The structure described by MgFe4(OF)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(4), one F(1), and one F(3) atom to form distorted MgO3F2 square pyramids that share  a cornercorner with one Fe(4)O3F2 trigonal bipyramid, edges with two equivalent Fe(3)O3F3 octahedra, and  an edgeedge with one Fe(4)O3F2 trigonal bipyramid. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one F(3), and one F(4) atom. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one F(3), and one F(4) atom. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share edges with two equivalent Mg(1)O3F2 square pyramids and edges with two equivalent Fe(4)O3F2 trigonal bipyramids. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F2 square pyramid, edges with two equivalent Fe(3)O3F3 octahedra, and  an edgeedge with one Mg(1)O3F2 square pyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) atom to form a mixture of corner and edge-sharing OMgFe3 trigonal pyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(3), and one Fe(4) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Fe(3) and one Fe(4) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one Fe(1) and one Fe(2) atom. is represented by the CIF card [CIF]
data_MgFe4(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.306
_cell_length_b   5.374
_cell_length_c   5.948
_cell_angle_alpha   91.037
_cell_angle_beta   91.945
_cell_angle_gamma   86.672
_symmetry_Int_Tables_number   1
_cell_volume   169.189
_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
  Mg  Mg0  1  0.465  0.007  0.048  1.0
  Fe  Fe1  1  0.966  0.850  0.993  1.0
  Fe  Fe2  1  0.105  0.065  0.516  1.0
  Fe  Fe3  1  0.488  0.516  0.271  1.0
  Fe  Fe4  1  0.460  0.554  0.747  1.0
  O  O5  1  0.218  0.878  0.259  1.0
  O  O6  1  0.254  0.863  0.768  1.0
  O  O7  1  0.298  0.354  0.515  1.0
  O  O8  1  0.658  0.671  0.011  1.0
  F  F9  1  0.307  0.337  0.982  1.0
  F  F10  1  0.712  0.645  0.541  1.0
  F  F11  1  0.745  0.147  0.233  1.0
  F  F12  1  0.825  0.128  0.731  1.0
[/CIF]
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The structure described by MgFe4(OF)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(4), one F(1), and one F(3) atom to form distorted MgO3F2 square pyramids that share  a cornercorner with one Fe(4)O3F2 trigonal bipyramid, edges with two equivalent Fe(3)O3F3 octahedra, and  an edgeedge with one Fe(4)O3F2 trigonal bipyramid. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one F(3), and one F(4) atom. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one F(3), and one F(4) atom. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), one F(1), one F(2), and one F(3) atom to form FeO3F3 octahedra that share edges with two equivalent Mg(1)O3F2 square pyramids and edges with two equivalent Fe(4)O3F2 trigonal bipyramids. In the fourth Fe site, Fe(4) is bonded to one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form FeO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F2 square pyramid, edges with two equivalent Fe(3)O3F3 octahedra, and  an edgeedge with one Mg(1)O3F2 square pyramid. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), one Fe(2), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OMgFe3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Fe(2), one Fe(3), and one Fe(4) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(1), one Fe(3), and one Fe(4) atom to form a mixture of corner and edge-sharing OMgFe3 trigonal pyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(3), and one Fe(4) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Fe(3) and one Fe(4) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one Fe(1) and one Fe(2) atom. is represented by the CIF card [CIF]
data_MgFe4(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.306
_cell_length_b   5.374
_cell_length_c   5.948
_cell_angle_alpha   91.037
_cell_angle_beta   91.945
_cell_angle_gamma   86.672
_symmetry_Int_Tables_number   1
_cell_volume   169.189
_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
  Mg  Mg0  1  0.465  0.007  0.048  1.0
  Fe  Fe1  1  0.966  0.850  0.993  1.0
  Fe  Fe2  1  0.105  0.065  0.516  1.0
  Fe  Fe3  1  0.488  0.516  0.271  1.0
  Fe  Fe4  1  0.460  0.554  0.747  1.0
  O  O5  1  0.218  0.878  0.259  1.0
  O  O6  1  0.254  0.863  0.768  1.0
  O  O7  1  0.298  0.354  0.515  1.0
  O  O8  1  0.658  0.671  0.011  1.0
  F  F9  1  0.307  0.337  0.982  1.0
  F  F10  1  0.712  0.645  0.541  1.0
  F  F11  1  0.745  0.147  0.233  1.0
  F  F12  1  0.825  0.128  0.731  1.0
[/CIF]
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