data_Mn5O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   5.93
_cell_angle_alpha   63.13
_cell_angle_beta   63.13
_cell_angle_gamma   63.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5O7F
_chemical_formula_sum   'Mn5 O7 F1'
_cell_volume   157.34
_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
  Mn  Mn0  1  0.0  0.19  0.63  1.0
  Mn  Mn1  1  0.0  0.0  0.36  1.0
  Mn  Mn2  1  0.0  0.0  0.97  1.0
  Mn  Mn3  1  0.57  0.9  0.63  1.0
  Mn  Mn4  1  0.43  0.9  0.63  1.0
  O  O5  1  0.3  0.25  0.59  1.0
  O  O6  1  0.0  0.45  0.05  1.0
  O  O7  1  0.7  0.25  0.59  1.0
  O  O8  1  0.34  0.78  0.05  1.0
  O  O9  1  0.0  0.0  0.78  1.0
  O  O10  1  0.66  0.78  0.05  1.0
  O  O11  1  0.0  0.5  0.59  1.0
  F  F12  1  0.0  0.0  0.89  1.0

data_Mn5O7F
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   5.93
_cell_angle_alpha   63.13
_cell_angle_beta   63.13
_cell_angle_gamma   63.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn5O7F
_chemical_formula_sum   'Mn5 O7 F1'
_cell_volume   157.34
_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
  Mn  Mn0  1  0.0  0.0  0.03  1.0
  Mn  Mn1  1  0.0  0.0  0.64  1.0
  Mn  Mn2  1  0.1  0.43  0.37  1.0
  Mn  Mn3  1  0.1  0.57  0.37  1.0
  Mn  Mn4  1  0.81  -0.0  0.37  1.0
  O  O5  1  0.0  0.0  0.22  1.0
  O  O6  1  0.22  0.34  0.95  1.0
  O  O7  1  0.22  0.66  0.95  1.0
  O  O8  1  0.5  -0.0  0.41  1.0
  O  O9  1  0.55  -0.0  0.95  1.0
  O  O10  1  0.75  0.3  0.41  1.0
  O  O11  1  0.75  0.7  0.41  1.0
  F  F12  1  0.0  0.0  0.11  1.0

Mn Mn Mn Mn Mn O O O O O O O F
Mn Mn Mn Mn Mn O O O O O O O F 0 9 o o o 0 1 o o o 0 5 o o o 0 7 - o o 0 11 o o o 1 11 o - o 1 3 - - o 1 7 - o o 1 8 o - o 1 6 o o o 1 12 o o - 1 2 o o - 1 9 o o o 2 12 o o o 2 8 o - + 3 4 o o o 3 5 o + o 3 8 o o + 4 5 o + o 4 8 o o + 5 11 o o o 6 10 - o o 6 11 o o - 7 9 + o o 8 12 o + - 8 10 o o o 9 12 o o o 
Mn5O7F crystallizes in the triclinic P1 space group. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted single-bond geometry to one O(1), one O(3), one O(5), and one O(7) atom. The Mn(1)-O(1) bond length is 1.85 Å. The Mn(1)-O(3) bond length is 1.71 Å. The Mn(1)-O(5) bond length is 1.09 Å. The Mn(1)-O(7) bond length is 1.72 Å. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and one O(7) atom. The Mn(2)-O(2) bond length is 2.45 Å. The Mn(2)-O(3) bond length is 2.13 Å. The Mn(2)-O(4) bond length is 2.36 Å. The Mn(2)-O(7) bond length is 2.66 Å. In the third Mn site, Mn(3) is bonded in a single-bond geometry to one O(4), one O(6), and one F(1) atom. The Mn(3)-O(4) bond length is 1.99 Å. The Mn(3)-O(6) bond length is 2.67 Å. The Mn(3)-F(1) bond length is 0.48 Å. In the fourth Mn site, Mn(4) is bonded in a 6-coordinate geometry to one Mn(5), one O(1), one O(3), one O(4), one O(6), and one O(7) atom. The Mn(4)-Mn(5) bond length is 0.79 Å. The Mn(4)-O(1) bond length is 1.95 Å. The Mn(4)-O(3) bond length is 2.44 Å. The Mn(4)-O(4) bond length is 2.20 Å. The Mn(4)-O(6) bond length is 2.52 Å. The Mn(4)-O(7) bond length is 2.62 Å. In the fifth Mn site, Mn(5) is bonded in a 4-coordinate geometry to one Mn(4), one O(1), one O(4), and one O(5) atom. The Mn(5)-O(1) bond length is 1.79 Å. The Mn(5)-O(4) bond length is 2.15 Å. The Mn(5)-O(5) bond length is 2.19 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Mn(1), one Mn(4), and one Mn(5) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Mn(2) and one O(6) atom. The O(2)-O(6) bond length is 2.08 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Mn(2), one Mn(3), one Mn(4), one Mn(5), and one O(6) atom. The O(4)-O(6) bond length is 1.86 Å. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(1), one Mn(5), and one F(1) atom. The O(5)-F(1) bond length is 0.64 Å. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mn(3), one Mn(4), one O(2), and one O(4) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Mn(1), one Mn(2), and one Mn(4) atom. F(1) is bonded in a linear geometry to one Mn(3) and one O(5) atom.