data_Mn3(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   5.93
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   118.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3(OF)2
_chemical_formula_sum   'Mn6 O4 F4'
_cell_volume   189.76
_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  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.9  0.35  0.03  1.0
  Mn  Mn2  1  0.49  0.58  0.16  1.0
  Mn  Mn3  1  0.61  0.97  0.6  1.0
  Mn  Mn4  1  0.1  0.39  0.76  1.0
  Mn  Mn5  1  0.28  0.54  0.44  1.0
  O  O6  1  0.48  0.25  0.0  1.0
  O  O7  1  0.52  0.21  0.79  1.0
  O  O8  1  0.87  0.72  0.4  1.0
  O  O9  1  0.91  0.68  0.19  1.0
  F  F10  1  0.19  0.87  0.7  1.0
  F  F11  1  0.58  0.03  0.1  1.0
  F  F12  1  0.81  0.9  0.1  1.0
  F  F13  1  0.2  0.06  0.5  1.0

data_Mn3(OF)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.89
_cell_length_b   5.93
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   118.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3(OF)2
_chemical_formula_sum   'Mn6 O4 F4'
_cell_volume   189.76
_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  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.24  0.61  0.9  1.0
  Mn  Mn2  1  0.4  0.03  0.39  1.0
  Mn  Mn3  1  0.56  0.46  0.72  1.0
  Mn  Mn4  1  0.84  0.42  0.51  1.0
  Mn  Mn5  1  0.97  0.65  0.1  1.0
  O  O6  1  0.21  0.79  0.48  1.0
  O  O7  1  0.6  0.28  0.13  1.0
  O  O8  1  0.81  0.32  0.09  1.0
  O  O9  1  1.0  0.75  0.52  1.0
  F  F10  1  0.3  0.13  0.81  1.0
  F  F11  1  0.5  0.94  0.8  1.0
  F  F12  1  0.9  0.97  0.42  1.0
  F  F13  1  0.9  0.1  0.19  1.0

Mn Mn Mn Mn Mn Mn O O O O F F F F
Mn Mn Mn Mn Mn Mn O O O O F F F F 0 12 - - o 0 1 - o o 0 3 - - - 0 4 o o - 1 7 o o - 1 6 o o o 1 4 + o - 1 5 + o o 1 9 o o o 2 6 o o o 2 4 o o - 2 5 o o o 2 9 o o o 2 8 o o o 3 13 o + o 3 7 o + o 3 8 o o o 3 12 o o + 4 8 - o o 4 13 o o o 4 7 o o o 4 6 o o + 4 10 o o o 4 5 o o o 5 13 o o o 5 9 - o o 5 10 o o o 5 8 - o o 5 7 o o o 6 7 o o - 6 11 o o o 8 9 o o o 9 12 o o o 10 13 o + o 11 12 o - o 
Mn3(OF)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 single-bond geometry to one F(1), one F(3), and one F(4) atom. The Mn(1)-F(1) bond length is 2.68 Å. The Mn(1)-F(3) bond length is 1.61 Å. The Mn(1)-F(4) bond length is 2.62 Å. In the second Mn site, Mn(2) is bonded in a distorted bent 120 degrees geometry to one O(1), one O(2), and one O(4) atom. The Mn(2)-O(1) bond length is 2.57 Å. The Mn(2)-O(2) bond length is 2.22 Å. The Mn(2)-O(4) bond length is 2.16 Å. In the third Mn site, Mn(3) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(3) atom. The Mn(3)-O(1) bond length is 2.16 Å. The Mn(3)-O(3) bond length is 2.22 Å. In the fourth Mn site, Mn(4) is bonded in a 4-coordinate geometry to one O(2), one O(3), one F(3), and one F(4) atom. The Mn(4)-O(2) bond length is 2.09 Å. The Mn(4)-O(3) bond length is 2.74 Å. The Mn(4)-F(3) bond length is 2.62 Å. The Mn(4)-F(4) bond length is 2.41 Å. In the fifth Mn site, Mn(5) is bonded in a 3-coordinate geometry to one O(1), one O(3), and one F(4) atom. The Mn(5)-O(1) bond length is 2.22 Å. The Mn(5)-O(3) bond length is 2.74 Å. The Mn(5)-F(4) bond length is 2.68 Å. In the sixth Mn site, Mn(6) is bonded in a 1-coordinate geometry to one O(2), one O(4), and one F(1) atom. The Mn(6)-O(2) bond length is 2.74 Å. The Mn(6)-O(4) bond length is 2.22 Å. The Mn(6)-F(1) bond length is 2.68 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mn(2), one Mn(3), one Mn(5), one O(2), and one F(2) atom. The O(1)-O(2) bond length is 1.41 Å. The O(1)-F(2) bond length is 1.43 Å. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mn(2), one Mn(4), one Mn(6), and one O(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mn(3), one Mn(4), one Mn(5), and one O(4) atom. The O(3)-O(4) bond length is 1.41 Å. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Mn(2), one Mn(6), one O(3), and one F(3) atom. The O(4)-F(3) bond length is 1.43 Å. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(6), and one F(4) atom. The F(1)-F(4) bond length is 1.66 Å. In the second F site, F(2) is bonded in a distorted single-bond geometry to one O(1) atom. In the third F site, F(3) is bonded in a distorted water-like geometry to one Mn(1), one Mn(4), and one O(4) atom. In the fourth F site, F(4) is bonded in a distorted trigonal pyramidal geometry to one Mn(1), one Mn(4), one Mn(5), and one F(1) atom.