The structure described by Hg4OF6 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 6-coordinate geometry to one O(1), two equivalent F(1), and three equivalent F(2) atoms. In the second Hg site, Hg(2) is bonded in a 4-coordinate geometry to one O(1) and three equivalent F(1) atoms. O(1) is bonded in a tetrahedral geometry to one Hg(2) and three equivalent Hg(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Hg(2) and two equivalent Hg(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Hg(1) atoms. is represented by the CIF file [CIF]
data_Hg4OF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.788
_cell_length_b   7.788
_cell_length_c   6.060
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   318.340
_cell_formula_units_Z   2
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
  Hg  Hg0  1  0.636  0.818  0.501  1.0
  Hg  Hg1  1  0.818  0.636  0.001  1.0
  Hg  Hg2  1  0.818  0.182  0.001  1.0
  Hg  Hg3  1  0.182  0.818  0.501  1.0
  Hg  Hg4  1  0.182  0.364  0.501  1.0
  Hg  Hg5  1  0.364  0.182  0.001  1.0
  Hg  Hg6  1  0.333  0.667  0.976  1.0
  Hg  Hg7  1  0.667  0.333  0.476  1.0
  O  O8  1  0.667  0.333  0.127  1.0
  O  O9  1  0.333  0.667  0.627  1.0
  F  F10  1  0.924  0.462  0.726  1.0
  F  F11  1  0.076  0.538  0.226  1.0
  F  F12  1  0.462  0.538  0.226  1.0
  F  F13  1  0.538  0.076  0.726  1.0
  F  F14  1  0.746  0.873  0.896  1.0
  F  F15  1  0.873  0.746  0.396  1.0
  F  F16  1  0.462  0.924  0.226  1.0
  F  F17  1  0.538  0.462  0.726  1.0
  F  F18  1  0.254  0.127  0.396  1.0
  F  F19  1  0.127  0.254  0.896  1.0
  F  F20  1  0.127  0.873  0.896  1.0
  F  F21  1  0.873  0.127  0.396  1.0
[/CIF]
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The structure described by Hg4OF6 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 6-coordinate geometry to one O(1), two equivalent F(1), and three equivalent F(2) atoms. In the second Hg site, Hg(2) is bonded in a 4-coordinate geometry to one O(1) and three equivalent F(1) atoms. O(1) is bonded in a tetrahedral geometry to one Hg(2) and three equivalent Hg(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Hg(2) and two equivalent Hg(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Hg(1) atoms. is represented by the CIF file [CIF]
data_Hg4OF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.788
_cell_length_b   7.788
_cell_length_c   6.060
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   318.340
_cell_formula_units_Z   2
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
  Hg  Hg0  1  0.636  0.818  0.501  1.0
  Hg  Hg1  1  0.818  0.636  0.001  1.0
  Hg  Hg2  1  0.818  0.182  0.001  1.0
  Hg  Hg3  1  0.182  0.818  0.501  1.0
  Hg  Hg4  1  0.182  0.364  0.501  1.0
  Hg  Hg5  1  0.364  0.182  0.001  1.0
  Hg  Hg6  1  0.333  0.667  0.976  1.0
  Hg  Hg7  1  0.667  0.333  0.476  1.0
  O  O8  1  0.667  0.333  0.127  1.0
  O  O9  1  0.333  0.667  0.627  1.0
  F  F10  1  0.924  0.462  0.726  1.0
  F  F11  1  0.076  0.538  0.226  1.0
  F  F12  1  0.462  0.538  0.226  1.0
  F  F13  1  0.538  0.076  0.726  1.0
  F  F14  1  0.746  0.873  0.896  1.0
  F  F15  1  0.873  0.746  0.396  1.0
  F  F16  1  0.462  0.924  0.226  1.0
  F  F17  1  0.538  0.462  0.726  1.0
  F  F18  1  0.254  0.127  0.396  1.0
  F  F19  1  0.127  0.254  0.896  1.0
  F  F20  1  0.127  0.873  0.896  1.0
  F  F21  1  0.873  0.127  0.396  1.0
[/CIF]
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