The material described by MgCu6(OF5)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one F(1), one F(10), one F(5), one F(6), and one F(9) atom to form MgOF5 octahedra that share corners with two equivalent Cu(1)OF5 octahedra,  a cornercorner with one Cu(5)OF4 square pyramid, edges with two equivalent Cu(4)OF5 octahedra, and  an edgeedge with one Cu(5)OF4 square pyramid. The corner-sharing octahedral tilt angles range from 46-59°. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), one F(1), one F(10), one F(2), one F(4), and one F(7) atom to form distorted CuOF5 octahedra that share corners with two equivalent Mg(1)OF5 octahedra, corners with two equivalent Cu(4)OF5 octahedra, corners with two equivalent Cu(5)OF4 square pyramids, and corners with three equivalent Cu(2)OF4 square pyramids. The corner-sharing octahedral tilt angles range from 42-59°. In the second Cu site, Cu(2) is bonded to one O(2), one F(3), one F(4), one F(7), and one F(8) atom to form distorted CuOF4 square pyramids that share corners with three equivalent Cu(1)OF5 octahedra,  an edgeedge with one Cu(4)OF5 octahedra, and  an edgeedge with one Cu(5)OF4 square pyramid. The corner-sharing octahedral tilt angles range from 48-56°. In the third Cu site, Cu(3) is bonded in a 5-coordinate geometry to one O(1), one F(1), one F(2), one F(3), and one F(6) atom. In the fourth Cu site, Cu(4) is bonded to one O(1), one F(10), one F(5), one F(7), one F(8), and one F(9) atom to form CuOF5 octahedra that share corners with two equivalent Cu(1)OF5 octahedra, edges with two equivalent Mg(1)OF5 octahedra,  an edgeedge with one Cu(2)OF4 square pyramid, and  an edgeedge with one Cu(5)OF4 square pyramid. The corner-sharing octahedral tilt angles range from 42-47°. In the fifth Cu site, Cu(5) is bonded to one O(1), one F(1), one F(3), one F(4), and one F(9) atom to form distorted CuOF4 square pyramids that share  a cornercorner with one Mg(1)OF5 octahedra, corners with two equivalent Cu(1)OF5 octahedra,  an edgeedge with one Mg(1)OF5 octahedra,  an edgeedge with one Cu(4)OF5 octahedra, and  an edgeedge with one Cu(2)OF4 square pyramid. The corner-sharing octahedral tilt angles range from 51-80°. In the sixth Cu site, Cu(6) is bonded in a 5-coordinate geometry to one O(2), one F(5), one F(6), one F(8), and one F(9) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal pyramidal geometry to one Mg(1), one Cu(3), one Cu(4), and one Cu(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(6) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Cu(1), one Cu(3), and one Cu(5) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one Cu(3) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(3), and one Cu(5) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(5) atom. In the fifth F site, F(5) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Cu(4), and one Cu(6) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Mg(1), one Cu(3), and one Cu(6) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(4) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(4), and one Cu(6) atom. In the ninth F site, F(9) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Cu(4), one Cu(5), and one Cu(6) atom. In the tenth F site, F(10) is bonded in a distorted L-shaped geometry to one Mg(1), one Cu(1), and one Cu(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCu6(OF5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.945
_cell_length_b   5.122
_cell_length_c   5.645
_cell_angle_alpha   95.163
_cell_angle_beta   92.959
_cell_angle_gamma   84.021
_symmetry_Int_Tables_number   1
_cell_volume   227.332
_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  0.496  0.999  0.980  1.0
  Cu  Cu1  1  0.989  0.026  0.980  1.0
  Cu  Cu2  1  0.985  0.437  0.542  1.0
  Cu  Cu3  1  0.298  0.912  0.378  1.0
  Cu  Cu4  1  0.651  0.518  0.171  1.0
  Cu  Cu5  1  0.314  0.506  0.865  1.0
  Cu  Cu6  1  0.709  0.055  0.584  1.0
  O  O7  1  0.423  0.687  0.137  1.0
  O  O8  1  0.905  0.180  0.712  1.0
  F  F9  1  0.267  0.172  0.030  1.0
  F  F10  1  0.074  0.852  0.259  1.0
  F  F11  1  0.228  0.292  0.557  1.0
  F  F12  1  0.102  0.729  0.790  1.0
  F  F13  1  0.571  0.201  0.294  1.0
  F  F14  1  0.462  0.847  0.640  1.0
  F  F15  1  0.884  0.314  0.182  1.0
  F  F16  1  0.785  0.685  0.496  1.0
  F  F17  1  0.557  0.300  0.813  1.0
  F  F18  1  0.724  0.801  0.005  1.0
[/CIF]
.
The material described by MgCu6(OF5)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one F(1), one F(10), one F(5), one F(6), and one F(9) atom to form MgOF5 octahedra that share corners with two equivalent Cu(1)OF5 octahedra,  a cornercorner with one Cu(5)OF4 square pyramid, edges with two equivalent Cu(4)OF5 octahedra, and  an edgeedge with one Cu(5)OF4 square pyramid. The corner-sharing octahedral tilt angles range from 46-59°. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), one F(1), one F(10), one F(2), one F(4), and one F(7) atom to form distorted CuOF5 octahedra that share corners with two equivalent Mg(1)OF5 octahedra, corners with two equivalent Cu(4)OF5 octahedra, corners with two equivalent Cu(5)OF4 square pyramids, and corners with three equivalent Cu(2)OF4 square pyramids. The corner-sharing octahedral tilt angles range from 42-59°. In the second Cu site, Cu(2) is bonded to one O(2), one F(3), one F(4), one F(7), and one F(8) atom to form distorted CuOF4 square pyramids that share corners with three equivalent Cu(1)OF5 octahedra,  an edgeedge with one Cu(4)OF5 octahedra, and  an edgeedge with one Cu(5)OF4 square pyramid. The corner-sharing octahedral tilt angles range from 48-56°. In the third Cu site, Cu(3) is bonded in a 5-coordinate geometry to one O(1), one F(1), one F(2), one F(3), and one F(6) atom. In the fourth Cu site, Cu(4) is bonded to one O(1), one F(10), one F(5), one F(7), one F(8), and one F(9) atom to form CuOF5 octahedra that share corners with two equivalent Cu(1)OF5 octahedra, edges with two equivalent Mg(1)OF5 octahedra,  an edgeedge with one Cu(2)OF4 square pyramid, and  an edgeedge with one Cu(5)OF4 square pyramid. The corner-sharing octahedral tilt angles range from 42-47°. In the fifth Cu site, Cu(5) is bonded to one O(1), one F(1), one F(3), one F(4), and one F(9) atom to form distorted CuOF4 square pyramids that share  a cornercorner with one Mg(1)OF5 octahedra, corners with two equivalent Cu(1)OF5 octahedra,  an edgeedge with one Mg(1)OF5 octahedra,  an edgeedge with one Cu(4)OF5 octahedra, and  an edgeedge with one Cu(2)OF4 square pyramid. The corner-sharing octahedral tilt angles range from 51-80°. In the sixth Cu site, Cu(6) is bonded in a 5-coordinate geometry to one O(2), one F(5), one F(6), one F(8), and one F(9) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal pyramidal geometry to one Mg(1), one Cu(3), one Cu(4), and one Cu(5) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(6) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Cu(1), one Cu(3), and one Cu(5) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one Cu(3) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(3), and one Cu(5) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(5) atom. In the fifth F site, F(5) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Cu(4), and one Cu(6) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Mg(1), one Cu(3), and one Cu(6) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one Cu(4) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Cu(2), one Cu(4), and one Cu(6) atom. In the ninth F site, F(9) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Cu(4), one Cu(5), and one Cu(6) atom. In the tenth F site, F(10) is bonded in a distorted L-shaped geometry to one Mg(1), one Cu(1), and one Cu(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCu6(OF5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.945
_cell_length_b   5.122
_cell_length_c   5.645
_cell_angle_alpha   95.163
_cell_angle_beta   92.959
_cell_angle_gamma   84.021
_symmetry_Int_Tables_number   1
_cell_volume   227.332
_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  0.496  0.999  0.980  1.0
  Cu  Cu1  1  0.989  0.026  0.980  1.0
  Cu  Cu2  1  0.985  0.437  0.542  1.0
  Cu  Cu3  1  0.298  0.912  0.378  1.0
  Cu  Cu4  1  0.651  0.518  0.171  1.0
  Cu  Cu5  1  0.314  0.506  0.865  1.0
  Cu  Cu6  1  0.709  0.055  0.584  1.0
  O  O7  1  0.423  0.687  0.137  1.0
  O  O8  1  0.905  0.180  0.712  1.0
  F  F9  1  0.267  0.172  0.030  1.0
  F  F10  1  0.074  0.852  0.259  1.0
  F  F11  1  0.228  0.292  0.557  1.0
  F  F12  1  0.102  0.729  0.790  1.0
  F  F13  1  0.571  0.201  0.294  1.0
  F  F14  1  0.462  0.847  0.640  1.0
  F  F15  1  0.884  0.314  0.182  1.0
  F  F16  1  0.785  0.685  0.496  1.0
  F  F17  1  0.557  0.300  0.813  1.0
  F  F18  1  0.724  0.801  0.005  1.0
[/CIF]
.