The crystal structure described by ThTm3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. Th(1) is bonded to four equivalent Tm(2) and eight equivalent Tm(1) atoms to form ThTm12 cuboctahedra that share corners with four equivalent Th(1)Tm12 cuboctahedra, corners with eight equivalent Tm(2)Tm8Th4 cuboctahedra, edges with eight equivalent Th(1)Tm12 cuboctahedra, edges with sixteen equivalent Tm(1)Tm8Th4 cuboctahedra, faces with four equivalent Th(1)Tm12 cuboctahedra, faces with six equivalent Tm(2)Tm8Th4 cuboctahedra, and faces with eight equivalent Tm(1)Tm8Th4 cuboctahedra. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to four equivalent Th(1), four equivalent Tm(1), and four equivalent Tm(2) atoms to form TmTm8Th4 cuboctahedra that share corners with twelve equivalent Tm(1)Tm8Th4 cuboctahedra, edges with eight equivalent Th(1)Tm12 cuboctahedra, edges with eight equivalent Tm(1)Tm8Th4 cuboctahedra, edges with eight equivalent Tm(2)Tm8Th4 cuboctahedra, faces with four equivalent Th(1)Tm12 cuboctahedra, faces with four equivalent Tm(2)Tm8Th4 cuboctahedra, and faces with ten equivalent Tm(1)Tm8Th4 cuboctahedra. In the second Tm site, Tm(2) is bonded to four equivalent Th(1) and eight equivalent Tm(1) atoms to form TmTm8Th4 cuboctahedra that share corners with four equivalent Tm(2)Tm8Th4 cuboctahedra, corners with eight equivalent Th(1)Tm12 cuboctahedra, edges with eight equivalent Tm(2)Tm8Th4 cuboctahedra, edges with sixteen equivalent Tm(1)Tm8Th4 cuboctahedra, faces with four equivalent Tm(2)Tm8Th4 cuboctahedra, faces with six equivalent Th(1)Tm12 cuboctahedra, and faces with eight equivalent Tm(1)Tm8Th4 cuboctahedra. is represented by the CIF card [CIF]
data_Tm3Th
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.026
_cell_length_b   6.026
_cell_length_c   6.026
_cell_angle_alpha   130.561
_cell_angle_beta   130.561
_cell_angle_gamma   72.511
_symmetry_Int_Tables_number   1
_cell_volume   123.452
_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
  Tm  Tm0  1  0.750  0.250  0.500  1.0
  Tm  Tm1  1  0.250  0.750  0.500  1.0
  Tm  Tm2  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 ThTm3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. Th(1) is bonded to four equivalent Tm(2) and eight equivalent Tm(1) atoms to form ThTm12 cuboctahedra that share corners with four equivalent Th(1)Tm12 cuboctahedra, corners with eight equivalent Tm(2)Tm8Th4 cuboctahedra, edges with eight equivalent Th(1)Tm12 cuboctahedra, edges with sixteen equivalent Tm(1)Tm8Th4 cuboctahedra, faces with four equivalent Th(1)Tm12 cuboctahedra, faces with six equivalent Tm(2)Tm8Th4 cuboctahedra, and faces with eight equivalent Tm(1)Tm8Th4 cuboctahedra. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to four equivalent Th(1), four equivalent Tm(1), and four equivalent Tm(2) atoms to form TmTm8Th4 cuboctahedra that share corners with twelve equivalent Tm(1)Tm8Th4 cuboctahedra, edges with eight equivalent Th(1)Tm12 cuboctahedra, edges with eight equivalent Tm(1)Tm8Th4 cuboctahedra, edges with eight equivalent Tm(2)Tm8Th4 cuboctahedra, faces with four equivalent Th(1)Tm12 cuboctahedra, faces with four equivalent Tm(2)Tm8Th4 cuboctahedra, and faces with ten equivalent Tm(1)Tm8Th4 cuboctahedra. In the second Tm site, Tm(2) is bonded to four equivalent Th(1) and eight equivalent Tm(1) atoms to form TmTm8Th4 cuboctahedra that share corners with four equivalent Tm(2)Tm8Th4 cuboctahedra, corners with eight equivalent Th(1)Tm12 cuboctahedra, edges with eight equivalent Tm(2)Tm8Th4 cuboctahedra, edges with sixteen equivalent Tm(1)Tm8Th4 cuboctahedra, faces with four equivalent Tm(2)Tm8Th4 cuboctahedra, faces with six equivalent Th(1)Tm12 cuboctahedra, and faces with eight equivalent Tm(1)Tm8Th4 cuboctahedra. is represented by the CIF card [CIF]
data_Tm3Th
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.026
_cell_length_b   6.026
_cell_length_c   6.026
_cell_angle_alpha   130.561
_cell_angle_beta   130.561
_cell_angle_gamma   72.511
_symmetry_Int_Tables_number   1
_cell_volume   123.452
_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
  Tm  Tm0  1  0.750  0.250  0.500  1.0
  Tm  Tm1  1  0.250  0.750  0.500  1.0
  Tm  Tm2  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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