The crystal structure described by ThCoAl crystallizes in the hexagonal P-62m space group. Th(1) is bonded in a 11-coordinate geometry to one Co(2), four equivalent Co(1), and six equivalent Al(1) atoms. There are two inequivalent Co sites. In the first Co site, Co(2) is bonded in a 9-coordinate geometry to three equivalent Th(1) and six equivalent Al(1) atoms. In the second Co site, Co(1) is bonded in a 9-coordinate geometry to six equivalent Th(1) and three equivalent Al(1) atoms. Al(1) is bonded to six equivalent Th(1), two equivalent Co(1), two equivalent Co(2), and two equivalent Al(1) atoms to form a mixture of distorted face, edge, and corner-sharing AlTh6Al2Co4 cuboctahedra. is represented by the CIF card [CIF]
data_ThAlCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.956
_cell_length_b   6.956
_cell_length_c   4.033
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   169.005
_cell_formula_units_Z   3
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  0.578  0.000  0.000  1.0
  Th  Th1  1  0.000  0.578  0.000  1.0
  Th  Th2  1  0.422  0.422  0.000  1.0
  Al  Al3  1  0.225  0.000  0.500  1.0
  Al  Al4  1  1.000  0.225  0.500  1.0
  Al  Al5  1  0.775  0.775  0.500  1.0
  Co  Co6  1  0.333  0.667  0.500  1.0
  Co  Co7  1  0.667  0.333  0.500  1.0
  Co  Co8  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by ThCoAl crystallizes in the hexagonal P-62m space group. Th(1) is bonded in a 11-coordinate geometry to one Co(2), four equivalent Co(1), and six equivalent Al(1) atoms. There are two inequivalent Co sites. In the first Co site, Co(2) is bonded in a 9-coordinate geometry to three equivalent Th(1) and six equivalent Al(1) atoms. In the second Co site, Co(1) is bonded in a 9-coordinate geometry to six equivalent Th(1) and three equivalent Al(1) atoms. Al(1) is bonded to six equivalent Th(1), two equivalent Co(1), two equivalent Co(2), and two equivalent Al(1) atoms to form a mixture of distorted face, edge, and corner-sharing AlTh6Al2Co4 cuboctahedra. is represented by the CIF card [CIF]
data_ThAlCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.956
_cell_length_b   6.956
_cell_length_c   4.033
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   169.005
_cell_formula_units_Z   3
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  0.578  0.000  0.000  1.0
  Th  Th1  1  0.000  0.578  0.000  1.0
  Th  Th2  1  0.422  0.422  0.000  1.0
  Al  Al3  1  0.225  0.000  0.500  1.0
  Al  Al4  1  1.000  0.225  0.500  1.0
  Al  Al5  1  0.775  0.775  0.500  1.0
  Co  Co6  1  0.333  0.667  0.500  1.0
  Co  Co7  1  0.667  0.333  0.500  1.0
  Co  Co8  1  0.000  0.000  0.000  1.0
[/CIF]
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