The material described by MgCo6(OF5)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one F(1), one F(2), one F(4), one F(8), and one F(9) atom to form MgOF5 octahedra that share corners with two equivalent Co(3)F6 octahedra,  a cornercorner with one Co(2)OF4 square pyramid,  a cornercorner with one Co(5)OF4 trigonal bipyramid,  an edgeedge with one Co(5)OF4 trigonal bipyramid, and faces with two equivalent Co(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-43°. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one F(1), one F(2), one F(4), one F(8), and one F(9) atom to form CoOF5 octahedra that share  a cornercorner with one Co(2)OF4 square pyramid, corners with three equivalent Co(5)OF4 trigonal bipyramids,  an edgeedge with one Co(3)F6 octahedra, and faces with two equivalent Mg(1)OF5 octahedra. In the second Co site, Co(2) is bonded to one O(1), one F(1), one F(10), one F(3), and one F(7) atom to form distorted CoOF4 square pyramids that share  a cornercorner with one Mg(1)OF5 octahedra,  a cornercorner with one Co(1)OF5 octahedra, corners with three equivalent Co(6)OF4 square pyramids, and  an edgeedge with one Co(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-80°. In the third Co site, Co(3) is bonded to one F(10), one F(2), one F(3), one F(5), one F(6), and one F(9) atom to form CoF6 octahedra that share corners with two equivalent Mg(1)OF5 octahedra, corners with three equivalent Co(6)OF4 square pyramids, corners with three equivalent Co(5)OF4 trigonal bipyramids,  an edgeedge with one Co(1)OF5 octahedra, and  an edgeedge with one Co(2)OF4 square pyramid. The corner-sharing octahedral tilt angles range from 42-43°. In the fourth Co site, Co(4) is bonded in a 5-coordinate geometry to one O(1), one O(2), one F(4), one F(7), and one F(8) atom. In the fifth Co site, Co(5) is bonded to one O(2), one F(4), one F(5), one F(6), and one F(9) atom to form distorted CoOF4 trigonal bipyramids that share  a cornercorner with one Mg(1)OF5 octahedra, corners with three equivalent Co(3)F6 octahedra, corners with three equivalent Co(1)OF5 octahedra,  an edgeedge with one Mg(1)OF5 octahedra, and  an edgeedge with one Co(6)OF4 square pyramid. The corner-sharing octahedral tilt angles range from 40-74°. In the sixth Co site, Co(6) is bonded to one O(1), one F(3), one F(5), one F(6), and one F(7) atom to form distorted CoOF4 square pyramids that share corners with three equivalent Co(3)F6 octahedra, corners with three equivalent Co(2)OF4 square pyramids, and  an edgeedge with one Co(5)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 40-57°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(2), one Co(4), and one Co(6) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Mg(1), one Co(1), one Co(4), and one Co(5) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Co(1), and one Co(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Co(1), and one Co(3) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Co(2), one Co(3), and one Co(6) atom. In the fourth F site, F(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 F site, F(5) is bonded in a trigonal planar geometry to one Co(3), one Co(5), and one Co(6) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Co(3), one Co(5), and one Co(6) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Co(2), one Co(4), and one Co(6) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Mg(1), one Co(1), and one Co(4) atom. In the ninth F site, F(9) is bonded in a 4-coordinate geometry to one Mg(1), one Co(1), one Co(3), and one Co(5) atom. In the tenth F site, F(10) is bonded in a water-like geometry to one Co(2) and one Co(3) atom. is represented by the CIF file [CIF]
data_MgCo6(OF5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.207
_cell_length_b   5.204
_cell_length_c   9.242
_cell_angle_alpha   89.579
_cell_angle_beta   90.101
_cell_angle_gamma   99.408
_symmetry_Int_Tables_number   1
_cell_volume   247.029
_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  0.457  0.963  0.999  1.0
  Co  Co1  1  0.955  0.968  0.995  1.0
  Co  Co2  1  0.056  0.038  0.337  1.0
  Co  Co3  1  0.013  0.997  0.660  1.0
  Co  Co4  1  0.564  0.481  0.181  1.0
  Co  Co5  1  0.551  0.474  0.825  1.0
  Co  Co6  1  0.448  0.551  0.486  1.0
  O  O7  1  0.317  0.345  0.323  1.0
  O  O8  1  0.658  0.676  0.998  1.0
  F  F9  1  0.191  0.855  0.149  1.0
  F  F10  1  0.187  0.839  0.839  1.0
  F  F11  1  0.228  0.841  0.507  1.0
  F  F12  1  0.281  0.269  0.983  1.0
  F  F13  1  0.294  0.328  0.673  1.0
  F  F14  1  0.711  0.687  0.656  1.0
  F  F15  1  0.749  0.724  0.335  1.0
  F  F16  1  0.738  0.155  0.134  1.0
  F  F17  1  0.732  0.142  0.840  1.0
  F  F18  1  0.855  0.167  0.503  1.0
[/CIF]
.
The material described by MgCo6(OF5)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(2), one F(1), one F(2), one F(4), one F(8), and one F(9) atom to form MgOF5 octahedra that share corners with two equivalent Co(3)F6 octahedra,  a cornercorner with one Co(2)OF4 square pyramid,  a cornercorner with one Co(5)OF4 trigonal bipyramid,  an edgeedge with one Co(5)OF4 trigonal bipyramid, and faces with two equivalent Co(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-43°. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one F(1), one F(2), one F(4), one F(8), and one F(9) atom to form CoOF5 octahedra that share  a cornercorner with one Co(2)OF4 square pyramid, corners with three equivalent Co(5)OF4 trigonal bipyramids,  an edgeedge with one Co(3)F6 octahedra, and faces with two equivalent Mg(1)OF5 octahedra. In the second Co site, Co(2) is bonded to one O(1), one F(1), one F(10), one F(3), and one F(7) atom to form distorted CoOF4 square pyramids that share  a cornercorner with one Mg(1)OF5 octahedra,  a cornercorner with one Co(1)OF5 octahedra, corners with three equivalent Co(6)OF4 square pyramids, and  an edgeedge with one Co(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-80°. In the third Co site, Co(3) is bonded to one F(10), one F(2), one F(3), one F(5), one F(6), and one F(9) atom to form CoF6 octahedra that share corners with two equivalent Mg(1)OF5 octahedra, corners with three equivalent Co(6)OF4 square pyramids, corners with three equivalent Co(5)OF4 trigonal bipyramids,  an edgeedge with one Co(1)OF5 octahedra, and  an edgeedge with one Co(2)OF4 square pyramid. The corner-sharing octahedral tilt angles range from 42-43°. In the fourth Co site, Co(4) is bonded in a 5-coordinate geometry to one O(1), one O(2), one F(4), one F(7), and one F(8) atom. In the fifth Co site, Co(5) is bonded to one O(2), one F(4), one F(5), one F(6), and one F(9) atom to form distorted CoOF4 trigonal bipyramids that share  a cornercorner with one Mg(1)OF5 octahedra, corners with three equivalent Co(3)F6 octahedra, corners with three equivalent Co(1)OF5 octahedra,  an edgeedge with one Mg(1)OF5 octahedra, and  an edgeedge with one Co(6)OF4 square pyramid. The corner-sharing octahedral tilt angles range from 40-74°. In the sixth Co site, Co(6) is bonded to one O(1), one F(3), one F(5), one F(6), and one F(7) atom to form distorted CoOF4 square pyramids that share corners with three equivalent Co(3)F6 octahedra, corners with three equivalent Co(2)OF4 square pyramids, and  an edgeedge with one Co(5)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 40-57°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(2), one Co(4), and one Co(6) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Mg(1), one Co(1), one Co(4), and one Co(5) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Co(1), and one Co(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1), one Co(1), and one Co(3) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Co(2), one Co(3), and one Co(6) atom. In the fourth F site, F(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 F site, F(5) is bonded in a trigonal planar geometry to one Co(3), one Co(5), and one Co(6) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Co(3), one Co(5), and one Co(6) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Co(2), one Co(4), and one Co(6) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Mg(1), one Co(1), and one Co(4) atom. In the ninth F site, F(9) is bonded in a 4-coordinate geometry to one Mg(1), one Co(1), one Co(3), and one Co(5) atom. In the tenth F site, F(10) is bonded in a water-like geometry to one Co(2) and one Co(3) atom. is represented by the CIF file [CIF]
data_MgCo6(OF5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.207
_cell_length_b   5.204
_cell_length_c   9.242
_cell_angle_alpha   89.579
_cell_angle_beta   90.101
_cell_angle_gamma   99.408
_symmetry_Int_Tables_number   1
_cell_volume   247.029
_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  0.457  0.963  0.999  1.0
  Co  Co1  1  0.955  0.968  0.995  1.0
  Co  Co2  1  0.056  0.038  0.337  1.0
  Co  Co3  1  0.013  0.997  0.660  1.0
  Co  Co4  1  0.564  0.481  0.181  1.0
  Co  Co5  1  0.551  0.474  0.825  1.0
  Co  Co6  1  0.448  0.551  0.486  1.0
  O  O7  1  0.317  0.345  0.323  1.0
  O  O8  1  0.658  0.676  0.998  1.0
  F  F9  1  0.191  0.855  0.149  1.0
  F  F10  1  0.187  0.839  0.839  1.0
  F  F11  1  0.228  0.841  0.507  1.0
  F  F12  1  0.281  0.269  0.983  1.0
  F  F13  1  0.294  0.328  0.673  1.0
  F  F14  1  0.711  0.687  0.656  1.0
  F  F15  1  0.749  0.724  0.335  1.0
  F  F16  1  0.738  0.155  0.134  1.0
  F  F17  1  0.732  0.142  0.840  1.0
  F  F18  1  0.855  0.167  0.503  1.0
[/CIF]
.