data_Li3Mn3O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.91
_cell_length_c   5.99
_cell_angle_alpha   60.61
_cell_angle_beta   60.93
_cell_angle_gamma   62.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mn3O5F3
_chemical_formula_sum   'Li3 Mn3 O5 F3'
_cell_volume   150.19
_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  0.81  0.13  0.02  1.0
  Li  Li1  1  0.71  0.49  0.63  1.0
  Li  Li2  1  0.82  0.67  0.24  1.0
  Mn  Mn3  1  0.82  0.8  0.04  1.0
  Mn  Mn4  1  0.14  0.33  0.0  1.0
  Mn  Mn5  1  0.23  0.42  0.07  1.0
  O  O6  1  0.09  0.76  0.98  1.0
  O  O7  1  0.59  0.74  0.1  1.0
  O  O8  1  0.57  0.35  0.08  1.0
  O  O9  1  0.72  0.47  0.04  1.0
  O  O10  1  0.69  0.11  0.04  1.0
  F  F11  1  0.29  0.65  0.76  1.0
  F  F12  1  0.95  0.18  0.39  1.0
  F  F13  1  0.16  0.13  0.2  1.0

data_Li3Mn3O5F3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.82
_cell_length_b   5.91
_cell_length_c   5.99
_cell_angle_alpha   60.61
_cell_angle_beta   60.93
_cell_angle_gamma   62.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mn3O5F3
_chemical_formula_sum   'Li3 Mn3 O5 F3'
_cell_volume   150.19
_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  0.71  0.49  0.63  1.0
  Li  Li1  1  0.81  0.13  0.02  1.0
  Li  Li2  1  0.82  0.67  0.24  1.0
  Mn  Mn3  1  0.14  0.33  0.0  1.0
  Mn  Mn4  1  0.23  0.42  0.07  1.0
  Mn  Mn5  1  0.82  0.8  0.04  1.0
  O  O6  1  0.09  0.76  0.98  1.0
  O  O7  1  0.57  0.35  0.08  1.0
  O  O8  1  0.59  0.74  0.1  1.0
  O  O9  1  0.69  0.11  0.04  1.0
  O  O10  1  0.72  0.47  0.04  1.0
  F  F11  1  0.16  0.13  0.2  1.0
  F  F12  1  0.29  0.65  0.76  1.0
  F  F13  1  0.95  0.18  0.39  1.0

Li Li Li Mn Mn Mn O O O O O F F F
Li3Mn3O5F3 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a single-bond geometry to one O(1), one O(3), one O(4), and one O(5) atom. The Li(1)-O(1) bond length is 2.07 Å. The Li(1)-O(3) bond length is 1.45 Å. The Li(1)-O(4) bond length is 1.89 Å. The Li(1)-O(5) bond length is 0.73 Å. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one O(3), one O(4), one F(1), and one F(2) atom. The Li(2)-O(3) bond length is 2.17 Å. The Li(2)-O(4) bond length is 2.40 Å. The Li(2)-F(1) bond length is 2.02 Å. The Li(2)-F(2) bond length is 2.40 Å. In the third Li site, Li(3) is bonded in a distorted single-bond geometry to one Mn(1), one O(1), and one F(2) atom. The Li(3)-Mn(1) bond length is 1.06 Å. The Li(3)-O(1) bond length is 1.67 Å. The Li(3)-F(2) bond length is 2.41 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to one Li(3), one O(1), one O(2), and one O(5) atom. The Mn(1)-O(1) bond length is 1.36 Å. The Mn(1)-O(2) bond length is 1.40 Å. The Mn(1)-O(5) bond length is 1.61 Å. In the second Mn site, Mn(2) is bonded in a distorted single-bond geometry to one Mn(3), one O(4), one F(1), one F(2), and one F(3) atom. The Mn(2)-Mn(3) bond length is 1.12 Å. The Mn(2)-O(4) bond length is 2.17 Å. The Mn(2)-F(1) bond length is 2.00 Å. The Mn(2)-F(2) bond length is 1.94 Å. The Mn(2)-F(3) bond length is 1.22 Å. In the third Mn site, Mn(3) is bonded in a 5-coordinate geometry to one Mn(2), one O(1), one O(3), one F(1), one F(2), and one F(3) atom. The Mn(3)-O(1) bond length is 1.71 Å. The Mn(3)-O(3) bond length is 1.85 Å. The Mn(3)-F(1) bond length is 1.64 Å. The Mn(3)-F(2) bond length is 2.17 Å. The Mn(3)-F(3) bond length is 1.64 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Mn(1), one Mn(3), and one F(1) atom. The O(1)-F(1) bond length is 1.46 Å. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Mn(1) and one O(4) atom. The O(2)-O(4) bond length is 1.59 Å. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Mn(3), one O(4), and one O(5) atom. The O(3)-O(4) bond length is 1.21 Å. The O(3)-O(5) bond length is 1.36 Å. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Mn(2), one O(2), and one O(3) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Li(1), one Mn(1), and one O(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(2), one Mn(2), one Mn(3), and one O(1) atom. In the second F site, F(2) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Mn(2), one Mn(3), and one F(3) atom. The F(2)-F(3) bond length is 1.22 Å. In the third F site, F(3) is bonded in a distorted single-bond geometry to one Mn(2), one Mn(3), and one F(2) atom.