The structure described by Th7Se12 crystallizes in the hexagonal P-6 space group. There are three inequivalent Th sites. In the first Th site, Th(1) is bonded in a 9-coordinate geometry to three equivalent Se(1) and six equivalent Se(2) atoms. In the second Th site, Th(2) is bonded in a 8-coordinate geometry to one Se(1), one Se(3), two equivalent Se(2), and four equivalent Se(4) atoms. In the third Th site, Th(3) is bonded in a 8-coordinate geometry to one Se(2), one Se(4), two equivalent Se(1), and four equivalent Se(3) atoms. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to one Th(1), one Th(2), and two equivalent Th(3) atoms to form SeTh4 tetrahedra that share corners with four equivalent Se(1)Th4 tetrahedra, corners with two equivalent Se(2)Th5 trigonal bipyramids, corners with two equivalent Se(4)Th5 trigonal bipyramids, corners with five equivalent Se(3)Th5 trigonal bipyramids, edges with two equivalent Se(3)Th5 trigonal bipyramids, edges with two equivalent Se(4)Th5 trigonal bipyramids, and edges with four equivalent Se(2)Th5 trigonal bipyramids. In the second Se site, Se(2) is bonded to one Th(3), two equivalent Th(1), and two equivalent Th(2) atoms to form distorted SeTh5 trigonal bipyramids that share corners with two equivalent Se(1)Th4 tetrahedra, corners with two equivalent Se(3)Th5 trigonal bipyramids, corners with four equivalent Se(2)Th5 trigonal bipyramids, corners with five equivalent Se(4)Th5 trigonal bipyramids, edges with four equivalent Se(1)Th4 tetrahedra, edges with two equivalent Se(3)Th5 trigonal bipyramids, edges with two equivalent Se(4)Th5 trigonal bipyramids, and edges with four equivalent Se(2)Th5 trigonal bipyramids. In the third Se site, Se(3) is bonded to one Th(2) and four equivalent Th(3) atoms to form distorted SeTh5 trigonal bipyramids that share corners with five equivalent Se(1)Th4 tetrahedra, corners with two equivalent Se(2)Th5 trigonal bipyramids, corners with four equivalent Se(3)Th5 trigonal bipyramids, corners with four equivalent Se(4)Th5 trigonal bipyramids, edges with two equivalent Se(1)Th4 tetrahedra, edges with two equivalent Se(2)Th5 trigonal bipyramids, edges with two equivalent Se(4)Th5 trigonal bipyramids, and edges with four equivalent Se(3)Th5 trigonal bipyramids. In the fourth Se site, Se(4) is bonded to one Th(3) and four equivalent Th(2) atoms to form distorted SeTh5 trigonal bipyramids that share corners with two equivalent Se(1)Th4 tetrahedra, corners with four equivalent Se(3)Th5 trigonal bipyramids, corners with four equivalent Se(4)Th5 trigonal bipyramids, corners with five equivalent Se(2)Th5 trigonal bipyramids, edges with two equivalent Se(1)Th4 tetrahedra, edges with two equivalent Se(2)Th5 trigonal bipyramids, edges with two equivalent Se(3)Th5 trigonal bipyramids, and edges with four equivalent Se(4)Th5 trigonal bipyramids. is represented by the CIF card [CIF]
data_Th7Se12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.139
_cell_length_b   11.688
_cell_length_c   11.687
_cell_angle_alpha   119.995
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   489.688
_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
  Th  Th0  1  0.750  0.000  1.000  1.0
  Th  Th1  1  0.750  0.720  0.564  1.0
  Th  Th2  1  0.750  0.436  0.156  1.0
  Th  Th3  1  0.750  0.844  0.280  1.0
  Th  Th4  1  0.250  0.287  0.445  1.0
  Th  Th5  1  0.250  0.555  0.842  1.0
  Th  Th6  1  0.250  0.158  0.713  1.0
  Se  Se7  1  0.750  0.007  0.753  1.0
  Se  Se8  1  0.750  0.247  0.254  1.0
  Se  Se9  1  0.750  0.746  0.993  1.0
  Se  Se10  1  0.250  0.994  0.213  1.0
  Se  Se11  1  0.250  0.787  0.782  1.0
  Se  Se12  1  0.250  0.218  0.006  1.0
  Se  Se13  1  0.750  0.374  0.863  1.0
  Se  Se14  1  0.750  0.137  0.511  1.0
  Se  Se15  1  0.750  0.489  0.626  1.0
  Se  Se16  1  0.250  0.615  0.138  1.0
  Se  Se17  1  0.250  0.862  0.477  1.0
  Se  Se18  1  0.250  0.523  0.385  1.0
[/CIF]
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The structure described by Th7Se12 crystallizes in the hexagonal P-6 space group. There are three inequivalent Th sites. In the first Th site, Th(1) is bonded in a 9-coordinate geometry to three equivalent Se(1) and six equivalent Se(2) atoms. In the second Th site, Th(2) is bonded in a 8-coordinate geometry to one Se(1), one Se(3), two equivalent Se(2), and four equivalent Se(4) atoms. In the third Th site, Th(3) is bonded in a 8-coordinate geometry to one Se(2), one Se(4), two equivalent Se(1), and four equivalent Se(3) atoms. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to one Th(1), one Th(2), and two equivalent Th(3) atoms to form SeTh4 tetrahedra that share corners with four equivalent Se(1)Th4 tetrahedra, corners with two equivalent Se(2)Th5 trigonal bipyramids, corners with two equivalent Se(4)Th5 trigonal bipyramids, corners with five equivalent Se(3)Th5 trigonal bipyramids, edges with two equivalent Se(3)Th5 trigonal bipyramids, edges with two equivalent Se(4)Th5 trigonal bipyramids, and edges with four equivalent Se(2)Th5 trigonal bipyramids. In the second Se site, Se(2) is bonded to one Th(3), two equivalent Th(1), and two equivalent Th(2) atoms to form distorted SeTh5 trigonal bipyramids that share corners with two equivalent Se(1)Th4 tetrahedra, corners with two equivalent Se(3)Th5 trigonal bipyramids, corners with four equivalent Se(2)Th5 trigonal bipyramids, corners with five equivalent Se(4)Th5 trigonal bipyramids, edges with four equivalent Se(1)Th4 tetrahedra, edges with two equivalent Se(3)Th5 trigonal bipyramids, edges with two equivalent Se(4)Th5 trigonal bipyramids, and edges with four equivalent Se(2)Th5 trigonal bipyramids. In the third Se site, Se(3) is bonded to one Th(2) and four equivalent Th(3) atoms to form distorted SeTh5 trigonal bipyramids that share corners with five equivalent Se(1)Th4 tetrahedra, corners with two equivalent Se(2)Th5 trigonal bipyramids, corners with four equivalent Se(3)Th5 trigonal bipyramids, corners with four equivalent Se(4)Th5 trigonal bipyramids, edges with two equivalent Se(1)Th4 tetrahedra, edges with two equivalent Se(2)Th5 trigonal bipyramids, edges with two equivalent Se(4)Th5 trigonal bipyramids, and edges with four equivalent Se(3)Th5 trigonal bipyramids. In the fourth Se site, Se(4) is bonded to one Th(3) and four equivalent Th(2) atoms to form distorted SeTh5 trigonal bipyramids that share corners with two equivalent Se(1)Th4 tetrahedra, corners with four equivalent Se(3)Th5 trigonal bipyramids, corners with four equivalent Se(4)Th5 trigonal bipyramids, corners with five equivalent Se(2)Th5 trigonal bipyramids, edges with two equivalent Se(1)Th4 tetrahedra, edges with two equivalent Se(2)Th5 trigonal bipyramids, edges with two equivalent Se(3)Th5 trigonal bipyramids, and edges with four equivalent Se(4)Th5 trigonal bipyramids. is represented by the CIF card [CIF]
data_Th7Se12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.139
_cell_length_b   11.688
_cell_length_c   11.687
_cell_angle_alpha   119.995
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   489.688
_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
  Th  Th0  1  0.750  0.000  1.000  1.0
  Th  Th1  1  0.750  0.720  0.564  1.0
  Th  Th2  1  0.750  0.436  0.156  1.0
  Th  Th3  1  0.750  0.844  0.280  1.0
  Th  Th4  1  0.250  0.287  0.445  1.0
  Th  Th5  1  0.250  0.555  0.842  1.0
  Th  Th6  1  0.250  0.158  0.713  1.0
  Se  Se7  1  0.750  0.007  0.753  1.0
  Se  Se8  1  0.750  0.247  0.254  1.0
  Se  Se9  1  0.750  0.746  0.993  1.0
  Se  Se10  1  0.250  0.994  0.213  1.0
  Se  Se11  1  0.250  0.787  0.782  1.0
  Se  Se12  1  0.250  0.218  0.006  1.0
  Se  Se13  1  0.750  0.374  0.863  1.0
  Se  Se14  1  0.750  0.137  0.511  1.0
  Se  Se15  1  0.750  0.489  0.626  1.0
  Se  Se16  1  0.250  0.615  0.138  1.0
  Se  Se17  1  0.250  0.862  0.477  1.0
  Se  Se18  1  0.250  0.523  0.385  1.0
[/CIF]
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