The material described by Co3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to eight Co(1,1) and four equivalent Al(1) atoms to form CoAl4Co8 cuboctahedra that share corners with four equivalent Al(1)Co12 cuboctahedra; corners with fourteen Co(1,1)Al4Co8 cuboctahedra; edges with six equivalent Al(1)Co12 cuboctahedra; edges with twelve Co(1,1)Al4Co8 cuboctahedra; faces with four equivalent Al(1)Co12 cuboctahedra; and faces with sixteen Co(1,1)Al4Co8 cuboctahedra. In the second Co site, Co(1) is bonded to eight Co(1,1) and four equivalent Al(1) atoms to form CoAl4Co8 cuboctahedra that share corners with four equivalent Al(1)Co12 cuboctahedra; corners with fourteen Co(1,1)Al4Co8 cuboctahedra; edges with six equivalent Al(1)Co12 cuboctahedra; edges with twelve Co(1,1)Al4Co8 cuboctahedra; faces with four equivalent Al(1)Co12 cuboctahedra; and faces with sixteen Co(1,1)Al4Co8 cuboctahedra. Al(1) is bonded to twelve Co(1,1) atoms to form AlCo12 cuboctahedra that share corners with six equivalent Al(1)Co12 cuboctahedra; corners with twelve Co(1,1)Al4Co8 cuboctahedra; edges with eighteen Co(1,1)Al4Co8 cuboctahedra; faces with eight equivalent Al(1)Co12 cuboctahedra; and faces with twelve Co(1,1)Al4Co8 cuboctahedra. is represented by the CIF card [CIF]
data_AlCo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.074
_cell_length_b   5.074
_cell_length_c   4.086
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   91.108
_cell_formula_units_Z   2
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
  Al  Al0  1  0.333  0.667  0.750  1.0
  Al  Al1  1  0.667  0.333  0.250  1.0
  Co  Co2  1  0.835  0.165  0.750  1.0
  Co  Co3  1  0.835  0.670  0.750  1.0
  Co  Co4  1  0.330  0.165  0.750  1.0
  Co  Co5  1  0.165  0.835  0.250  1.0
  Co  Co6  1  0.165  0.330  0.250  1.0
  Co  Co7  1  0.670  0.835  0.250  1.0
[/CIF]
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The material described by Co3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to eight Co(1,1) and four equivalent Al(1) atoms to form CoAl4Co8 cuboctahedra that share corners with four equivalent Al(1)Co12 cuboctahedra; corners with fourteen Co(1,1)Al4Co8 cuboctahedra; edges with six equivalent Al(1)Co12 cuboctahedra; edges with twelve Co(1,1)Al4Co8 cuboctahedra; faces with four equivalent Al(1)Co12 cuboctahedra; and faces with sixteen Co(1,1)Al4Co8 cuboctahedra. In the second Co site, Co(1) is bonded to eight Co(1,1) and four equivalent Al(1) atoms to form CoAl4Co8 cuboctahedra that share corners with four equivalent Al(1)Co12 cuboctahedra; corners with fourteen Co(1,1)Al4Co8 cuboctahedra; edges with six equivalent Al(1)Co12 cuboctahedra; edges with twelve Co(1,1)Al4Co8 cuboctahedra; faces with four equivalent Al(1)Co12 cuboctahedra; and faces with sixteen Co(1,1)Al4Co8 cuboctahedra. Al(1) is bonded to twelve Co(1,1) atoms to form AlCo12 cuboctahedra that share corners with six equivalent Al(1)Co12 cuboctahedra; corners with twelve Co(1,1)Al4Co8 cuboctahedra; edges with eighteen Co(1,1)Al4Co8 cuboctahedra; faces with eight equivalent Al(1)Co12 cuboctahedra; and faces with twelve Co(1,1)Al4Co8 cuboctahedra. is represented by the CIF card [CIF]
data_AlCo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.074
_cell_length_b   5.074
_cell_length_c   4.086
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   91.108
_cell_formula_units_Z   2
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
  Al  Al0  1  0.333  0.667  0.750  1.0
  Al  Al1  1  0.667  0.333  0.250  1.0
  Co  Co2  1  0.835  0.165  0.750  1.0
  Co  Co3  1  0.835  0.670  0.750  1.0
  Co  Co4  1  0.330  0.165  0.750  1.0
  Co  Co5  1  0.165  0.835  0.250  1.0
  Co  Co6  1  0.165  0.330  0.250  1.0
  Co  Co7  1  0.670  0.835  0.250  1.0
[/CIF]
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