data_Li4Mn3F10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.99
_cell_length_b   9.99
_cell_length_c   5.21
_cell_angle_alpha   95.82
_cell_angle_beta   95.82
_cell_angle_gamma   111.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn3F10
_chemical_formula_sum   'Li8 Mn6 F20'
_cell_volume   477.02
_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  0.9  0.98  0.66  1.0
  Li  Li1  1  0.43  0.02  0.23  1.0
  Li  Li2  1  0.4  0.54  0.28  1.0
  Li  Li3  1  0.4  0.27  0.28  1.0
  Li  Li4  1  0.93  0.73  0.85  1.0
  Li  Li5  1  0.93  0.46  0.85  1.0
  Li  Li6  1  0.9  0.98  0.9  1.0
  Li  Li7  1  0.43  0.02  0.47  1.0
  Mn  Mn8  1  0.58  0.72  0.76  1.0
  Mn  Mn9  1  0.11  0.28  0.33  1.0
  Mn  Mn10  1  0.4  0.65  0.28  1.0
  Mn  Mn11  1  0.93  0.35  0.85  1.0
  Mn  Mn12  1  0.22  0.72  0.8  1.0
  Mn  Mn13  1  0.75  0.28  0.37  1.0
  F  F14  1  0.04  0.94  0.81  1.0
  F  F15  1  0.57  0.06  0.37  1.0
  F  F16  1  0.31  0.82  0.96  1.0
  F  F17  1  0.84  0.18  0.53  1.0
  F  F18  1  0.57  0.44  0.25  1.0
  F  F19  1  0.1  0.56  0.81  1.0
  F  F20  1  0.09  0.56  0.07  1.0
  F  F21  1  0.56  0.44  0.51  1.0
  F  F22  1  0.88  0.16  0.02  1.0
  F  F23  1  0.41  0.84  0.59  1.0
  F  F24  1  0.92  0.16  0.54  1.0
  F  F25  1  0.45  0.84  0.11  1.0
  F  F26  1  0.77  0.56  0.62  1.0
  F  F27  1  0.24  0.44  0.06  1.0
  F  F28  1  0.23  0.44  0.32  1.0
  F  F29  1  0.76  0.56  0.88  1.0
  F  F30  1  0.49  0.82  0.6  1.0
  F  F31  1  0.02  0.18  0.17  1.0
  F  F32  1  0.76  0.94  0.76  1.0
  F  F33  1  0.29  0.06  0.32  1.0

data_Li4Mn3F10
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.21
_cell_length_b   9.99
_cell_length_c   9.99
_cell_angle_alpha   111.36
_cell_angle_beta   95.82
_cell_angle_gamma   95.82
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Li4Mn3F10
_chemical_formula_sum   'Li8 Mn6 F20'
_cell_volume   477.02
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.16  0.26  0.02  1.0
  Li  Li1  2  0.22  0.23  0.27  1.0
  Li  Li2  2  0.22  0.23  0.54  1.0
  Li  Li3  2  0.4  0.27  0.02  1.0
  Mn  Mn4  2  0.22  0.23  0.65  1.0
  Mn  Mn5  2  0.26  0.95  0.28  1.0
  Mn  Mn6  2  0.3  0.58  0.28  1.0
  F  F7  2  0.01  0.92  0.56  1.0
  F  F8  2  0.04  0.28  0.84  1.0
  F  F9  2  0.1  0.85  0.18  1.0
  F  F10  2  0.18  0.41  0.44  1.0
  F  F11  2  0.25  0.06  0.44  1.0
  F  F12  2  0.26  0.12  0.06  1.0
  F  F13  2  0.31  0.41  0.06  1.0
  F  F14  2  0.44  0.39  0.44  1.0
  F  F15  2  0.46  0.68  0.18  1.0
  F  F16  2  0.48  0.75  0.16  1.0

Li Li Li Li Li Li Li Li Mn Mn Mn Mn Mn Mn F F 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 Mn Mn Mn Mn Mn Mn F F F F F F F F F F F F F F F F F F F F 0 32 o o o 0 6 o o o 0 14 + o o 1 15 o o o 1 7 o o o 1 33 o o o 2 10 o o o 2 28 o o o 3 33 o o o 3 18 o o o 3 21 o o o 4 26 o o o 4 29 o o o 4 14 + o o 5 11 o o o 5 19 + o o 6 32 o o o 6 14 + o o 7 15 o o o 7 33 o o o 8 30 o o o 9 31 o o o 9 28 o o o 12 16 o o o 12 19 o o o 13 17 o o o 16 25 o o + 17 24 o o o 18 21 o o o 19 20 o o + 22 31 + o o 23 30 o o o 26 29 o o o 27 28 o o o 
Li4Mn3F10 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one Li(2), one F(1), one F(10), and one F(2) atom. The Li(1)-Li(2) bond length is 1.23 Å. The Li(1)-F(1) bond length is 1.71 Å. The Li(1)-F(10) bond length is 1.92 Å. The Li(1)-F(2) bond length is 1.47 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one Li(1), one F(1), one F(2), one F(3), and one F(9) atom. The Li(2)-F(1) bond length is 1.68 Å. The Li(2)-F(2) bond length is 1.44 Å. The Li(2)-F(3) bond length is 2.14 Å. The Li(2)-F(9) bond length is 1.92 Å. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one Mn(3), one F(5), one F(6), one F(7), and one F(8) atom. The Li(3)-Mn(3) bond length is 1.05 Å. The Li(3)-F(5) bond length is 2.28 Å. The Li(3)-F(6) bond length is 1.68 Å. The Li(3)-F(7) bond length is 1.78 Å. The Li(3)-F(8) bond length is 2.45 Å. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one F(1), one F(5), and one F(8) atom. The Li(4)-F(1) bond length is 2.07 Å. The Li(4)-F(5) bond length is 1.97 Å. The Li(4)-F(8) bond length is 2.00 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 2-coordinate geometry to one F(2) and one F(4) atom. The Mn(1)-F(2) bond length is 2.28 Å. The Mn(1)-F(4) bond length is 1.86 Å. In the second Mn site, Mn(2) is bonded in a 2-coordinate geometry to one F(10), one F(3), and one F(6) atom. The Mn(2)-F(10) bond length is 2.36 Å. The Mn(2)-F(3) bond length is 1.29 Å. The Mn(2)-F(6) bond length is 1.61 Å. In the third Mn site, Mn(3) is bonded in a 3-coordinate geometry to one Li(3), one F(10), one F(4), and one F(9) atom. The Mn(3)-F(10) bond length is 2.35 Å. The Mn(3)-F(4) bond length is 2.17 Å. The Mn(3)-F(9) bond length is 2.16 Å. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Li(1), one Li(2), and one Li(4) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one Mn(1) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to one Li(2), one Mn(2), and one F(9) atom. The F(3)-F(9) bond length is 1.42 Å. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(3), and one F(10) atom. The F(4)-F(10) bond length is 0.81 Å. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Li(3), one Li(4), and one F(8) atom. The F(5)-F(8) bond length is 1.39 Å. In the sixth F site, F(6) is bonded in a 2-coordinate geometry to one Li(3), one Mn(2), and one F(7) atom. The F(6)-F(7) bond length is 1.39 Å. In the seventh F site, F(7) is bonded in a 2-coordinate geometry to one Li(3) and one F(6) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Li(3), one Li(4), and one F(5) atom. In the ninth F site, F(9) is bonded in a 3-coordinate geometry to one Li(2), one Mn(3), and one F(3) atom. In the tenth F site, F(10) is bonded in a 4-coordinate geometry to one Li(1), one Mn(2), one Mn(3), and one F(4) atom.