The material described by ThLu3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. Th(1) is bonded to four equivalent Lu(2) and eight equivalent Lu(1) atoms to form ThLu12 cuboctahedra that share corners with four equivalent Th(1)Lu12 cuboctahedra, corners with eight equivalent Lu(2)Lu8Th4 cuboctahedra, edges with eight equivalent Th(1)Lu12 cuboctahedra, edges with sixteen equivalent Lu(1)Lu8Th4 cuboctahedra, faces with four equivalent Th(1)Lu12 cuboctahedra, faces with six equivalent Lu(2)Lu8Th4 cuboctahedra, and faces with eight equivalent Lu(1)Lu8Th4 cuboctahedra. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to four equivalent Th(1), four equivalent Lu(1), and four equivalent Lu(2) atoms to form LuLu8Th4 cuboctahedra that share corners with twelve equivalent Lu(1)Lu8Th4 cuboctahedra, edges with eight equivalent Th(1)Lu12 cuboctahedra, edges with eight equivalent Lu(1)Lu8Th4 cuboctahedra, edges with eight equivalent Lu(2)Lu8Th4 cuboctahedra, faces with four equivalent Th(1)Lu12 cuboctahedra, faces with four equivalent Lu(2)Lu8Th4 cuboctahedra, and faces with ten equivalent Lu(1)Lu8Th4 cuboctahedra. In the second Lu site, Lu(2) is bonded to four equivalent Th(1) and eight equivalent Lu(1) atoms to form LuLu8Th4 cuboctahedra that share corners with four equivalent Lu(2)Lu8Th4 cuboctahedra, corners with eight equivalent Th(1)Lu12 cuboctahedra, edges with eight equivalent Lu(2)Lu8Th4 cuboctahedra, edges with sixteen equivalent Lu(1)Lu8Th4 cuboctahedra, faces with four equivalent Lu(2)Lu8Th4 cuboctahedra, faces with six equivalent Th(1)Lu12 cuboctahedra, and faces with eight equivalent Lu(1)Lu8Th4 cuboctahedra. is represented by the CIF card [CIF]
data_Lu3Th
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.991
_cell_length_b   5.991
_cell_length_c   5.991
_cell_angle_alpha   130.610
_cell_angle_beta   130.610
_cell_angle_gamma   72.433
_symmetry_Int_Tables_number   1
_cell_volume   121.145
_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
  Lu  Lu0  1  0.750  0.250  0.500  1.0
  Lu  Lu1  1  0.250  0.750  0.500  1.0
  Lu  Lu2  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 material described by ThLu3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. Th(1) is bonded to four equivalent Lu(2) and eight equivalent Lu(1) atoms to form ThLu12 cuboctahedra that share corners with four equivalent Th(1)Lu12 cuboctahedra, corners with eight equivalent Lu(2)Lu8Th4 cuboctahedra, edges with eight equivalent Th(1)Lu12 cuboctahedra, edges with sixteen equivalent Lu(1)Lu8Th4 cuboctahedra, faces with four equivalent Th(1)Lu12 cuboctahedra, faces with six equivalent Lu(2)Lu8Th4 cuboctahedra, and faces with eight equivalent Lu(1)Lu8Th4 cuboctahedra. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to four equivalent Th(1), four equivalent Lu(1), and four equivalent Lu(2) atoms to form LuLu8Th4 cuboctahedra that share corners with twelve equivalent Lu(1)Lu8Th4 cuboctahedra, edges with eight equivalent Th(1)Lu12 cuboctahedra, edges with eight equivalent Lu(1)Lu8Th4 cuboctahedra, edges with eight equivalent Lu(2)Lu8Th4 cuboctahedra, faces with four equivalent Th(1)Lu12 cuboctahedra, faces with four equivalent Lu(2)Lu8Th4 cuboctahedra, and faces with ten equivalent Lu(1)Lu8Th4 cuboctahedra. In the second Lu site, Lu(2) is bonded to four equivalent Th(1) and eight equivalent Lu(1) atoms to form LuLu8Th4 cuboctahedra that share corners with four equivalent Lu(2)Lu8Th4 cuboctahedra, corners with eight equivalent Th(1)Lu12 cuboctahedra, edges with eight equivalent Lu(2)Lu8Th4 cuboctahedra, edges with sixteen equivalent Lu(1)Lu8Th4 cuboctahedra, faces with four equivalent Lu(2)Lu8Th4 cuboctahedra, faces with six equivalent Th(1)Lu12 cuboctahedra, and faces with eight equivalent Lu(1)Lu8Th4 cuboctahedra. is represented by the CIF card [CIF]
data_Lu3Th
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.991
_cell_length_b   5.991
_cell_length_c   5.991
_cell_angle_alpha   130.610
_cell_angle_beta   130.610
_cell_angle_gamma   72.433
_symmetry_Int_Tables_number   1
_cell_volume   121.145
_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
  Lu  Lu0  1  0.750  0.250  0.500  1.0
  Lu  Lu1  1  0.250  0.750  0.500  1.0
  Lu  Lu2  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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