The material described by Hg3SeO6 crystallizes in the trigonal P3_1 space group. There are three inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted linear geometry to one O(3), one O(4), and one O(6) atom. In the second Hg site, Hg(2) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(6), and two equivalent O(2) atoms. In the third Hg site, Hg(3) is bonded in a 2-coordinate geometry to one O(3) and one O(6) atom. Se(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Se(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Hg(2) and one Se(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Hg(1), one Hg(2), and one Hg(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Hg(1), one Hg(2), and one Se(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Se(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Hg(1), one Hg(2), and one Hg(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hg3SeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.192
_cell_length_b   7.192
_cell_length_c   10.299
_cell_angle_alpha   90.003
_cell_angle_beta   89.998
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   461.403
_cell_formula_units_Z   3
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  0.998  0.698  0.662  1.0
  Hg  Hg1  1  0.317  0.812  0.975  1.0
  Hg  Hg2  1  0.188  0.505  0.308  1.0
  Hg  Hg3  1  0.302  0.300  0.995  1.0
  Hg  Hg4  1  0.495  0.683  0.641  1.0
  Hg  Hg5  1  0.503  0.185  0.680  1.0
  Hg  Hg6  1  0.683  0.497  0.347  1.0
  Hg  Hg7  1  0.815  0.317  0.014  1.0
  Hg  Hg8  1  0.700  0.002  0.328  1.0
  Se  Se9  1  0.225  0.010  0.326  1.0
  Se  Se10  1  0.784  0.775  0.993  1.0
  Se  Se11  1  0.991  0.216  0.659  1.0
  O  O12  1  0.989  0.890  0.399  1.0
  O  O13  1  0.242  0.846  0.219  1.0
  O  O14  1  0.326  0.845  0.709  1.0
  O  O15  1  0.155  0.481  0.043  1.0
  O  O16  1  0.154  0.396  0.552  1.0
  O  O17  1  0.110  0.099  0.732  1.0
  O  O18  1  0.273  0.229  0.246  1.0
  O  O19  1  0.519  0.674  0.376  1.0
  O  O20  1  0.604  0.758  0.885  1.0
  O  O21  1  0.416  0.080  0.436  1.0
  O  O22  1  0.901  0.011  0.066  1.0
  O  O23  1  0.488  0.157  0.948  1.0
  O  O24  1  0.669  0.512  0.615  1.0
  O  O25  1  0.664  0.584  0.103  1.0
  O  O26  1  0.956  0.727  0.913  1.0
  O  O27  1  0.843  0.331  0.281  1.0
  O  O28  1  0.920  0.336  0.770  1.0
  O  O29  1  0.771  0.044  0.580  1.0
[/CIF]
.
The material described by Hg3SeO6 crystallizes in the trigonal P3_1 space group. There are three inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a distorted linear geometry to one O(3), one O(4), and one O(6) atom. In the second Hg site, Hg(2) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(6), and two equivalent O(2) atoms. In the third Hg site, Hg(3) is bonded in a 2-coordinate geometry to one O(3) and one O(6) atom. Se(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Se(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Hg(2) and one Se(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Hg(1), one Hg(2), and one Hg(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Hg(1), one Hg(2), and one Se(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Se(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Hg(1), one Hg(2), and one Hg(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hg3SeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.192
_cell_length_b   7.192
_cell_length_c   10.299
_cell_angle_alpha   90.003
_cell_angle_beta   89.998
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   461.403
_cell_formula_units_Z   3
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  0.998  0.698  0.662  1.0
  Hg  Hg1  1  0.317  0.812  0.975  1.0
  Hg  Hg2  1  0.188  0.505  0.308  1.0
  Hg  Hg3  1  0.302  0.300  0.995  1.0
  Hg  Hg4  1  0.495  0.683  0.641  1.0
  Hg  Hg5  1  0.503  0.185  0.680  1.0
  Hg  Hg6  1  0.683  0.497  0.347  1.0
  Hg  Hg7  1  0.815  0.317  0.014  1.0
  Hg  Hg8  1  0.700  0.002  0.328  1.0
  Se  Se9  1  0.225  0.010  0.326  1.0
  Se  Se10  1  0.784  0.775  0.993  1.0
  Se  Se11  1  0.991  0.216  0.659  1.0
  O  O12  1  0.989  0.890  0.399  1.0
  O  O13  1  0.242  0.846  0.219  1.0
  O  O14  1  0.326  0.845  0.709  1.0
  O  O15  1  0.155  0.481  0.043  1.0
  O  O16  1  0.154  0.396  0.552  1.0
  O  O17  1  0.110  0.099  0.732  1.0
  O  O18  1  0.273  0.229  0.246  1.0
  O  O19  1  0.519  0.674  0.376  1.0
  O  O20  1  0.604  0.758  0.885  1.0
  O  O21  1  0.416  0.080  0.436  1.0
  O  O22  1  0.901  0.011  0.066  1.0
  O  O23  1  0.488  0.157  0.948  1.0
  O  O24  1  0.669  0.512  0.615  1.0
  O  O25  1  0.664  0.584  0.103  1.0
  O  O26  1  0.956  0.727  0.913  1.0
  O  O27  1  0.843  0.331  0.281  1.0
  O  O28  1  0.920  0.336  0.770  1.0
  O  O29  1  0.771  0.044  0.580  1.0
[/CIF]
.