The material structure described by MgCo6O7F5 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one O(7), one F(2), one F(3), and one F(4) atom to form distorted MgO3F3 octahedra that share corners with two equivalent Co(4)O2F4 octahedra, corners with two equivalent Co(5)O3F3 octahedra,  a cornercorner with one Co(3)O4F square pyramid,  a cornercorner with one Co(1)O5 trigonal bipyramid,  an edgeedge with one Co(1)O5 trigonal bipyramid, and faces with two equivalent Co(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one O(6), and one O(7) atom to form distorted CoO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F3 octahedra,  a cornercorner with one Co(4)O2F4 octahedra, corners with two equivalent Co(5)O3F3 octahedra, corners with three equivalent Co(6)O3F3 octahedra,  an edgeedge with one Mg(1)O3F3 octahedra, and  an edgeedge with one Co(3)O4F square pyramid. The corner-sharing octahedral tilt angles range from 39-75°. In the second Co site, Co(2) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(5), one O(6), and one F(1) atom. In the third Co site, Co(3) is bonded to one O(2), one O(4), one O(5), one O(7), and one F(5) atom to form distorted CoO4F square pyramids that share  a cornercorner with one Mg(1)O3F3 octahedra,  a cornercorner with one Co(6)O3F3 octahedra, corners with two equivalent Co(5)O3F3 octahedra, corners with three equivalent Co(4)O2F4 octahedra, and  an edgeedge with one Co(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 43-75°. In the fourth Co site, Co(4) is bonded to one O(2), one O(5), one F(1), one F(2), one F(4), and one F(5) atom to form CoO2F4 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with three equivalent Co(3)O4F square pyramids,  a cornercorner with one Co(1)O5 trigonal bipyramid,  an edgeedge with one Co(5)O3F3 octahedra, and  an edgeedge with one Co(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-48°. In the fifth Co site, Co(5) 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 corners with two equivalent Mg(1)O3F3 octahedra, corners with two equivalent Co(3)O4F square pyramids, corners with two equivalent Co(1)O5 trigonal bipyramids,  an edgeedge with one Co(4)O2F4 octahedra, and  an edgeedge with one Co(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the sixth Co site, Co(6) is bonded to one O(1), one O(3), one O(7), one F(2), one F(3), and one F(4) atom to form CoO3F3 octahedra that share  a cornercorner with one Co(3)O4F square pyramid, corners with three equivalent Co(1)O5 trigonal bipyramids,  an edgeedge with one Co(4)O2F4 octahedra,  an edgeedge with one Co(5)O3F3 octahedra, and faces with two equivalent Mg(1)O3F3 octahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Co(1), one Co(5), and one Co(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(1), one Co(3), and one Co(4) atom. In the third O site, O(3) is bonded to one Mg(1), one Co(1), one Co(2), and one Co(6) atom to form distorted corner-sharing OMgCo3 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Co(2), one Co(3), and one Co(5) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(3), and one Co(4) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Co(5) atom. In the seventh O site, O(7) is bonded to one Mg(1), one Co(1), one Co(3), and one Co(6) atom to form corner-sharing OMgCo3 trigonal pyramids. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Co(2), one Co(4), and one Co(5) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(1), one Co(4), and one Co(6) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Mg(1), one Co(5), and one Co(6) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Mg(1), one Co(4), and one Co(6) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Co(3), one Co(4), and one Co(5) atom. is represented by the CIF file [CIF]
data_MgCo6O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.093
_cell_length_b   7.577
_cell_length_c   5.797
_cell_angle_alpha   101.149
_cell_angle_beta   100.922
_cell_angle_gamma   82.314
_symmetry_Int_Tables_number   1
_cell_volume   214.414
_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  0.488  0.996  0.969  1.0
  Co  Co1  1  0.575  0.022  0.465  1.0
  Co  Co2  1  0.516  0.350  0.816  1.0
  Co  Co3  1  0.477  0.654  0.191  1.0
  Co  Co4  1  0.996  0.658  0.669  1.0
  Co  Co5  1  0.990  0.320  0.332  1.0
  Co  Co6  1  0.996  0.999  0.020  1.0
  O  O7  1  0.778  0.097  0.276  1.0
  O  O8  1  0.702  0.770  0.468  1.0
  O  O9  1  0.703  0.107  0.790  1.0
  O  O10  1  0.677  0.434  0.127  1.0
  O  O11  1  0.286  0.569  0.879  1.0
  O  O12  1  0.326  0.226  0.537  1.0
  O  O13  1  0.328  0.897  0.210  1.0
  F  F14  1  0.804  0.435  0.628  1.0
  F  F15  1  0.778  0.780  0.944  1.0
  F  F16  1  0.216  0.211  0.039  1.0
  F  F17  1  0.190  0.893  0.734  1.0
  F  F18  1  0.176  0.555  0.382  1.0
[/CIF]
.
The material structure described by MgCo6O7F5 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(3), one O(7), one F(2), one F(3), and one F(4) atom to form distorted MgO3F3 octahedra that share corners with two equivalent Co(4)O2F4 octahedra, corners with two equivalent Co(5)O3F3 octahedra,  a cornercorner with one Co(3)O4F square pyramid,  a cornercorner with one Co(1)O5 trigonal bipyramid,  an edgeedge with one Co(1)O5 trigonal bipyramid, and faces with two equivalent Co(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one O(6), and one O(7) atom to form distorted CoO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O3F3 octahedra,  a cornercorner with one Co(4)O2F4 octahedra, corners with two equivalent Co(5)O3F3 octahedra, corners with three equivalent Co(6)O3F3 octahedra,  an edgeedge with one Mg(1)O3F3 octahedra, and  an edgeedge with one Co(3)O4F square pyramid. The corner-sharing octahedral tilt angles range from 39-75°. In the second Co site, Co(2) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(5), one O(6), and one F(1) atom. In the third Co site, Co(3) is bonded to one O(2), one O(4), one O(5), one O(7), and one F(5) atom to form distorted CoO4F square pyramids that share  a cornercorner with one Mg(1)O3F3 octahedra,  a cornercorner with one Co(6)O3F3 octahedra, corners with two equivalent Co(5)O3F3 octahedra, corners with three equivalent Co(4)O2F4 octahedra, and  an edgeedge with one Co(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 43-75°. In the fourth Co site, Co(4) is bonded to one O(2), one O(5), one F(1), one F(2), one F(4), and one F(5) atom to form CoO2F4 octahedra that share corners with two equivalent Mg(1)O3F3 octahedra, corners with three equivalent Co(3)O4F square pyramids,  a cornercorner with one Co(1)O5 trigonal bipyramid,  an edgeedge with one Co(5)O3F3 octahedra, and  an edgeedge with one Co(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 44-48°. In the fifth Co site, Co(5) 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 corners with two equivalent Mg(1)O3F3 octahedra, corners with two equivalent Co(3)O4F square pyramids, corners with two equivalent Co(1)O5 trigonal bipyramids,  an edgeedge with one Co(4)O2F4 octahedra, and  an edgeedge with one Co(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the sixth Co site, Co(6) is bonded to one O(1), one O(3), one O(7), one F(2), one F(3), and one F(4) atom to form CoO3F3 octahedra that share  a cornercorner with one Co(3)O4F square pyramid, corners with three equivalent Co(1)O5 trigonal bipyramids,  an edgeedge with one Co(4)O2F4 octahedra,  an edgeedge with one Co(5)O3F3 octahedra, and faces with two equivalent Mg(1)O3F3 octahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Co(1), one Co(5), and one Co(6) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(1), one Co(3), and one Co(4) atom. In the third O site, O(3) is bonded to one Mg(1), one Co(1), one Co(2), and one Co(6) atom to form distorted corner-sharing OMgCo3 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Co(2), one Co(3), and one Co(5) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(3), and one Co(4) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Co(5) atom. In the seventh O site, O(7) is bonded to one Mg(1), one Co(1), one Co(3), and one Co(6) atom to form corner-sharing OMgCo3 trigonal pyramids. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Co(2), one Co(4), and one Co(5) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(1), one Co(4), and one Co(6) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Mg(1), one Co(5), and one Co(6) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Mg(1), one Co(4), and one Co(6) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Co(3), one Co(4), and one Co(5) atom. is represented by the CIF file [CIF]
data_MgCo6O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.093
_cell_length_b   7.577
_cell_length_c   5.797
_cell_angle_alpha   101.149
_cell_angle_beta   100.922
_cell_angle_gamma   82.314
_symmetry_Int_Tables_number   1
_cell_volume   214.414
_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  0.488  0.996  0.969  1.0
  Co  Co1  1  0.575  0.022  0.465  1.0
  Co  Co2  1  0.516  0.350  0.816  1.0
  Co  Co3  1  0.477  0.654  0.191  1.0
  Co  Co4  1  0.996  0.658  0.669  1.0
  Co  Co5  1  0.990  0.320  0.332  1.0
  Co  Co6  1  0.996  0.999  0.020  1.0
  O  O7  1  0.778  0.097  0.276  1.0
  O  O8  1  0.702  0.770  0.468  1.0
  O  O9  1  0.703  0.107  0.790  1.0
  O  O10  1  0.677  0.434  0.127  1.0
  O  O11  1  0.286  0.569  0.879  1.0
  O  O12  1  0.326  0.226  0.537  1.0
  O  O13  1  0.328  0.897  0.210  1.0
  F  F14  1  0.804  0.435  0.628  1.0
  F  F15  1  0.778  0.780  0.944  1.0
  F  F16  1  0.216  0.211  0.039  1.0
  F  F17  1  0.190  0.893  0.734  1.0
  F  F18  1  0.176  0.555  0.382  1.0
[/CIF]
.