The material described by Th3Se3O16 crystallizes in the tetragonal I4/m space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), two equivalent O(2), and four equivalent O(4) atoms. In the second Th site, Th(2) is bonded in a 8-coordinate geometry to four equivalent O(4) and four equivalent O(5) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a tetrahedral geometry to one O(1), one O(3), and two equivalent O(5) atoms. In the second Se site, Se(2) is bonded in a tetrahedral geometry to four equivalent O(2) atoms. There are five inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Th(1) and one Se(1) atom. In the second O site, O(4) is bonded in a trigonal non-coplanar geometry to one Th(2) and two equivalent Th(1) atoms. In the third O site, O(5) is bonded in a bent 150 degrees geometry to one Th(2) and one Se(1) atom. In the fourth O site, O(1) is bonded in a bent 150 degrees geometry to one Th(1) and one Se(1) atom. In the fifth O site, O(2) is bonded in a bent 150 degrees geometry to one Th(1) and one Se(2) atom. is represented by the CIF file [CIF]
data_Th3Se3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.717
_cell_length_b   9.717
_cell_length_c   9.717
_cell_angle_alpha   107.671
_cell_angle_beta   107.671
_cell_angle_gamma   113.134
_symmetry_Int_Tables_number   1
_cell_volume   704.050
_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
  Th  Th0  1  0.038  0.252  0.290  1.0
  Th  Th1  1  0.962  0.748  0.710  1.0
  Th  Th2  1  0.748  0.038  0.785  1.0
  Th  Th3  1  0.252  0.962  0.215  1.0
  Th  Th4  1  0.752  0.752  0.000  1.0
  Th  Th5  1  0.248  0.248  0.000  1.0
  Se  Se6  1  0.721  0.377  0.098  1.0
  Se  Se7  1  0.279  0.623  0.902  1.0
  Se  Se8  1  0.623  0.721  0.344  1.0
  Se  Se9  1  0.377  0.279  0.656  1.0
  Se  Se10  1  0.750  0.250  0.500  1.0
  Se  Se11  1  0.250  0.750  0.500  1.0
  O  O12  1  0.678  0.238  0.916  1.0
  O  O13  1  0.322  0.762  0.084  1.0
  O  O14  1  0.762  0.678  0.440  1.0
  O  O15  1  0.238  0.322  0.560  1.0
  O  O16  1  0.778  0.443  0.553  1.0
  O  O17  1  0.890  0.224  0.447  1.0
  O  O18  1  0.224  0.778  0.335  1.0
  O  O19  1  0.443  0.890  0.665  1.0
  O  O20  1  0.222  0.557  0.447  1.0
  O  O21  1  0.110  0.776  0.553  1.0
  O  O22  1  0.776  0.222  0.665  1.0
  O  O23  1  0.557  0.110  0.335  1.0
  O  O24  1  0.866  0.385  0.251  1.0
  O  O25  1  0.134  0.615  0.749  1.0
  O  O26  1  0.615  0.866  0.481  1.0
  O  O27  1  0.385  0.134  0.519  1.0
  O  O28  1  0.020  0.985  0.231  1.0
  O  O29  1  0.754  0.789  0.769  1.0
  O  O30  1  0.789  0.020  0.035  1.0
  O  O31  1  0.985  0.754  0.965  1.0
  O  O32  1  0.980  0.015  0.769  1.0
  O  O33  1  0.246  0.211  0.231  1.0
  O  O34  1  0.211  0.980  0.965  1.0
  O  O35  1  0.015  0.246  0.035  1.0
  O  O36  1  0.543  0.317  0.115  1.0
  O  O37  1  0.202  0.428  0.885  1.0
  O  O38  1  0.428  0.543  0.226  1.0
  O  O39  1  0.317  0.202  0.774  1.0
  O  O40  1  0.457  0.683  0.885  1.0
  O  O41  1  0.798  0.572  0.115  1.0
  O  O42  1  0.572  0.457  0.774  1.0
  O  O43  1  0.683  0.798  0.226  1.0
[/CIF]
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The material described by Th3Se3O16 crystallizes in the tetragonal I4/m space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), two equivalent O(2), and four equivalent O(4) atoms. In the second Th site, Th(2) is bonded in a 8-coordinate geometry to four equivalent O(4) and four equivalent O(5) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a tetrahedral geometry to one O(1), one O(3), and two equivalent O(5) atoms. In the second Se site, Se(2) is bonded in a tetrahedral geometry to four equivalent O(2) atoms. There are five inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Th(1) and one Se(1) atom. In the second O site, O(4) is bonded in a trigonal non-coplanar geometry to one Th(2) and two equivalent Th(1) atoms. In the third O site, O(5) is bonded in a bent 150 degrees geometry to one Th(2) and one Se(1) atom. In the fourth O site, O(1) is bonded in a bent 150 degrees geometry to one Th(1) and one Se(1) atom. In the fifth O site, O(2) is bonded in a bent 150 degrees geometry to one Th(1) and one Se(2) atom. is represented by the CIF file [CIF]
data_Th3Se3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.717
_cell_length_b   9.717
_cell_length_c   9.717
_cell_angle_alpha   107.671
_cell_angle_beta   107.671
_cell_angle_gamma   113.134
_symmetry_Int_Tables_number   1
_cell_volume   704.050
_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
  Th  Th0  1  0.038  0.252  0.290  1.0
  Th  Th1  1  0.962  0.748  0.710  1.0
  Th  Th2  1  0.748  0.038  0.785  1.0
  Th  Th3  1  0.252  0.962  0.215  1.0
  Th  Th4  1  0.752  0.752  0.000  1.0
  Th  Th5  1  0.248  0.248  0.000  1.0
  Se  Se6  1  0.721  0.377  0.098  1.0
  Se  Se7  1  0.279  0.623  0.902  1.0
  Se  Se8  1  0.623  0.721  0.344  1.0
  Se  Se9  1  0.377  0.279  0.656  1.0
  Se  Se10  1  0.750  0.250  0.500  1.0
  Se  Se11  1  0.250  0.750  0.500  1.0
  O  O12  1  0.678  0.238  0.916  1.0
  O  O13  1  0.322  0.762  0.084  1.0
  O  O14  1  0.762  0.678  0.440  1.0
  O  O15  1  0.238  0.322  0.560  1.0
  O  O16  1  0.778  0.443  0.553  1.0
  O  O17  1  0.890  0.224  0.447  1.0
  O  O18  1  0.224  0.778  0.335  1.0
  O  O19  1  0.443  0.890  0.665  1.0
  O  O20  1  0.222  0.557  0.447  1.0
  O  O21  1  0.110  0.776  0.553  1.0
  O  O22  1  0.776  0.222  0.665  1.0
  O  O23  1  0.557  0.110  0.335  1.0
  O  O24  1  0.866  0.385  0.251  1.0
  O  O25  1  0.134  0.615  0.749  1.0
  O  O26  1  0.615  0.866  0.481  1.0
  O  O27  1  0.385  0.134  0.519  1.0
  O  O28  1  0.020  0.985  0.231  1.0
  O  O29  1  0.754  0.789  0.769  1.0
  O  O30  1  0.789  0.020  0.035  1.0
  O  O31  1  0.985  0.754  0.965  1.0
  O  O32  1  0.980  0.015  0.769  1.0
  O  O33  1  0.246  0.211  0.231  1.0
  O  O34  1  0.211  0.980  0.965  1.0
  O  O35  1  0.015  0.246  0.035  1.0
  O  O36  1  0.543  0.317  0.115  1.0
  O  O37  1  0.202  0.428  0.885  1.0
  O  O38  1  0.428  0.543  0.226  1.0
  O  O39  1  0.317  0.202  0.774  1.0
  O  O40  1  0.457  0.683  0.885  1.0
  O  O41  1  0.798  0.572  0.115  1.0
  O  O42  1  0.572  0.457  0.774  1.0
  O  O43  1  0.683  0.798  0.226  1.0
[/CIF]
.