data_Mn3(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.8
_cell_length_c   7.29
_cell_angle_alpha   74.32
_cell_angle_beta   73.88
_cell_angle_gamma   73.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3(OF2)2
_chemical_formula_sum   'Mn6 O4 F8'
_cell_volume   218.89
_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
  Mn  Mn0  1  0.57  0.08  0.11  1.0
  Mn  Mn1  1  0.63  0.06  0.25  1.0
  Mn  Mn2  1  0.94  0.97  0.68  1.0
  Mn  Mn3  1  0.62  0.94  0.71  1.0
  Mn  Mn4  1  0.06  0.84  0.38  1.0
  Mn  Mn5  1  0.7  0.47  0.84  1.0
  O  O6  1  0.74  0.28  0.24  1.0
  O  O7  1  0.54  0.74  0.62  1.0
  O  O8  1  0.53  0.07  0.32  1.0
  O  O9  1  0.8  0.45  0.25  1.0
  F  F10  1  0.38  0.75  0.3  1.0
  F  F11  1  0.58  0.67  0.51  1.0
  F  F12  1  0.23  0.71  0.78  1.0
  F  F13  1  0.8  0.87  0.55  1.0
  F  F14  1  0.25  0.44  0.03  1.0
  F  F15  1  0.06  0.15  0.58  1.0
  F  F16  1  0.92  0.38  0.81  1.0
  F  F17  1  0.31  0.7  0.07  1.0

data_Mn3(OF2)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.73
_cell_length_b   5.8
_cell_length_c   7.29
_cell_angle_alpha   74.32
_cell_angle_beta   73.88
_cell_angle_gamma   73.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3(OF2)2
_chemical_formula_sum   'Mn6 O4 F8'
_cell_volume   218.89
_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
  Mn  Mn0  1  0.06  0.84  0.38  1.0
  Mn  Mn1  1  0.57  0.08  0.11  1.0
  Mn  Mn2  1  0.62  0.94  0.71  1.0
  Mn  Mn3  1  0.63  0.06  0.25  1.0
  Mn  Mn4  1  0.7  0.47  0.84  1.0
  Mn  Mn5  1  0.94  0.97  0.68  1.0
  O  O6  1  0.53  0.07  0.32  1.0
  O  O7  1  0.54  0.74  0.62  1.0
  O  O8  1  0.74  0.28  0.24  1.0
  O  O9  1  0.8  0.45  0.25  1.0
  F  F10  1  0.06  0.15  0.58  1.0
  F  F11  1  0.23  0.71  0.78  1.0
  F  F12  1  0.25  0.44  0.03  1.0
  F  F13  1  0.31  0.7  0.07  1.0
  F  F14  1  0.38  0.75  0.3  1.0
  F  F15  1  0.58  0.67  0.51  1.0
  F  F16  1  0.8  0.87  0.55  1.0
  F  F17  1  0.92  0.38  0.81  1.0

Mn Mn Mn Mn Mn Mn O O O O F F F F F F F F
Mn3(OF2)2 crystallizes in the triclinic P1 space group. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to one Mn(2), one O(3), one F(1), and one F(5) atom. The Mn(1)-Mn(2) bond length is 1.13 Å. The Mn(1)-O(3) bond length is 1.42 Å. The Mn(1)-F(1) bond length is 2.38 Å. The Mn(1)-F(5) bond length is 2.42 Å. In the second Mn site, Mn(2) is bonded in a single-bond geometry to one Mn(1), one O(1), and one O(3) atom. The Mn(2)-O(1) bond length is 1.58 Å. The Mn(2)-O(3) bond length is 0.64 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(6) atom. The Mn(3)-F(3) bond length is 2.07 Å. The Mn(3)-F(4) bond length is 1.66 Å. The Mn(3)-F(6) bond length is 1.37 Å. In the fourth Mn site, Mn(4) is bonded in a 2-coordinate geometry to one O(2) and one F(4) atom. The Mn(4)-O(2) bond length is 1.73 Å. The Mn(4)-F(4) bond length is 1.40 Å. In the fifth Mn site, Mn(5) is bonded in a distorted bent 150 degrees geometry to one F(1), one F(4), and one F(8) atom. The Mn(5)-F(1) bond length is 1.76 Å. The Mn(5)-F(4) bond length is 1.64 Å. The Mn(5)-F(8) bond length is 2.48 Å. In the sixth Mn site, Mn(6) is bonded in a distorted single-bond geometry to one O(2), one F(5), one F(7), and one F(8) atom. The Mn(6)-O(2) bond length is 2.13 Å. The Mn(6)-F(5) bond length is 2.60 Å. The Mn(6)-F(7) bond length is 1.20 Å. The Mn(6)-F(8) bond length is 2.68 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Mn(2) and one O(4) atom. The O(1)-O(4) bond length is 1.13 Å. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mn(4), one Mn(6), one F(2), one F(3), and one F(4) atom. The O(2)-F(2) bond length is 0.90 Å. The O(2)-F(3) bond length is 1.90 Å. The O(2)-F(4) bond length is 1.76 Å. In the third O site, O(3) is bonded in a single-bond geometry to one Mn(1) and one Mn(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one O(1) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to one Mn(1), one Mn(5), and one F(8) atom. The F(1)-F(8) bond length is 1.88 Å. In the second F site, F(2) is bonded in a single-bond geometry to one O(2) atom. In the third F site, F(3) is bonded in a distorted bent 120 degrees geometry to one Mn(3) and one O(2) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), one Mn(5), and one O(2) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(6), and one F(8) atom. The F(5)-F(8) bond length is 1.78 Å. In the sixth F site, F(6) is bonded in a single-bond geometry to one Mn(3) atom. In the seventh F site, F(7) is bonded in a single-bond geometry to one Mn(6) atom. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to one Mn(5), one Mn(6), one F(1), and one F(5) atom.