The compound described by MgCo6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one O(4), one F(3), one F(4), and one F(5) atom to form distorted MgO3F3 octahedra that share corners with two equivalent Co(6)O3F2 trigonal bipyramids, edges with two equivalent Co(1)O3F3 octahedra, and edges with two equivalent Co(3)O3F3 octahedra. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(4), one O(6), one F(1), one F(3), and one F(5) atom to form CoO3F3 octahedra that share  an edgeedge with one Co(2)O3F3 octahedra,  an edgeedge with one Co(3)O3F3 octahedra, and edges with two equivalent Mg(1)O3F3 octahedra. In the second Co site, Co(2) is bonded to one O(2), one O(5), one O(6), one F(1), one F(2), and one F(6) atom to form CoO3F3 octahedra that share corners with three equivalent Co(6)O3F2 trigonal bipyramids,  an edgeedge with one Co(1)O3F3 octahedra, and  an edgeedge with one Co(3)O3F3 octahedra. In the third Co site, Co(3) is bonded to one O(1), one O(2), one O(3), one F(4), one F(5), and one F(6) atom to form CoO3F3 octahedra that share corners with three equivalent Co(6)O3F2 trigonal bipyramids,  an edgeedge with one Co(1)O3F3 octahedra,  an edgeedge with one Co(2)O3F3 octahedra, and edges with two equivalent Mg(1)O3F3 octahedra. In the fourth Co site, Co(4) is bonded in a 5-coordinate geometry to one O(4), one O(5), one O(6), one F(2), and one F(3) atom. In the fifth Co site, Co(5) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), one F(3), one F(4), and one F(5) atom. In the sixth Co site, Co(6) is bonded to one O(2), one O(3), one O(5), one F(2), and one F(4) atom to form CoO3F2 trigonal bipyramids that share corners with two equivalent Mg(1)O3F3 octahedra, corners with three equivalent Co(2)O3F3 octahedra, and corners with three equivalent Co(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 37-64°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Co(1), one Co(3), and one Co(5) atom to form OMgCo3 trigonal pyramids that share  a cornercorner with one F(3)MgCo3 trigonal pyramid and  an edgeedge with one F(3)MgCo3 trigonal pyramid. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(3), and one Co(6) atom. In the third O site, O(3) is bonded in a see-saw-like geometry to one Mg(1), one Co(3), one Co(5), and one Co(6) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Co(1), one Co(4), and one Co(5) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Co(2), one Co(4), and one Co(6) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one Co(4) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Co(1) and one Co(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(4), and one Co(6) atom. In the third F site, F(3) is bonded to one Mg(1), one Co(1), one Co(4), and one Co(5) atom to form distorted FMgCo3 trigonal pyramids that share  a cornercorner with one O(1)MgCo3 trigonal pyramid and  an edgeedge with one O(1)MgCo3 trigonal pyramid. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Mg(1), one Co(3), one Co(5), and one Co(6) atom. In the fifth F site, F(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Co(1), one Co(3), and one Co(5) atom. In the sixth F site, F(6) is bonded in an L-shaped geometry to one Co(2) and one Co(3) atom. is represented by the CIF card [CIF]
data_MgCo6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.021
_cell_length_b   4.962
_cell_length_c   8.622
_cell_angle_alpha   88.358
_cell_angle_beta   89.360
_cell_angle_gamma   98.069
_symmetry_Int_Tables_number   1
_cell_volume   212.585
_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  0.520  0.034  0.814  1.0
  Co  Co1  1  0.969  0.949  0.002  1.0
  Co  Co2  1  0.996  0.975  0.332  1.0
  Co  Co3  1  0.037  0.025  0.654  1.0
  Co  Co4  1  0.641  0.449  0.170  1.0
  Co  Co5  1  0.333  0.520  0.853  1.0
  Co  Co6  1  0.420  0.563  0.490  1.0
  O  O7  1  0.143  0.822  0.825  1.0
  O  O8  1  0.159  0.823  0.500  1.0
  O  O9  1  0.344  0.289  0.672  1.0
  O  O10  1  0.636  0.701  0.988  1.0
  O  O11  1  0.703  0.690  0.334  1.0
  O  O12  1  0.848  0.164  0.163  1.0
  F  F13  1  0.150  0.750  0.159  1.0
  F  F14  1  0.333  0.277  0.314  1.0
  F  F15  1  0.361  0.208  0.998  1.0
  F  F16  1  0.663  0.798  0.665  1.0
  F  F17  1  0.877  0.232  0.828  1.0
  F  F18  1  0.893  0.230  0.498  1.0
[/CIF]
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The compound described by MgCo6(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one O(4), one F(3), one F(4), and one F(5) atom to form distorted MgO3F3 octahedra that share corners with two equivalent Co(6)O3F2 trigonal bipyramids, edges with two equivalent Co(1)O3F3 octahedra, and edges with two equivalent Co(3)O3F3 octahedra. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(4), one O(6), one F(1), one F(3), and one F(5) atom to form CoO3F3 octahedra that share  an edgeedge with one Co(2)O3F3 octahedra,  an edgeedge with one Co(3)O3F3 octahedra, and edges with two equivalent Mg(1)O3F3 octahedra. In the second Co site, Co(2) is bonded to one O(2), one O(5), one O(6), one F(1), one F(2), and one F(6) atom to form CoO3F3 octahedra that share corners with three equivalent Co(6)O3F2 trigonal bipyramids,  an edgeedge with one Co(1)O3F3 octahedra, and  an edgeedge with one Co(3)O3F3 octahedra. In the third Co site, Co(3) is bonded to one O(1), one O(2), one O(3), one F(4), one F(5), and one F(6) atom to form CoO3F3 octahedra that share corners with three equivalent Co(6)O3F2 trigonal bipyramids,  an edgeedge with one Co(1)O3F3 octahedra,  an edgeedge with one Co(2)O3F3 octahedra, and edges with two equivalent Mg(1)O3F3 octahedra. In the fourth Co site, Co(4) is bonded in a 5-coordinate geometry to one O(4), one O(5), one O(6), one F(2), and one F(3) atom. In the fifth Co site, Co(5) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), one F(3), one F(4), and one F(5) atom. In the sixth Co site, Co(6) is bonded to one O(2), one O(3), one O(5), one F(2), and one F(4) atom to form CoO3F2 trigonal bipyramids that share corners with two equivalent Mg(1)O3F3 octahedra, corners with three equivalent Co(2)O3F3 octahedra, and corners with three equivalent Co(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 37-64°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Co(1), one Co(3), and one Co(5) atom to form OMgCo3 trigonal pyramids that share  a cornercorner with one F(3)MgCo3 trigonal pyramid and  an edgeedge with one F(3)MgCo3 trigonal pyramid. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(3), and one Co(6) atom. In the third O site, O(3) is bonded in a see-saw-like geometry to one Mg(1), one Co(3), one Co(5), and one Co(6) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Co(1), one Co(4), and one Co(5) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Co(2), one Co(4), and one Co(6) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one Co(4) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Co(1) and one Co(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(4), and one Co(6) atom. In the third F site, F(3) is bonded to one Mg(1), one Co(1), one Co(4), and one Co(5) atom to form distorted FMgCo3 trigonal pyramids that share  a cornercorner with one O(1)MgCo3 trigonal pyramid and  an edgeedge with one O(1)MgCo3 trigonal pyramid. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Mg(1), one Co(3), one Co(5), and one Co(6) atom. In the fifth F site, F(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Co(1), one Co(3), and one Co(5) atom. In the sixth F site, F(6) is bonded in an L-shaped geometry to one Co(2) and one Co(3) atom. is represented by the CIF card [CIF]
data_MgCo6(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.021
_cell_length_b   4.962
_cell_length_c   8.622
_cell_angle_alpha   88.358
_cell_angle_beta   89.360
_cell_angle_gamma   98.069
_symmetry_Int_Tables_number   1
_cell_volume   212.585
_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  0.520  0.034  0.814  1.0
  Co  Co1  1  0.969  0.949  0.002  1.0
  Co  Co2  1  0.996  0.975  0.332  1.0
  Co  Co3  1  0.037  0.025  0.654  1.0
  Co  Co4  1  0.641  0.449  0.170  1.0
  Co  Co5  1  0.333  0.520  0.853  1.0
  Co  Co6  1  0.420  0.563  0.490  1.0
  O  O7  1  0.143  0.822  0.825  1.0
  O  O8  1  0.159  0.823  0.500  1.0
  O  O9  1  0.344  0.289  0.672  1.0
  O  O10  1  0.636  0.701  0.988  1.0
  O  O11  1  0.703  0.690  0.334  1.0
  O  O12  1  0.848  0.164  0.163  1.0
  F  F13  1  0.150  0.750  0.159  1.0
  F  F14  1  0.333  0.277  0.314  1.0
  F  F15  1  0.361  0.208  0.998  1.0
  F  F16  1  0.663  0.798  0.665  1.0
  F  F17  1  0.877  0.232  0.828  1.0
  F  F18  1  0.893  0.230  0.498  1.0
[/CIF]
.