The material described by UThSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. U(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form USe6 octahedra that share corners with six equivalent U(1)Se6 octahedra, edges with four equivalent U(1)Se6 octahedra, and edges with eight equivalent Th(1)Se6 octahedra. The corner-sharing octahedra are not tilted. Th(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form ThSe6 octahedra that share corners with six equivalent Th(1)Se6 octahedra, edges with four equivalent Th(1)Se6 octahedra, and edges with eight equivalent U(1)Se6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent U(1) and four equivalent Th(1) atoms to form SeTh4U2 octahedra that share corners with six equivalent Se(1)Th4U2 octahedra, edges with four equivalent Se(1)Th4U2 octahedra, and edges with eight equivalent Se(2)Th2U4 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded to four equivalent U(1) and two equivalent Th(1) atoms to form SeTh2U4 octahedra that share corners with six equivalent Se(2)Th2U4 octahedra, edges with four equivalent Se(2)Th2U4 octahedra, and edges with eight equivalent Se(1)Th4U2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_ThUSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.179
_cell_length_b   4.179
_cell_length_c   5.919
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   103.350
_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  0.500  0.500  0.000  1.0
  U  U1  1  0.000  0.000  0.500  1.0
  Se  Se2  1  0.000  0.000  0.000  1.0
  Se  Se3  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by UThSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. U(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form USe6 octahedra that share corners with six equivalent U(1)Se6 octahedra, edges with four equivalent U(1)Se6 octahedra, and edges with eight equivalent Th(1)Se6 octahedra. The corner-sharing octahedra are not tilted. Th(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form ThSe6 octahedra that share corners with six equivalent Th(1)Se6 octahedra, edges with four equivalent Th(1)Se6 octahedra, and edges with eight equivalent U(1)Se6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent U(1) and four equivalent Th(1) atoms to form SeTh4U2 octahedra that share corners with six equivalent Se(1)Th4U2 octahedra, edges with four equivalent Se(1)Th4U2 octahedra, and edges with eight equivalent Se(2)Th2U4 octahedra. The corner-sharing octahedra are not tilted. In the second Se site, Se(2) is bonded to four equivalent U(1) and two equivalent Th(1) atoms to form SeTh2U4 octahedra that share corners with six equivalent Se(2)Th2U4 octahedra, edges with four equivalent Se(2)Th2U4 octahedra, and edges with eight equivalent Se(1)Th4U2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_ThUSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.179
_cell_length_b   4.179
_cell_length_c   5.919
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   103.350
_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  0.500  0.500  0.000  1.0
  U  U1  1  0.000  0.000  0.500  1.0
  Se  Se2  1  0.000  0.000  0.000  1.0
  Se  Se3  1  0.500  0.500  0.500  1.0
[/CIF]
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