The material structure described by Mn4OF6 crystallizes in the orthorhombic Cmc2_1 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to one O(1), one F(2), one F(3), two equivalent F(1), and two equivalent F(4) atoms. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(1), one F(2), two equivalent F(1), and two equivalent F(4) atoms. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to one O(1), one F(2), one F(3), one F(4), and two equivalent F(1) atoms. O(1) is bonded to one Mn(1), one Mn(2), and two equivalent Mn(3) atoms to form OMn4 tetrahedra that share corners with two equivalent F(2)Mn4 trigonal pyramids and  an edgeedge with one F(2)Mn4 trigonal pyramid. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(2), and two equivalent Mn(3) atoms. In the second F site, F(2) is bonded to one Mn(1), one Mn(2), and two equivalent Mn(3) atoms to form distorted FMn4 trigonal pyramids that share corners with two equivalent O(1)Mn4 tetrahedra and  an edgeedge with one O(1)Mn4 tetrahedra. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Mn(1) and two equivalent Mn(3) atoms. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Mn(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn4OF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.604
_cell_length_b   7.440
_cell_length_c   7.448
_cell_angle_alpha   59.967
_cell_angle_beta   90.000
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   268.858
_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  0.982  0.333  0.333  1.0
  Mn  Mn1  1  0.502  0.632  0.184  1.0
  Mn  Mn2  1  0.002  0.815  0.815  1.0
  Mn  Mn3  1  0.002  0.815  0.369  1.0
  Mn  Mn4  1  0.482  0.667  0.667  1.0
  Mn  Mn5  1  0.502  0.185  0.631  1.0
  Mn  Mn6  1  0.502  0.185  0.185  1.0
  Mn  Mn7  1  0.002  0.368  0.816  1.0
  O  O8  1  0.629  0.333  0.333  1.0
  O  O9  1  0.129  0.667  0.667  1.0
  F  F10  1  0.893  0.130  0.740  1.0
  F  F11  1  0.893  0.130  0.131  1.0
  F  F12  1  0.392  0.261  0.870  1.0
  F  F13  1  0.892  0.739  0.130  1.0
  F  F14  1  0.393  0.870  0.869  1.0
  F  F15  1  0.393  0.870  0.260  1.0
  F  F16  1  0.227  0.083  0.458  1.0
  F  F17  1  0.226  0.458  0.458  1.0
  F  F18  1  0.226  0.458  0.083  1.0
  F  F19  1  0.726  0.542  0.917  1.0
  F  F20  1  0.726  0.542  0.542  1.0
  F  F21  1  0.727  0.917  0.542  1.0
[/CIF]
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The material structure described by Mn4OF6 crystallizes in the orthorhombic Cmc2_1 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to one O(1), one F(2), one F(3), two equivalent F(1), and two equivalent F(4) atoms. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(1), one F(2), two equivalent F(1), and two equivalent F(4) atoms. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to one O(1), one F(2), one F(3), one F(4), and two equivalent F(1) atoms. O(1) is bonded to one Mn(1), one Mn(2), and two equivalent Mn(3) atoms to form OMn4 tetrahedra that share corners with two equivalent F(2)Mn4 trigonal pyramids and  an edgeedge with one F(2)Mn4 trigonal pyramid. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(2), and two equivalent Mn(3) atoms. In the second F site, F(2) is bonded to one Mn(1), one Mn(2), and two equivalent Mn(3) atoms to form distorted FMn4 trigonal pyramids that share corners with two equivalent O(1)Mn4 tetrahedra and  an edgeedge with one O(1)Mn4 tetrahedra. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Mn(1) and two equivalent Mn(3) atoms. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Mn(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn4OF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.604
_cell_length_b   7.440
_cell_length_c   7.448
_cell_angle_alpha   59.967
_cell_angle_beta   90.000
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   268.858
_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  0.982  0.333  0.333  1.0
  Mn  Mn1  1  0.502  0.632  0.184  1.0
  Mn  Mn2  1  0.002  0.815  0.815  1.0
  Mn  Mn3  1  0.002  0.815  0.369  1.0
  Mn  Mn4  1  0.482  0.667  0.667  1.0
  Mn  Mn5  1  0.502  0.185  0.631  1.0
  Mn  Mn6  1  0.502  0.185  0.185  1.0
  Mn  Mn7  1  0.002  0.368  0.816  1.0
  O  O8  1  0.629  0.333  0.333  1.0
  O  O9  1  0.129  0.667  0.667  1.0
  F  F10  1  0.893  0.130  0.740  1.0
  F  F11  1  0.893  0.130  0.131  1.0
  F  F12  1  0.392  0.261  0.870  1.0
  F  F13  1  0.892  0.739  0.130  1.0
  F  F14  1  0.393  0.870  0.869  1.0
  F  F15  1  0.393  0.870  0.260  1.0
  F  F16  1  0.227  0.083  0.458  1.0
  F  F17  1  0.226  0.458  0.458  1.0
  F  F18  1  0.226  0.458  0.083  1.0
  F  F19  1  0.726  0.542  0.917  1.0
  F  F20  1  0.726  0.542  0.542  1.0
  F  F21  1  0.727  0.917  0.542  1.0
[/CIF]
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