data_LiMn3(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.2
_cell_length_c   5.43
_cell_angle_alpha   114.2
_cell_angle_beta   93.92
_cell_angle_gamma   117.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn3(O2F)2
_chemical_formula_sum   'Li1 Mn3 O4 F2'
_cell_volume   109.48
_cell_formula_units_Z   1
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  0.93  0.06  0.44  1.0
  Mn  Mn1  1  0.47  0.73  0.62  1.0
  Mn  Mn2  1  0.33  0.74  0.33  1.0
  Mn  Mn3  1  0.86  0.23  0.28  1.0
  O  O4  1  0.66  0.88  0.38  1.0
  O  O5  1  0.84  0.54  0.25  1.0
  O  O6  1  0.72  0.64  0.37  1.0
  O  O7  1  0.25  0.21  0.52  1.0
  F  F8  1  0.61  0.24  0.96  1.0
  F  F9  1  0.74  0.14  0.27  1.0

data_LiMn3(O2F)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.08
_cell_length_b   5.2
_cell_length_c   5.43
_cell_angle_alpha   114.2
_cell_angle_beta   93.92
_cell_angle_gamma   117.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn3(O2F)2
_chemical_formula_sum   'Li1 Mn3 O4 F2'
_cell_volume   109.48
_cell_formula_units_Z   1
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  0.93  0.06  0.44  1.0
  Mn  Mn1  1  0.33  0.74  0.33  1.0
  Mn  Mn2  1  0.47  0.73  0.62  1.0
  Mn  Mn3  1  0.86  0.23  0.28  1.0
  O  O4  1  0.25  0.21  0.52  1.0
  O  O5  1  0.66  0.88  0.38  1.0
  O  O6  1  0.72  0.64  0.37  1.0
  O  O7  1  0.84  0.54  0.25  1.0
  F  F8  1  0.61  0.24  0.96  1.0
  F  F9  1  0.74  0.14  0.27  1.0

Li Mn Mn Mn O O O O F F
Li Mn Mn Mn O O O O F F 0 4 o - o 0 7 + o o 1 2 o o o 1 6 o o o 1 7 o o o 1 4 o o o 2 4 o o o 3 9 o o o 4 6 o o o 5 6 o o o 5 8 o o - 
LiMn3(O2F)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted linear geometry to one O(1), one O(3), and one O(4) atom. The Li(1)-O(1) bond length is 1.19 Å. The Li(1)-O(3) bond length is 1.76 Å. The Li(1)-O(4) bond length is 1.35 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one Mn(2), one O(1), one O(3), one O(4), and one F(1) atom. The Mn(1)-Mn(2) bond length is 1.72 Å. The Mn(1)-O(1) bond length is 1.85 Å. The Mn(1)-O(3) bond length is 1.97 Å. The Mn(1)-O(4) bond length is 2.16 Å. The Mn(1)-F(1) bond length is 2.24 Å. In the second Mn site, Mn(2) is bonded in a distorted single-bond geometry to one Mn(1), one O(1), and one O(2) atom. The Mn(2)-O(1) bond length is 1.43 Å. The Mn(2)-O(2) bond length is 2.13 Å. In the third Mn site, Mn(3) is bonded in a single-bond geometry to one O(2) and one F(2) atom. The Mn(3)-O(2) bond length is 1.76 Å. The Mn(3)-F(2) bond length is 0.57 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(1), one Mn(1), one Mn(2), and one O(3) atom. The O(1)-O(3) bond length is 1.40 Å. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mn(2), one Mn(3), one O(3), and one F(1) atom. The O(2)-O(3) bond length is 1.07 Å. The O(2)-F(1) bond length is 1.50 Å. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one O(1), and one O(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Li(1) and one Mn(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one O(2) atom. In the second F site, F(2) is bonded in a single-bond geometry to one Mn(3) atom.