data_LiMn2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.96
_cell_length_b   8.96
_cell_length_c   5.6
_cell_angle_alpha   91.26
_cell_angle_beta   91.26
_cell_angle_gamma   33.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn2F7
_chemical_formula_sum   'Li2 Mn4 F14'
_cell_volume   246.35
_cell_formula_units_Z   2
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  0.29  0.28  0.0  1.0
  Li  Li1  1  0.23  0.72  0.8  1.0
  Mn  Mn2  1  0.31  0.25  0.4  1.0
  Mn  Mn3  1  0.37  0.75  0.6  1.0
  Mn  Mn4  1  0.68  0.25  0.0  1.0
  Mn  Mn5  1  0.74  0.75  0.2  1.0
  F  F6  1  0.9  0.35  0.33  1.0
  F  F7  1  0.84  0.65  0.13  1.0
  F  F8  1  0.38  0.38  0.04  1.0
  F  F9  1  0.31  0.62  0.84  1.0
  F  F10  1  0.11  0.44  0.7  1.0
  F  F11  1  0.04  0.56  0.5  1.0
  F  F12  1  0.01  0.44  0.1  1.0
  F  F13  1  0.95  0.56  0.9  1.0
  F  F14  1  0.74  0.38  0.77  1.0
  F  F15  1  0.67  0.62  0.57  1.0
  F  F16  1  0.21  0.35  0.47  1.0
  F  F17  1  0.15  0.65  0.27  1.0
  F  F18  1  0.49  0.95  0.2  1.0
  F  F19  1  0.56  0.05  0.4  1.0

data_LiMn2F7
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.12
_cell_length_b   5.6
_cell_length_c   8.96
_cell_angle_alpha   91.26
_cell_angle_beta   106.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn2F7
_chemical_formula_sum   'Li2 Mn4 F14'
_cell_volume   246.35
_cell_formula_units_Z   2
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  0.28  -0.0  0.57  1.0
  Li  Li1  1  0.72  0.8  0.95  1.0
  Mn  Mn2  1  0.25  0.0  0.93  1.0
  Mn  Mn3  1  0.25  0.4  0.56  1.0
  Mn  Mn4  1  0.75  0.2  0.49  1.0
  Mn  Mn5  1  0.75  0.6  0.12  1.0
  F  F6  1  0.05  0.4  0.61  1.0
  F  F7  1  0.35  0.33  0.25  1.0
  F  F8  1  0.35  0.47  0.56  1.0
  F  F9  1  0.38  0.04  0.76  1.0
  F  F10  1  0.38  0.77  0.11  1.0
  F  F11  1  0.44  0.1  0.45  1.0
  F  F12  1  0.44  0.7  0.55  1.0
  F  F13  1  0.56  0.5  0.6  1.0
  F  F14  1  0.56  0.9  0.5  1.0
  F  F15  1  0.62  0.57  0.29  1.0
  F  F16  1  0.62  0.84  0.94  1.0
  F  F17  1  0.65  0.13  0.49  1.0
  F  F18  1  0.65  0.27  0.8  1.0
  F  F19  1  0.95  0.2  0.44  1.0

Li Li Mn Mn Mn Mn F F F F F F F F F F F F F F
Li Li Mn Mn Mn Mn F F F F F F F F F F F F F F 0 10 o o - 0 13 - o - 0 12 o o o 0 8 o o o 1 9 o o o 1 3 o o o 2 16 o o o 2 19 o o o 3 9 o o o 3 15 o o o 3 14 o o o 4 9 o o - 4 8 o o o 4 14 o o - 5 7 o o o 5 18 o o o 6 15 o o o 6 12 + o o 7 12 + o o 7 13 o o - 8 17 o o o 9 14 o o o 10 13 - o o 10 16 o o o 10 11 o o o 11 16 o o o 11 17 o o o 12 13 - o - 14 15 o o o 
LiMn2F7 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one F(13), one F(3), one F(5), one F(7), and one F(8) atom. The Li(1)-F(13) bond length is 2.12 Å. The Li(1)-F(3) bond length is 1.57 Å. The Li(1)-F(5) bond length is 1.90 Å. The Li(1)-F(7) bond length is 1.66 Å. The Li(1)-F(8) bond length is 1.81 Å. In the second Li site, Li(2) is bonded in a single-bond geometry to one Mn(2) and one F(4) atom. The Li(2)-Mn(2) bond length is 1.87 Å. The Li(2)-F(4) bond length is 0.52 Å. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 2-coordinate geometry to one F(11), one F(12), one F(14), and one F(7) atom. The Mn(1)-F(11) bond length is 0.62 Å. The Mn(1)-F(12) bond length is 2.62 Å. The Mn(1)-F(14) bond length is 1.24 Å. The Mn(1)-F(7) bond length is 2.27 Å. In the second Mn site, Mn(2) is bonded in a 3-coordinate geometry to one Li(2), one F(10), and one F(9) atom. The Mn(2)-F(10) bond length is 1.88 Å. The Mn(2)-F(9) bond length is 2.10 Å. In the third Mn site, Mn(3) is bonded in a 3-coordinate geometry to one F(3), one F(4), and one F(9) atom. The Mn(3)-F(3) bond length is 1.88 Å. The Mn(3)-F(4) bond length is 2.10 Å. The Mn(3)-F(9) bond length is 2.08 Å. In the fourth Mn site, Mn(4) is bonded in a 2-coordinate geometry to one F(1), one F(13), one F(2), and one F(6) atom. The Mn(4)-F(1) bond length is 2.62 Å. The Mn(4)-F(13) bond length is 1.24 Å. The Mn(4)-F(2) bond length is 0.62 Å. The Mn(4)-F(6) bond length is 2.27 Å. There are fourteen inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Mn(4) and one F(10) atom. The F(1)-F(10) bond length is 1.85 Å. In the second F site, F(2) is bonded in a single-bond geometry to one Mn(4), one F(7), and one F(8) atom. The F(2)-F(7) bond length is 1.03 Å. The F(2)-F(8) bond length is 1.43 Å. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Li(1), one Mn(3), and one F(12) atom. The F(3)-F(12) bond length is 1.85 Å. In the fourth F site, F(4) is bonded in a single-bond geometry to one Li(2) and one Mn(3) atom. In the fifth F site, F(5) is bonded in a 4-coordinate geometry to one Li(1), one F(11), one F(6), and one F(8) atom. The F(5)-F(11) bond length is 1.43 Å. The F(5)-F(6) bond length is 1.29 Å. The F(5)-F(8) bond length is 1.36 Å. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Mn(4), one F(11), and one F(5) atom. The F(6)-F(11) bond length is 1.03 Å. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one F(2), and one F(8) atom. The F(7)-F(8) bond length is 1.29 Å. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to one Li(1), one F(2), one F(5), and one F(7) atom. In the ninth F site, F(9) is bonded in a bent 120 degrees geometry to one Mn(2) and one Mn(3) atom. In the tenth F site, F(10) is bonded in a single-bond geometry to one Mn(2) and one F(1) atom. In the eleventh F site, F(11) is bonded in a single-bond geometry to one Mn(1), one F(5), and one F(6) atom. In the twelfth F site, F(12) is bonded in a 2-coordinate geometry to one Mn(1) and one F(3) atom. In the thirteenth F site, F(13) is bonded in a distorted single-bond geometry to one Li(1) and one Mn(4) atom. In the fourteenth F site, F(14) is bonded in a distorted single-bond geometry to one Mn(1) atom.