The material structure described by Hg3SeO6 crystallizes in the triclinic P1 space group. There are nine inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 3-coordinate geometry to one O(14), one O(2), and one O(8) atom. In the second Hg site, Hg(2) is bonded in a 5-coordinate geometry to one O(12), one O(14), one O(2), one O(3), and one O(5) atom. In the third Hg site, Hg(3) is bonded in a 4-coordinate geometry to one O(1), one O(13), one O(15), and one O(4) atom. In the fourth Hg site, Hg(4) is bonded in a 2-coordinate geometry to one O(17), one O(2), and one O(8) atom. In the fifth Hg site, Hg(5) is bonded in a distorted octahedral geometry to one O(1), one O(13), one O(4), one O(5), one O(6), and one O(9) atom. In the sixth Hg site, Hg(6) is bonded in a distorted see-saw-like geometry to one O(13), one O(4), one O(7), and one O(8) atom. In the seventh Hg site, Hg(7) is bonded in a distorted rectangular see-saw-like geometry to one O(12), one O(3), one O(5), and one O(9) atom. In the eighth Hg site, Hg(8) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(15), one O(16), and one O(8) atom. In the ninth Hg site, Hg(9) is bonded in a rectangular see-saw-like geometry to one O(12), one O(13), one O(18), and one O(5) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(11), and one O(9) atom. In the second Se site, Se(2) is bonded in a tetrahedral geometry to one O(14), one O(18), one O(3), and one O(7) atom. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one O(10), one O(11), one O(16), one O(17), and one O(6) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Hg(3), one Hg(5), and one Se(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Hg(1), one Hg(2), and one Hg(4) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Hg(2), one Hg(7), and one Se(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Hg(3), one Hg(5), and one Hg(6) atom. In the fifth O site, O(5) is bonded to one Hg(2), one Hg(5), one Hg(7), and one Hg(9) atom to form a mixture of corner and edge-sharing OHg4 tetrahedra. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Hg(5) and one Se(3) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Hg(6) and one Se(2) atom. In the eighth O site, O(8) is bonded to one Hg(1), one Hg(4), one Hg(6), and one Hg(8) atom to form distorted corner-sharing OHg4 tetrahedra. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Hg(5), one Hg(7), and one Se(1) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Hg(8) and one Se(3) atom. In the eleventh O site, O(11) is bonded in a water-like geometry to one Se(1) and one Se(3) atom. In the twelfth O site, O(12) is bonded to one Hg(2), one Hg(7), one Hg(8), and one Hg(9) atom to form corner-sharing OHg4 trigonal pyramids. In the thirteenth O site, O(13) is bonded to one Hg(3), one Hg(5), one Hg(6), and one Hg(9) atom to form a mixture of corner and edge-sharing OHg4 tetrahedra. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Hg(1), one Hg(2), and one Se(2) atom. In the fifteenth O site, O(15) is bonded in a T-shaped geometry to one Hg(3), one Hg(8), and one O(17) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Hg(8), one Se(3), and one O(17) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Hg(4), one Se(3), one O(15), and one O(16) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one Hg(9) and one Se(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hg3SeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.428
_cell_length_b   7.555
_cell_length_c   10.119
_cell_angle_alpha   89.790
_cell_angle_beta   90.634
_cell_angle_gamma   119.184
_symmetry_Int_Tables_number   1
_cell_volume   495.686
_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  0.651  0.006  0.658  1.0
  Hg  Hg1  1  0.809  0.329  0.960  1.0
  Hg  Hg2  1  0.952  0.626  0.298  1.0
  Hg  Hg3  1  0.640  0.484  0.647  1.0
  Hg  Hg4  1  0.474  0.138  0.300  1.0
  Hg  Hg5  1  0.446  0.626  0.344  1.0
  Hg  Hg6  1  0.299  0.297  0.007  1.0
  Hg  Hg7  1  0.246  0.574  0.739  1.0
  Hg  Hg8  1  0.344  0.824  0.027  1.0
  Se  Se9  1  0.953  0.107  0.330  1.0
  Se  Se10  1  0.784  0.806  0.994  1.0
  Se  Se11  1  0.147  0.101  0.603  1.0
  O  O12  1  0.861  0.257  0.269  1.0
  O  O13  1  0.768  0.302  0.722  1.0
  O  O14  1  0.647  0.575  0.922  1.0
  O  O15  1  0.635  0.477  0.353  1.0
  O  O16  1  0.492  0.157  0.048  1.0
  O  O17  1  0.375  0.131  0.546  1.0
  O  O18  1  0.694  0.808  0.145  1.0
  O  O19  1  0.539  0.704  0.594  1.0
  O  O20  1  0.158  0.154  0.234  1.0
  O  O21  1  0.220  0.259  0.736  1.0
  O  O22  1  0.102  0.264  0.477  1.0
  O  O23  1  0.165  0.496  0.964  1.0
  O  O24  1  0.283  0.784  0.268  1.0
  O  O25  1  0.744  0.972  0.903  1.0
  O  O26  1  0.101  0.599  0.528  1.0
  O  O27  1  0.089  0.773  0.711  1.0
  O  O28  1  0.031  0.721  0.577  1.0
  O  O29  1  0.031  0.867  1.000  1.0
[/CIF]
.
The material structure described by Hg3SeO6 crystallizes in the triclinic P1 space group. There are nine inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 3-coordinate geometry to one O(14), one O(2), and one O(8) atom. In the second Hg site, Hg(2) is bonded in a 5-coordinate geometry to one O(12), one O(14), one O(2), one O(3), and one O(5) atom. In the third Hg site, Hg(3) is bonded in a 4-coordinate geometry to one O(1), one O(13), one O(15), and one O(4) atom. In the fourth Hg site, Hg(4) is bonded in a 2-coordinate geometry to one O(17), one O(2), and one O(8) atom. In the fifth Hg site, Hg(5) is bonded in a distorted octahedral geometry to one O(1), one O(13), one O(4), one O(5), one O(6), and one O(9) atom. In the sixth Hg site, Hg(6) is bonded in a distorted see-saw-like geometry to one O(13), one O(4), one O(7), and one O(8) atom. In the seventh Hg site, Hg(7) is bonded in a distorted rectangular see-saw-like geometry to one O(12), one O(3), one O(5), and one O(9) atom. In the eighth Hg site, Hg(8) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(15), one O(16), and one O(8) atom. In the ninth Hg site, Hg(9) is bonded in a rectangular see-saw-like geometry to one O(12), one O(13), one O(18), and one O(5) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(11), and one O(9) atom. In the second Se site, Se(2) is bonded in a tetrahedral geometry to one O(14), one O(18), one O(3), and one O(7) atom. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one O(10), one O(11), one O(16), one O(17), and one O(6) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Hg(3), one Hg(5), and one Se(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Hg(1), one Hg(2), and one Hg(4) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Hg(2), one Hg(7), and one Se(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Hg(3), one Hg(5), and one Hg(6) atom. In the fifth O site, O(5) is bonded to one Hg(2), one Hg(5), one Hg(7), and one Hg(9) atom to form a mixture of corner and edge-sharing OHg4 tetrahedra. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Hg(5) and one Se(3) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Hg(6) and one Se(2) atom. In the eighth O site, O(8) is bonded to one Hg(1), one Hg(4), one Hg(6), and one Hg(8) atom to form distorted corner-sharing OHg4 tetrahedra. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Hg(5), one Hg(7), and one Se(1) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Hg(8) and one Se(3) atom. In the eleventh O site, O(11) is bonded in a water-like geometry to one Se(1) and one Se(3) atom. In the twelfth O site, O(12) is bonded to one Hg(2), one Hg(7), one Hg(8), and one Hg(9) atom to form corner-sharing OHg4 trigonal pyramids. In the thirteenth O site, O(13) is bonded to one Hg(3), one Hg(5), one Hg(6), and one Hg(9) atom to form a mixture of corner and edge-sharing OHg4 tetrahedra. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Hg(1), one Hg(2), and one Se(2) atom. In the fifteenth O site, O(15) is bonded in a T-shaped geometry to one Hg(3), one Hg(8), and one O(17) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Hg(8), one Se(3), and one O(17) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Hg(4), one Se(3), one O(15), and one O(16) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one Hg(9) and one Se(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Hg3SeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.428
_cell_length_b   7.555
_cell_length_c   10.119
_cell_angle_alpha   89.790
_cell_angle_beta   90.634
_cell_angle_gamma   119.184
_symmetry_Int_Tables_number   1
_cell_volume   495.686
_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  0.651  0.006  0.658  1.0
  Hg  Hg1  1  0.809  0.329  0.960  1.0
  Hg  Hg2  1  0.952  0.626  0.298  1.0
  Hg  Hg3  1  0.640  0.484  0.647  1.0
  Hg  Hg4  1  0.474  0.138  0.300  1.0
  Hg  Hg5  1  0.446  0.626  0.344  1.0
  Hg  Hg6  1  0.299  0.297  0.007  1.0
  Hg  Hg7  1  0.246  0.574  0.739  1.0
  Hg  Hg8  1  0.344  0.824  0.027  1.0
  Se  Se9  1  0.953  0.107  0.330  1.0
  Se  Se10  1  0.784  0.806  0.994  1.0
  Se  Se11  1  0.147  0.101  0.603  1.0
  O  O12  1  0.861  0.257  0.269  1.0
  O  O13  1  0.768  0.302  0.722  1.0
  O  O14  1  0.647  0.575  0.922  1.0
  O  O15  1  0.635  0.477  0.353  1.0
  O  O16  1  0.492  0.157  0.048  1.0
  O  O17  1  0.375  0.131  0.546  1.0
  O  O18  1  0.694  0.808  0.145  1.0
  O  O19  1  0.539  0.704  0.594  1.0
  O  O20  1  0.158  0.154  0.234  1.0
  O  O21  1  0.220  0.259  0.736  1.0
  O  O22  1  0.102  0.264  0.477  1.0
  O  O23  1  0.165  0.496  0.964  1.0
  O  O24  1  0.283  0.784  0.268  1.0
  O  O25  1  0.744  0.972  0.903  1.0
  O  O26  1  0.101  0.599  0.528  1.0
  O  O27  1  0.089  0.773  0.711  1.0
  O  O28  1  0.031  0.721  0.577  1.0
  O  O29  1  0.031  0.867  1.000  1.0
[/CIF]
.