The crystal structure described by ThCe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Th(1) is bonded to four equivalent Ce(2) and eight equivalent Ce(1) atoms to form ThCe12 cuboctahedra that share corners with four equivalent Th(1)Ce12 cuboctahedra, corners with eight equivalent Ce(2)Ce8Th4 cuboctahedra, edges with eight equivalent Th(1)Ce12 cuboctahedra, edges with sixteen equivalent Ce(1)Ce8Th4 cuboctahedra, faces with four equivalent Th(1)Ce12 cuboctahedra, faces with six equivalent Ce(2)Ce8Th4 cuboctahedra, and faces with eight equivalent Ce(1)Ce8Th4 cuboctahedra. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to four equivalent Th(1), four equivalent Ce(1), and four equivalent Ce(2) atoms to form CeCe8Th4 cuboctahedra that share corners with twelve equivalent Ce(1)Ce8Th4 cuboctahedra, edges with eight equivalent Th(1)Ce12 cuboctahedra, edges with eight equivalent Ce(1)Ce8Th4 cuboctahedra, edges with eight equivalent Ce(2)Ce8Th4 cuboctahedra, faces with four equivalent Th(1)Ce12 cuboctahedra, faces with four equivalent Ce(2)Ce8Th4 cuboctahedra, and faces with ten equivalent Ce(1)Ce8Th4 cuboctahedra. In the second Ce site, Ce(2) is bonded to four equivalent Th(1) and eight equivalent Ce(1) atoms to form CeCe8Th4 cuboctahedra that share corners with four equivalent Ce(2)Ce8Th4 cuboctahedra, corners with eight equivalent Th(1)Ce12 cuboctahedra, edges with eight equivalent Ce(2)Ce8Th4 cuboctahedra, edges with sixteen equivalent Ce(1)Ce8Th4 cuboctahedra, faces with four equivalent Ce(2)Ce8Th4 cuboctahedra, faces with six equivalent Th(1)Ce12 cuboctahedra, and faces with eight equivalent Ce(1)Ce8Th4 cuboctahedra. is represented by the CIF card [CIF]
data_Ce3Th
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.857
_cell_length_b   5.857
_cell_length_c   5.857
_cell_angle_alpha   131.504
_cell_angle_beta   131.504
_cell_angle_gamma   71.013
_symmetry_Int_Tables_number   1
_cell_volume   110.364
_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
  Ce  Ce0  1  0.750  0.250  0.500  1.0
  Ce  Ce1  1  0.250  0.750  0.500  1.0
  Ce  Ce2  1  0.500  0.500  0.000  1.0
  Th  Th3  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by ThCe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Th(1) is bonded to four equivalent Ce(2) and eight equivalent Ce(1) atoms to form ThCe12 cuboctahedra that share corners with four equivalent Th(1)Ce12 cuboctahedra, corners with eight equivalent Ce(2)Ce8Th4 cuboctahedra, edges with eight equivalent Th(1)Ce12 cuboctahedra, edges with sixteen equivalent Ce(1)Ce8Th4 cuboctahedra, faces with four equivalent Th(1)Ce12 cuboctahedra, faces with six equivalent Ce(2)Ce8Th4 cuboctahedra, and faces with eight equivalent Ce(1)Ce8Th4 cuboctahedra. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to four equivalent Th(1), four equivalent Ce(1), and four equivalent Ce(2) atoms to form CeCe8Th4 cuboctahedra that share corners with twelve equivalent Ce(1)Ce8Th4 cuboctahedra, edges with eight equivalent Th(1)Ce12 cuboctahedra, edges with eight equivalent Ce(1)Ce8Th4 cuboctahedra, edges with eight equivalent Ce(2)Ce8Th4 cuboctahedra, faces with four equivalent Th(1)Ce12 cuboctahedra, faces with four equivalent Ce(2)Ce8Th4 cuboctahedra, and faces with ten equivalent Ce(1)Ce8Th4 cuboctahedra. In the second Ce site, Ce(2) is bonded to four equivalent Th(1) and eight equivalent Ce(1) atoms to form CeCe8Th4 cuboctahedra that share corners with four equivalent Ce(2)Ce8Th4 cuboctahedra, corners with eight equivalent Th(1)Ce12 cuboctahedra, edges with eight equivalent Ce(2)Ce8Th4 cuboctahedra, edges with sixteen equivalent Ce(1)Ce8Th4 cuboctahedra, faces with four equivalent Ce(2)Ce8Th4 cuboctahedra, faces with six equivalent Th(1)Ce12 cuboctahedra, and faces with eight equivalent Ce(1)Ce8Th4 cuboctahedra. is represented by the CIF card [CIF]
data_Ce3Th
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.857
_cell_length_b   5.857
_cell_length_c   5.857
_cell_angle_alpha   131.504
_cell_angle_beta   131.504
_cell_angle_gamma   71.013
_symmetry_Int_Tables_number   1
_cell_volume   110.364
_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
  Ce  Ce0  1  0.750  0.250  0.500  1.0
  Ce  Ce1  1  0.250  0.750  0.500  1.0
  Ce  Ce2  1  0.500  0.500  0.000  1.0
  Th  Th3  1  0.000  0.000  0.000  1.0
[/CIF]
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