data_Mn4O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   10.99
_cell_length_c   4.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4O7F
_chemical_formula_sum   'Mn8 O14 F2'
_cell_volume   244.91
_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  0.03  0.3  0.56  1.0
  Mn  Mn1  1  0.42  0.09  0.02  1.0
  Mn  Mn2  1  0.06  0.59  0.96  1.0
  Mn  Mn3  1  0.44  0.8  0.42  1.0
  Mn  Mn4  1  0.33  0.99  0.03  1.0
  Mn  Mn5  1  0.22  0.04  0.48  1.0
  Mn  Mn6  1  0.15  0.49  0.95  1.0
  Mn  Mn7  1  0.25  0.55  0.5  1.0
  O  O8  1  0.43  0.38  0.33  1.0
  O  O9  1  0.44  0.88  0.37  1.0
  O  O10  1  0.45  0.62  0.82  1.0
  O  O11  1  0.23  0.82  0.86  1.0
  O  O12  1  0.25  0.63  0.36  1.0
  O  O13  1  0.31  0.37  0.87  1.0
  O  O14  1  0.32  0.15  0.34  1.0
  O  O15  1  0.17  0.86  0.11  1.0
  O  O16  1  0.16  0.64  0.64  1.0
  O  O17  1  0.25  0.33  0.11  1.0
  O  O18  1  0.22  0.14  0.62  1.0
  O  O19  1  0.03  0.37  0.61  1.0
  O  O20  1  0.02  0.12  0.16  1.0
  O  O21  1  0.05  0.89  0.65  1.0
  F  F22  1  0.38  0.15  0.86  1.0
  F  F23  1  0.1  0.66  0.12  1.0

data_Mn4O7F
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.48
_cell_length_b   4.98
_cell_length_c   10.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4O7F
_chemical_formula_sum   'Mn8 O14 F2'
_cell_volume   244.91
_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  0.56  0.58  0.2  1.0
  Mn  Mn1  1  0.58  0.98  0.91  1.0
  Mn  Mn2  1  0.67  0.97  0.01  1.0
  Mn  Mn3  1  0.75  0.5  0.45  1.0
  Mn  Mn4  1  0.78  0.52  0.96  1.0
  Mn  Mn5  1  0.85  0.05  0.51  1.0
  Mn  Mn6  1  0.94  0.04  0.41  1.0
  Mn  Mn7  1  0.97  0.44  0.7  1.0
  O  O8  1  0.55  0.18  0.38  1.0
  O  O9  1  0.56  0.63  0.12  1.0
  O  O10  1  0.57  0.67  0.62  1.0
  O  O11  1  0.68  0.66  0.85  1.0
  O  O12  1  0.69  0.13  0.63  1.0
  O  O13  1  0.75  0.64  0.37  1.0
  O  O14  1  0.75  0.89  0.67  1.0
  O  O15  1  0.77  0.14  0.18  1.0
  O  O16  1  0.78  0.38  0.86  1.0
  O  O17  1  0.83  0.89  0.14  1.0
  O  O18  1  0.84  0.36  0.36  1.0
  O  O19  1  0.95  0.35  0.11  1.0
  O  O20  1  0.97  0.39  0.63  1.0
  O  O21  1  0.98  0.84  0.88  1.0
  F  F22  1  0.62  0.14  0.85  1.0
  F  F23  1  0.9  0.88  0.34  1.0

Mn Mn Mn Mn Mn Mn Mn Mn O O O O O O O O O O O O O O F F
Mn4O7F crystallizes in the triclinic P1 space group. There are eight inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted single-bond geometry to one O(1), one O(10), one O(11), and one O(12) atom. The Mn(1)-O(1) bond length is 2.28 Å. The Mn(1)-O(10) bond length is 2.43 Å. The Mn(1)-O(11) bond length is 1.97 Å. The Mn(1)-O(12) bond length is 0.84 Å. In the second Mn site, Mn(2) is bonded in a distorted single-bond geometry to one O(7), two equivalent O(13), and one F(1) atom. The Mn(2)-O(7) bond length is 1.77 Å. There is one shorter (1.91 Å) and one longer (2.83 Å) Mn(2)-O(13) bond length. The Mn(2)-F(1) bond length is 1.08 Å. In the third Mn site, Mn(3) is bonded in a distorted single-bond geometry to one O(9), two equivalent O(3), and one F(2) atom. The Mn(3)-O(9) bond length is 1.72 Å. There is one shorter (1.91 Å) and one longer (2.83 Å) Mn(3)-O(3) bond length. The Mn(3)-F(2) bond length is 1.08 Å. In the fourth Mn site, Mn(4) is bonded in a single-bond geometry to one O(14), one O(2), one O(4), and one O(5) atom. The Mn(4)-O(14) bond length is 2.28 Å. The Mn(4)-O(2) bond length is 0.84 Å. The Mn(4)-O(4) bond length is 2.42 Å. The Mn(4)-O(5) bond length is 2.09 Å. In the fifth Mn site, Mn(5) is bonded in a distorted single-bond geometry to one O(13), one O(14), one O(4), and one O(8) atom. The Mn(5)-O(13) bond length is 2.03 Å. The Mn(5)-O(14) bond length is 2.54 Å. The Mn(5)-O(4) bond length is 2.07 Å. The Mn(5)-O(8) bond length is 1.68 Å. In the sixth Mn site, Mn(6) is bonded in a 5-coordinate geometry to one O(11), one O(13), one O(14), one O(2), and one O(7) atom. The Mn(6)-O(11) bond length is 1.27 Å. The Mn(6)-O(13) bond length is 2.02 Å. The Mn(6)-O(14) bond length is 2.03 Å. The Mn(6)-O(2) bond length is 2.13 Å. The Mn(6)-O(7) bond length is 1.42 Å. In the seventh Mn site, Mn(7) is bonded in a distorted single-bond geometry to one O(1), one O(10), one O(3), and one O(6) atom. The Mn(7)-O(1) bond length is 2.54 Å. The Mn(7)-O(10) bond length is 1.96 Å. The Mn(7)-O(3) bond length is 2.11 Å. The Mn(7)-O(6) bond length is 1.57 Å. In the eighth Mn site, Mn(8) is bonded in a 2-coordinate geometry to one O(1), one O(3), one O(5), and one O(9) atom. The Mn(8)-O(1) bond length is 2.14 Å. The Mn(8)-O(3) bond length is 2.02 Å. The Mn(8)-O(5) bond length is 1.16 Å. The Mn(8)-O(9) bond length is 1.32 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(7), one Mn(8), and one O(10) atom. The O(1)-O(10) bond length is 1.46 Å. In the second O site, O(2) is bonded in a single-bond geometry to one Mn(4) and one Mn(6) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Mn(7), one Mn(8), two equivalent Mn(3), and one O(9) atom. The O(3)-O(9) bond length is 1.60 Å. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Mn(4), one Mn(5), one O(14), and one O(8) atom. The O(4)-O(14) bond length is 1.52 Å. The O(4)-O(8) bond length is 1.32 Å. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(4), one Mn(8), and one F(2) atom. The O(5)-F(2) bond length is 1.43 Å. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Mn(7) and one O(10) atom. The O(6)-O(10) bond length is 1.32 Å. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Mn(2), one Mn(6), and one O(13) atom. The O(7)-O(13) bond length is 1.62 Å. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Mn(5) and one O(4) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one Mn(3), one Mn(8), and one O(3) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(7), one O(1), and one O(6) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(6), and one F(1) atom. The O(11)-F(1) bond length is 1.41 Å. In the twelfth O site, O(12) is bonded in a single-bond geometry to one Mn(1) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Mn(5), one Mn(6), two equivalent Mn(2), and one O(7) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Mn(4), one Mn(5), one Mn(6), and one O(4) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one O(11) atom. In the second F site, F(2) is bonded in a distorted bent 120 degrees geometry to one Mn(3) and one O(5) atom.