The crystal structure described by MgCo6(OF)6 crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one O(4), two equivalent O(3), one F(1), and two equivalent F(2) atoms to form distorted MgO3F3 octahedra that share corners with four equivalent Co(4)O3F3 octahedra, corners with two equivalent Co(1)O3F2 trigonal bipyramids, edges with two equivalent Co(1)O3F2 trigonal bipyramids, and faces with two equivalent Co(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 31-53°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), one O(4), one F(1), and one F(4) atom to form distorted CoO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with three equivalent Co(3)O3F3 octahedra, corners with three equivalent Co(4)O3F3 octahedra,  an edgeedge with one Mg(1)O3F3 octahedra, and  an edgeedge with one Co(1)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-82°. In the second Co site, Co(2) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent F(4) atoms. In the third Co site, Co(3) is bonded to one O(4), two equivalent O(3), one F(1), and two equivalent F(2) atoms to form CoO3F3 octahedra that share corners with six equivalent Co(1)O3F2 trigonal bipyramids, edges with two equivalent Co(4)O3F3 octahedra, and faces with two equivalent Mg(1)O3F3 octahedra. In the fourth Co site, Co(4) is bonded to one O(1), one O(2), one O(3), one F(2), one F(3), and one F(4) atom to form CoO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with three equivalent Co(1)O3F2 trigonal bipyramids,  an edgeedge with one Co(3)O3F3 octahedra, and  an edgeedge with one Co(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 31-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Co(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Co(2) and two equivalent Co(4) atoms. In the third O site, O(3) is bonded to one Mg(1), one Co(1), one Co(3), and one Co(4) atom to form distorted OMgCo3 trigonal pyramids that share  a cornercorner with one O(4)MgCo3 trigonal pyramid,  a cornercorner with one F(1)MgCo3 trigonal pyramid,  an edgeedge with one O(3)MgCo3 trigonal pyramid,  an edgeedge with one O(4)MgCo3 trigonal pyramid, and  an edgeedge with one F(1)MgCo3 trigonal pyramid. In the fourth O site, O(4) is bonded to one Mg(1), one Co(3), and two equivalent Co(1) atoms to form OMgCo3 trigonal pyramids that share corners with two equivalent O(3)MgCo3 trigonal pyramids, corners with two equivalent F(1)MgCo3 trigonal pyramids,  an edgeedge with one F(1)MgCo3 trigonal pyramid, and edges with two equivalent O(3)MgCo3 trigonal pyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded to one Mg(1), one Co(3), and two equivalent Co(1) atoms to form distorted FMgCo3 trigonal pyramids that share corners with two equivalent O(3)MgCo3 trigonal pyramids, corners with two equivalent O(4)MgCo3 trigonal pyramids,  an edgeedge with one O(4)MgCo3 trigonal pyramid, and edges with two equivalent O(3)MgCo3 trigonal pyramids. In the second F site, F(2) is bonded in a T-shaped geometry to one Mg(1), one Co(3), and one Co(4) atom. In the third F site, F(3) is bonded in an L-shaped geometry to two equivalent Co(4) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Co(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCo6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.018
_cell_length_b   4.964
_cell_length_c   8.716
_cell_angle_alpha   90.007
_cell_angle_beta   90.008
_cell_angle_gamma   80.684
_symmetry_Int_Tables_number   1
_cell_volume   214.226
_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  0.448  0.981  0.170  1.0
  Co  Co1  1  0.919  0.928  0.982  1.0
  Co  Co2  1  0.919  0.928  0.359  1.0
  Co  Co3  1  0.130  0.087  0.670  1.0
  Co  Co4  1  0.543  0.465  0.170  1.0
  Co  Co5  1  0.490  0.539  0.836  1.0
  Co  Co6  1  0.490  0.539  0.505  1.0
  O  O7  1  0.207  0.835  0.837  1.0
  O  O8  1  0.207  0.835  0.504  1.0
  O  O9  1  0.328  0.364  0.670  1.0
  O  O10  1  0.648  0.684  0.014  1.0
  O  O11  1  0.648  0.684  0.327  1.0
  O  O12  1  0.806  0.147  0.170  1.0
  F  F13  1  0.188  0.733  0.170  1.0
  F  F14  1  0.357  0.278  0.324  1.0
  F  F15  1  0.357  0.278  0.017  1.0
  F  F16  1  0.682  0.722  0.670  1.0
  F  F17  1  0.809  0.236  0.828  1.0
  F  F18  1  0.809  0.236  0.513  1.0
[/CIF]
.
The crystal structure described by MgCo6(OF)6 crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one O(4), two equivalent O(3), one F(1), and two equivalent F(2) atoms to form distorted MgO3F3 octahedra that share corners with four equivalent Co(4)O3F3 octahedra, corners with two equivalent Co(1)O3F2 trigonal bipyramids, edges with two equivalent Co(1)O3F2 trigonal bipyramids, and faces with two equivalent Co(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 31-53°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), one O(4), one F(1), and one F(4) atom to form distorted CoO3F2 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F3 octahedra, corners with three equivalent Co(3)O3F3 octahedra, corners with three equivalent Co(4)O3F3 octahedra,  an edgeedge with one Mg(1)O3F3 octahedra, and  an edgeedge with one Co(1)O3F2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 42-82°. In the second Co site, Co(2) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent F(4) atoms. In the third Co site, Co(3) is bonded to one O(4), two equivalent O(3), one F(1), and two equivalent F(2) atoms to form CoO3F3 octahedra that share corners with six equivalent Co(1)O3F2 trigonal bipyramids, edges with two equivalent Co(4)O3F3 octahedra, and faces with two equivalent Mg(1)O3F3 octahedra. In the fourth Co site, Co(4) is bonded to one O(1), one O(2), one O(3), one F(2), one F(3), and one F(4) atom to form CoO3F3 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with three equivalent Co(1)O3F2 trigonal bipyramids,  an edgeedge with one Co(3)O3F3 octahedra, and  an edgeedge with one Co(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 31-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Co(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Co(2) and two equivalent Co(4) atoms. In the third O site, O(3) is bonded to one Mg(1), one Co(1), one Co(3), and one Co(4) atom to form distorted OMgCo3 trigonal pyramids that share  a cornercorner with one O(4)MgCo3 trigonal pyramid,  a cornercorner with one F(1)MgCo3 trigonal pyramid,  an edgeedge with one O(3)MgCo3 trigonal pyramid,  an edgeedge with one O(4)MgCo3 trigonal pyramid, and  an edgeedge with one F(1)MgCo3 trigonal pyramid. In the fourth O site, O(4) is bonded to one Mg(1), one Co(3), and two equivalent Co(1) atoms to form OMgCo3 trigonal pyramids that share corners with two equivalent O(3)MgCo3 trigonal pyramids, corners with two equivalent F(1)MgCo3 trigonal pyramids,  an edgeedge with one F(1)MgCo3 trigonal pyramid, and edges with two equivalent O(3)MgCo3 trigonal pyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded to one Mg(1), one Co(3), and two equivalent Co(1) atoms to form distorted FMgCo3 trigonal pyramids that share corners with two equivalent O(3)MgCo3 trigonal pyramids, corners with two equivalent O(4)MgCo3 trigonal pyramids,  an edgeedge with one O(4)MgCo3 trigonal pyramid, and edges with two equivalent O(3)MgCo3 trigonal pyramids. In the second F site, F(2) is bonded in a T-shaped geometry to one Mg(1), one Co(3), and one Co(4) atom. In the third F site, F(3) is bonded in an L-shaped geometry to two equivalent Co(4) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Co(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCo6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.018
_cell_length_b   4.964
_cell_length_c   8.716
_cell_angle_alpha   90.007
_cell_angle_beta   90.008
_cell_angle_gamma   80.684
_symmetry_Int_Tables_number   1
_cell_volume   214.226
_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  0.448  0.981  0.170  1.0
  Co  Co1  1  0.919  0.928  0.982  1.0
  Co  Co2  1  0.919  0.928  0.359  1.0
  Co  Co3  1  0.130  0.087  0.670  1.0
  Co  Co4  1  0.543  0.465  0.170  1.0
  Co  Co5  1  0.490  0.539  0.836  1.0
  Co  Co6  1  0.490  0.539  0.505  1.0
  O  O7  1  0.207  0.835  0.837  1.0
  O  O8  1  0.207  0.835  0.504  1.0
  O  O9  1  0.328  0.364  0.670  1.0
  O  O10  1  0.648  0.684  0.014  1.0
  O  O11  1  0.648  0.684  0.327  1.0
  O  O12  1  0.806  0.147  0.170  1.0
  F  F13  1  0.188  0.733  0.170  1.0
  F  F14  1  0.357  0.278  0.324  1.0
  F  F15  1  0.357  0.278  0.017  1.0
  F  F16  1  0.682  0.722  0.670  1.0
  F  F17  1  0.809  0.236  0.828  1.0
  F  F18  1  0.809  0.236  0.513  1.0
[/CIF]
.