The compound described by MgCu6(OF)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 4-coordinate geometry to one O(3), one F(1), one F(3), and one F(4) atom. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one O(1), one O(4), one F(2), and one F(4) atom. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one F(1), and one F(2) atom. In the third Cu site, Cu(3) 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 distorted edge-sharing CuO3F3 octahedra. In the fourth Cu site, Cu(4) is bonded to one O(1), one O(2), one O(4), one F(1), one F(2), and one F(4) atom to form distorted edge-sharing CuO3F3 octahedra. In the fifth Cu site, Cu(5) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one F(3), and one F(4) atom. In the sixth Cu site, Cu(6) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and one F(2) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(3), one Cu(4), and one Cu(5) atom. In the second O site, O(2) is bonded to one Cu(2), one Cu(3), one Cu(4), and one Cu(6) atom to form OCu4 tetrahedra that share corners with two equivalent O(4)Cu4 tetrahedra,  a cornercorner with one O(3)MgCu4 trigonal bipyramid, and  an edgeedge with one O(3)MgCu4 trigonal bipyramid. In the third O site, O(3) is bonded to one Mg(1), one Cu(2), one Cu(3), one Cu(5), and one Cu(6) atom to form a mixture of edge and corner-sharing OMgCu4 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Cu(1), one Cu(4), one Cu(5), and one Cu(6) atom to form distorted OCu4 tetrahedra that share corners with two equivalent O(2)Cu4 tetrahedra and corners with two equivalent O(3)MgCu4 trigonal bipyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 1-coordinate geometry to one Mg(1), one Cu(2), and one Cu(4) atom. In the second F site, F(2) is bonded in a 5-coordinate geometry to one Cu(1), one Cu(2), one Cu(3), one Cu(4), and one Cu(6) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Mg(1), one Cu(3), and one Cu(5) atom. In the fourth F site, F(4) is bonded in a 5-coordinate geometry to one Mg(1), one Cu(1), one Cu(3), one Cu(4), and one Cu(5) atom. is represented by the CIF card [CIF]
data_MgCu6(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.498
_cell_length_b   6.067
_cell_length_c   5.607
_cell_angle_alpha   90.610
_cell_angle_beta   109.419
_cell_angle_gamma   90.348
_symmetry_Int_Tables_number   1
_cell_volume   176.400
_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  0.015  0.348  0.844  1.0
  Cu  Cu1  1  0.004  0.537  0.425  1.0
  Cu  Cu2  1  0.007  0.943  0.049  1.0
  Cu  Cu3  1  0.460  0.118  0.767  1.0
  Cu  Cu4  1  0.511  0.629  0.750  1.0
  Cu  Cu5  1  0.483  0.369  0.291  1.0
  Cu  Cu6  1  0.522  0.877  0.242  1.0
  O  O7  1  0.315  0.380  0.562  1.0
  O  O8  1  0.659  0.875  0.962  1.0
  O  O9  1  0.297  0.141  0.050  1.0
  O  O10  1  0.685  0.625  0.440  1.0
  F  F11  1  0.184  0.630  0.941  1.0
  F  F12  1  0.265  0.878  0.441  1.0
  F  F13  1  0.788  0.147  0.600  1.0
  F  F14  1  0.782  0.389  0.034  1.0
[/CIF]
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The compound described by MgCu6(OF)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 4-coordinate geometry to one O(3), one F(1), one F(3), and one F(4) atom. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one O(1), one O(4), one F(2), and one F(4) atom. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one F(1), and one F(2) atom. In the third Cu site, Cu(3) 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 distorted edge-sharing CuO3F3 octahedra. In the fourth Cu site, Cu(4) is bonded to one O(1), one O(2), one O(4), one F(1), one F(2), and one F(4) atom to form distorted edge-sharing CuO3F3 octahedra. In the fifth Cu site, Cu(5) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one F(3), and one F(4) atom. In the sixth Cu site, Cu(6) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and one F(2) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(3), one Cu(4), and one Cu(5) atom. In the second O site, O(2) is bonded to one Cu(2), one Cu(3), one Cu(4), and one Cu(6) atom to form OCu4 tetrahedra that share corners with two equivalent O(4)Cu4 tetrahedra,  a cornercorner with one O(3)MgCu4 trigonal bipyramid, and  an edgeedge with one O(3)MgCu4 trigonal bipyramid. In the third O site, O(3) is bonded to one Mg(1), one Cu(2), one Cu(3), one Cu(5), and one Cu(6) atom to form a mixture of edge and corner-sharing OMgCu4 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Cu(1), one Cu(4), one Cu(5), and one Cu(6) atom to form distorted OCu4 tetrahedra that share corners with two equivalent O(2)Cu4 tetrahedra and corners with two equivalent O(3)MgCu4 trigonal bipyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 1-coordinate geometry to one Mg(1), one Cu(2), and one Cu(4) atom. In the second F site, F(2) is bonded in a 5-coordinate geometry to one Cu(1), one Cu(2), one Cu(3), one Cu(4), and one Cu(6) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Mg(1), one Cu(3), and one Cu(5) atom. In the fourth F site, F(4) is bonded in a 5-coordinate geometry to one Mg(1), one Cu(1), one Cu(3), one Cu(4), and one Cu(5) atom. is represented by the CIF card [CIF]
data_MgCu6(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.498
_cell_length_b   6.067
_cell_length_c   5.607
_cell_angle_alpha   90.610
_cell_angle_beta   109.419
_cell_angle_gamma   90.348
_symmetry_Int_Tables_number   1
_cell_volume   176.400
_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  0.015  0.348  0.844  1.0
  Cu  Cu1  1  0.004  0.537  0.425  1.0
  Cu  Cu2  1  0.007  0.943  0.049  1.0
  Cu  Cu3  1  0.460  0.118  0.767  1.0
  Cu  Cu4  1  0.511  0.629  0.750  1.0
  Cu  Cu5  1  0.483  0.369  0.291  1.0
  Cu  Cu6  1  0.522  0.877  0.242  1.0
  O  O7  1  0.315  0.380  0.562  1.0
  O  O8  1  0.659  0.875  0.962  1.0
  O  O9  1  0.297  0.141  0.050  1.0
  O  O10  1  0.685  0.625  0.440  1.0
  F  F11  1  0.184  0.630  0.941  1.0
  F  F12  1  0.265  0.878  0.441  1.0
  F  F13  1  0.788  0.147  0.600  1.0
  F  F14  1  0.782  0.389  0.034  1.0
[/CIF]
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