  0.216  0.722  1.0
  F  F19  1  0.114  0.222  0.757  1.0
  F  F20  1  0.108  0.577  0.728  1.0
  F  F21  1  0.108  0.886  0.757  1.0
  F  F22  1  0.222  0.437  0.278  1.0
  F  F23  1  0.222  0.114  0.243  1.0
  F  F24  1  0.423  0.532  0.728  1.0
  F  F25  1  0.563  0.784  0.278  1.0
  F  F26  1  0.778  0.892  0.757  1.0
[/CIF]
.