data_Li4MnF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.84
_cell_length_b   8.84
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4MnF6
_chemical_formula_sum   'Li12 Mn3 F18'
_cell_volume   334.6
_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  0.78  0.0  0.47  1.0
  Li  Li1  1  0.1  0.0  0.0  1.0
  Li  Li2  1  0.97  0.25  0.47  1.0
  Li  Li3  1  0.74  0.0  0.0  1.0
  Li  Li4  1  0.06  0.0  0.47  1.0
  Li  Li5  1  0.13  0.97  0.0  1.0
  Li  Li6  1  0.45  0.68  0.0  1.0
  Li  Li7  1  0.03  0.25  0.47  1.0
  Li  Li8  1  0.87  0.97  0.0  1.0
  Li  Li9  1  0.61  0.41  0.47  1.0
  Li  Li10  1  0.55  0.68  0.0  1.0
  Li  Li11  1  0.39  0.41  0.47  1.0
  Mn  Mn12  1  0.42  0.55  0.51  1.0
  Mn  Mn13  1  0.0  0.1  0.43  1.0
  Mn  Mn14  1  0.0  0.0  0.0  1.0
  F  F15  1  0.42  0.82  0.82  1.0
  F  F16  1  0.42  0.39  0.36  1.0
  F  F17  1  0.84  0.46  0.67  1.0
  F  F18  1  1.0  0.46  0.67  1.0
  F  F19  1  0.83  0.63  0.36  1.0
  F  F20  1  0.58  0.91  0.82  1.0
  F  F21  1  0.17  0.74  0.13  1.0
  F  F22  1  0.01  0.63  0.36  1.0
  F  F23  1  0.42  0.72  0.67  1.0
  F  F24  1  0.25  0.91  0.82  1.0
  F  F25  1  0.41  0.02  0.59  1.0
  F  F26  1  0.0  0.93  0.28  1.0
  F  F27  1  0.42  0.19  0.28  1.0
  F  F28  1  0.59  0.02  0.59  1.0
  F  F29  1  0.83  0.74  0.13  1.0
  F  F30  1  0.0  0.26  0.59  1.0
  F  F31  1  0.58  0.19  0.28  1.0
  F  F32  1  0.0  0.83  0.13  1.0

data_Li4MnF6
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.95
_cell_length_b   8.84
_cell_length_c   8.84
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4MnF6
_chemical_formula_sum   'Li12 Mn3 F18'
_cell_volume   334.6
_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  0.0  0.55  0.68  1.0
  Li  Li1  1  0.0  0.1  0.0  1.0
  Li  Li2  1  0.0  0.13  0.97  1.0
  Li  Li3  1  0.0  0.74  0.0  1.0
  Li  Li4  1  0.0  0.87  0.97  1.0
  Li  Li5  1  0.0  0.45  0.68  1.0
  Li  Li6  1  0.47  0.03  0.25  1.0
  Li  Li7  1  0.47  0.06  0.0  1.0
  Li  Li8  1  0.47  0.39  0.41  1.0
  Li  Li9  1  0.47  0.61  0.41  1.0
  Li  Li10  1  0.47  0.78  0.0  1.0
  Li  Li11  1  0.47  0.97  0.25  1.0
  Mn  Mn12  1  0.0  0.0  0.0  1.0
  Mn  Mn13  1  0.43  0.0  0.1  1.0
  Mn  Mn14  1  0.51  0.42  0.55  1.0
  F  F15  1  0.13  0.0  0.83  1.0
  F  F16  1  0.13  0.17  0.74  1.0
  F  F17  1  0.13  0.83  0.74  1.0
  F  F18  1  0.28  0.0  0.93  1.0
  F  F19  1  0.28  0.42  0.19  1.0
  F  F20  1  0.28  0.58  0.19  1.0
  F  F21  1  0.36  0.01  0.63  1.0
  F  F22  1  0.36  0.42  0.39  1.0
  F  F23  1  0.36  0.83  0.63  1.0
  F  F24  1  0.59  0.0  0.26  1.0
  F  F25  1  0.59  0.41  0.02  1.0
  F  F26  1  0.59  0.59  0.02  1.0
  F  F27  1  0.67  0.42  0.72  1.0
  F  F28  1  0.67  0.84  0.46  1.0
  F  F29  1  0.67  1.0  0.46  1.0
  F  F30  1  0.82  0.25  0.91  1.0
  F  F31  1  0.82  0.42  0.82  1.0
  F  F32  1  0.82  0.58  0.91  1.0

Li Li Li Li Li Li Li Li Li Li Li Li Mn Mn Mn F F F F F F F F F F F F F F F F F F
Li Li Li Li Li Li Li Li Li Li Li Li Mn Mn Mn F F F F F F F F F F F F F F F F F F 0 28 o o o 0 13 + o o 0 2 o o o 1 5 o - o 1 14 o o o 2 30 + o o 2 7 + o o 2 13 + o o 3 20 o - - 3 8 o - o 4 26 o - o 4 13 o o o 5 24 o o - 5 32 o o o 6 10 o o o 7 13 o o o 7 30 o o o 8 14 + + o 9 27 o o o 9 16 o o o 9 11 o o o 9 31 o o o 9 19 o o o 9 17 o o o 11 16 o o o 11 12 o o o 15 23 o o o 15 20 o o o 15 24 o o o 17 18 o o o 19 29 o o o 19 22 + o o 20 28 o + o 21 22 o o o 21 24 o o - 21 32 o o o 24 25 o + o 25 28 o o o 26 32 o o o 27 31 o o o 29 32 + o o 
Li4MnF6 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one Mn(2) and one F(14) atom. The Li(1)-Mn(2) bond length is 1.72 Å. The Li(1)-F(14) bond length is 1.83 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one Li(6), one Mn(3), one F(12), and one F(18) atom. The Li(2)-Li(6) bond length is 0.49 Å. The Li(2)-Mn(3) bond length is 0.87 Å. The Li(2)-F(12) bond length is 1.60 Å. The Li(2)-F(18) bond length is 1.47 Å. In the third Li site, Li(3) is bonded in a single-bond geometry to one F(16) and one F(4) atom. The Li(3)-F(16) bond length is 0.60 Å. The Li(3)-F(4) bond length is 2.03 Å. In the fourth Li site, Li(4) is bonded in a single-bond geometry to one F(6) atom. The Li(4)-F(6) bond length is 1.49 Å. In the fifth Li site, Li(5) is bonded in a distorted L-shaped geometry to one Mn(2) and one F(12) atom. The Li(5)-Mn(2) bond length is 1.26 Å. The Li(5)-F(12) bond length is 1.11 Å. In the sixth Li site, Li(6) is bonded in a 3-coordinate geometry to one Li(2), one F(10), one F(18), and one F(7) atom. The Li(6)-F(10) bond length is 1.65 Å. The Li(6)-F(18) bond length is 1.37 Å. The Li(6)-F(7) bond length is 2.31 Å. In the seventh Li site, Li(7) is bonded in a 3-coordinate geometry to one Li(11), one F(1), and one F(9) atom. The Li(7)-Li(11) bond length is 0.87 Å. The Li(7)-F(1) bond length is 1.68 Å. The Li(7)-F(9) bond length is 1.75 Å. In the eighth Li site, Li(8) is bonded in a distorted single-bond geometry to one Mn(2) and one F(16) atom. The Li(8)-Mn(2) bond length is 1.19 Å. The Li(8)-F(16) bond length is 0.67 Å. In the ninth Li site, Li(9) is bonded in a 1-coordinate geometry to one Mn(3) and one F(15) atom. The Li(9)-Mn(3) bond length is 1.05 Å. The Li(9)-F(15) bond length is 2.02 Å. In the tenth Li site, Li(10) is bonded in a 5-coordinate geometry to one F(13), one F(17), one F(2), one F(3), and one F(5) atom. The Li(10)-F(13) bond length is 2.05 Å. The Li(10)-F(17) bond length is 2.03 Å. The Li(10)-F(2) bond length is 1.73 Å. The Li(10)-F(3) bond length is 2.02 Å. The Li(10)-F(5) bond length is 2.04 Å. In the eleventh Li site, Li(11) is bonded in a 3-coordinate geometry to one Li(7), one F(15), and one F(6) atom. The Li(11)-F(15) bond length is 2.41 Å. The Li(11)-F(6) bond length is 2.12 Å. In the twelfth Li site, Li(12) is bonded in a single-bond geometry to one Mn(1) and one F(2) atom. The Li(12)-Mn(1) bond length is 1.19 Å. The Li(12)-F(2) bond length is 0.67 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted bent 150 degrees geometry to one Li(12) and one F(9) atom. The Mn(1)-F(9) bond length is 1.70 Å. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(5), one Li(8), and one F(12) atom. The Mn(2)-F(12) bond length is 1.70 Å. In the third Mn site, Mn(3) is bonded in a 3-coordinate geometry to one Li(2), one Li(9), and one F(12) atom. The Mn(3)-F(12) bond length is 1.54 Å. There are eighteen inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(7), one F(6), and one F(9) atom. The F(1)-F(6) bond length is 1.27 Å. The F(1)-F(9) bond length is 1.15 Å. In the second F site, F(2) is bonded in a single-bond geometry to one Li(10) and one Li(12) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Li(10) and one F(4) atom. The F(3)-F(4) bond length is 1.45 Å. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(3), one F(16), and one F(3) atom. The F(4)-F(16) bond length is 1.80 Å. In the fifth F site, F(5) is bonded in a distorted single-bond geometry to one Li(10), one F(15), and one F(8) atom. The F(5)-F(15) bond length is 1.45 Å. The F(5)-F(8) bond length is 1.60 Å. In the sixth F site, F(6) is bonded in a single-bond geometry to one Li(11), one Li(4), and one F(1) atom. In the seventh F site, F(7) is bonded in a water-like geometry to one Li(6) and one F(8) atom. The F(7)-F(8) bond length is 1.67 Å. In the eighth F site, F(8) is bonded in a bent 120 degrees geometry to one F(5) and one F(7) atom. In the ninth F site, F(9) is bonded in a 3-coordinate geometry to one Li(7), one Mn(1), and one F(1) atom. In the tenth F site, F(10) is bonded in a single-bond geometry to one Li(6) and one F(11) atom. The F(10)-F(11) bond length is 1.67 Å. In the eleventh F site, F(11) is bonded in a bent 120 degrees geometry to one F(10) and one F(14) atom. The F(11)-F(14) bond length is 1.60 Å. In the twelfth F site, F(12) is bonded in a 1-coordinate geometry to one Li(2), one Li(5), one Mn(2), and one Mn(3) atom. In the thirteenth F site, F(13) is bonded in a 2-coordinate geometry to one Li(10) and one F(17) atom. The F(13)-F(17) bond length is 1.45 Å. In the fourteenth F site, F(14) is bonded in a distorted single-bond geometry to one Li(1) and one F(11) atom. In the fifteenth F site, F(15) is bonded in a 4-coordinate geometry to one Li(11), one Li(9), one F(18), and one F(5) atom. The F(15)-F(18) bond length is 1.27 Å. In the sixteenth F site, F(16) is bonded in a 2-coordinate geometry to one Li(3), one Li(8), and one F(4) atom. In the seventeenth F site, F(17) is bonded in a 2-coordinate geometry to one Li(10) and one F(13) atom. In the eighteenth F site, F(18) is bonded in a distorted single-bond geometry to one Li(2), one Li(6), and one F(15) atom.