The crystal structure described by UThAl6 crystallizes in the hexagonal P-6m2 space group. U(1) is bonded to six equivalent Al(1) and six equivalent Al(2) atoms to form distorted UAl12 cuboctahedra that share corners with six equivalent U(1)Al12 cuboctahedra, faces with two equivalent U(1)Al12 cuboctahedra, and faces with six equivalent Th(1)Al12 cuboctahedra. Th(1) is bonded to six equivalent Al(1) and six equivalent Al(2) atoms to form distorted ThAl12 cuboctahedra that share corners with six equivalent Th(1)Al12 cuboctahedra, faces with two equivalent Th(1)Al12 cuboctahedra, and faces with six equivalent U(1)Al12 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to two equivalent U(1), two equivalent Th(1), two equivalent Al(1), and four equivalent Al(2) atoms. In the second Al site, Al(2) is bonded in a 10-coordinate geometry to two equivalent U(1), two equivalent Th(1), two equivalent Al(2), and four equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ThUAl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.367
_cell_length_b   6.367
_cell_length_c   4.602
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   161.577
_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  0.667  0.333  0.000  1.0
  U  U1  1  0.000  0.000  0.500  1.0
  Al  Al2  1  0.184  0.816  0.000  1.0
  Al  Al3  1  0.184  0.369  0.000  1.0
  Al  Al4  1  0.631  0.816  0.000  1.0
  Al  Al5  1  0.478  0.522  0.500  1.0
  Al  Al6  1  0.478  0.955  0.500  1.0
  Al  Al7  1  0.045  0.522  0.500  1.0
[/CIF]
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The crystal structure described by UThAl6 crystallizes in the hexagonal P-6m2 space group. U(1) is bonded to six equivalent Al(1) and six equivalent Al(2) atoms to form distorted UAl12 cuboctahedra that share corners with six equivalent U(1)Al12 cuboctahedra, faces with two equivalent U(1)Al12 cuboctahedra, and faces with six equivalent Th(1)Al12 cuboctahedra. Th(1) is bonded to six equivalent Al(1) and six equivalent Al(2) atoms to form distorted ThAl12 cuboctahedra that share corners with six equivalent Th(1)Al12 cuboctahedra, faces with two equivalent Th(1)Al12 cuboctahedra, and faces with six equivalent U(1)Al12 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to two equivalent U(1), two equivalent Th(1), two equivalent Al(1), and four equivalent Al(2) atoms. In the second Al site, Al(2) is bonded in a 10-coordinate geometry to two equivalent U(1), two equivalent Th(1), two equivalent Al(2), and four equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ThUAl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.367
_cell_length_b   6.367
_cell_length_c   4.602
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   161.577
_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  0.667  0.333  0.000  1.0
  U  U1  1  0.000  0.000  0.500  1.0
  Al  Al2  1  0.184  0.816  0.000  1.0
  Al  Al3  1  0.184  0.369  0.000  1.0
  Al  Al4  1  0.631  0.816  0.000  1.0
  Al  Al5  1  0.478  0.522  0.500  1.0
  Al  Al6  1  0.478  0.955  0.500  1.0
  Al  Al7  1  0.045  0.522  0.500  1.0
[/CIF]
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