The structure described by TaNi6Al is beta Cu3Ti-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Ta(1) is bonded to six equivalent Ni(1) and six Ni(2,2,2) atoms to form TaNi12 cuboctahedra that share corners with six equivalent Ta(1)Ni12 cuboctahedra; corners with twelve Ni(2,2)Ta2Al2Ni8 cuboctahedra; edges with six Ni(2,2,2)Ta2Al2Ni8 cuboctahedra; edges with twelve equivalent Ni(1)Ta2Al2Ni8 cuboctahedra; faces with two equivalent Ta(1)Ni12 cuboctahedra; faces with six equivalent Ni(1)Ta2Al2Ni8 cuboctahedra; faces with six Ni(2,2,2)Ta2Al2Ni8 cuboctahedra; and faces with six equivalent Al(1)Ni12 cuboctahedra. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Ta(1); four equivalent Ni(1); four Ni(2,2,2); and two equivalent Al(1) atoms to form distorted NiTa2Al2Ni8 cuboctahedra that share corners with twelve equivalent Ni(1)Ta2Al2Ni8 cuboctahedra; edges with four equivalent Ta(1)Ni12 cuboctahedra; edges with four equivalent Al(1)Ni12 cuboctahedra; edges with eight equivalent Ni(1)Ta2Al2Ni8 cuboctahedra; edges with eight Ni(2,2,2)Ta2Al2Ni8 cuboctahedra; faces with two equivalent Ta(1)Ni12 cuboctahedra; faces with two equivalent Al(1)Ni12 cuboctahedra; faces with four equivalent Ni(1)Ta2Al2Ni8 cuboctahedra; and faces with ten Ni(2,2,2)Ta2Al2Ni8 cuboctahedra. In the second Ni site, Ni(2) is bonded to two equivalent Ta(1); four equivalent Ni(1); four Ni(2,2); and two equivalent Al(1) atoms to form distorted NiTa2Al2Ni8 cuboctahedra that share corners with four equivalent Ta(1)Ni12 cuboctahedra; corners with fourteen Ni(2,2)Ta2Al2Ni8 cuboctahedra; edges with two equivalent Ta(1)Ni12 cuboctahedra; edges with four Ni(2,2)Ta2Al2Ni8 cuboctahedra; edges with four equivalent Al(1)Ni12 cuboctahedra; edges with eight equivalent Ni(1)Ta2Al2Ni8 cuboctahedra; faces with two equivalent Ta(1)Ni12 cuboctahedra; faces with two equivalent Al(1)Ni12 cuboctahedra; faces with six Ni(2,2,2)Ta2Al2Ni8 cuboctahedra; and faces with ten equivalent Ni(1)Ta2Al2Ni8 cuboctahedra. In the third Ni site, Ni(2) is bonded to two equivalent Ta(1); four equivalent Ni(1); four Ni(2,2); and two equivalent Al(1) atoms to form distorted NiTa2Al2Ni8 cuboctahedra that share corners with four equivalent Ta(1)Ni12 cuboctahedra; corners with fourteen Ni(2,2)Ta2Al2Ni8 cuboctahedra; edges with two equivalent Ta(1)Ni12 cuboctahedra; edges with four Ni(2,2)Ta2Al2Ni8 cuboctahedra; edges with four equivalent Al(1)Ni12 cuboctahedra; edges with eight equivalent Ni(1)Ta2Al2Ni8 cuboctahedra; faces with two equivalent Ta(1)Ni12 cuboctahedra; faces with two equivalent Al(1)Ni12 cuboctahedra; faces with six Ni(2,2,2)Ta2Al2Ni8 cuboctahedra; and faces with ten equivalent Ni(1)Ta2Al2Ni8 cuboctahedra. In the fourth Ni site, Ni(2) is bonded to two equivalent Ta(1); four equivalent Ni(1); four Ni(2,2); and two equivalent Al(1) atoms to form distorted NiTa2Al2Ni8 cuboctahedra that share corners with four equivalent Ta(1)Ni12 cuboctahedra; corners with fourteen Ni(2,2,2)Ta2Al2Ni8 cuboctahedra; edges with two equivalent Ta(1)Ni12 cuboctahedra; edges with four Ni(2,2)Ta2Al2Ni8 cuboctahedra; edges with four equivalent Al(1)Ni12 cuboctahedra; edges with eight equivalent Ni(1)Ta2Al2Ni8 cuboctahedra; faces with two equivalent Ta(1)Ni12 cuboctahedra; faces with two equivalent Al(1)Ni12 cuboctahedra; faces with six Ni(2,2)Ta2Al2Ni8 cuboctahedra; and faces with ten equivalent Ni(1)Ta2Al2Ni8 cuboctahedra. Al(1) is bonded to six equivalent Ni(1) and six Ni(2,2,2) atoms to form AlNi12 cuboctahedra that share corners with twelve equivalent Al(1)Ni12 cuboctahedra; edges with twelve equivalent Ni(1)Ta2Al2Ni8 cuboctahedra; edges with twelve Ni(2,2,2)Ta2Al2Ni8 cuboctahedra; faces with six equivalent Ta(1)Ni12 cuboctahedra; faces with six equivalent Ni(1)Ta2Al2Ni8 cuboctahedra; and faces with six Ni(2,2,2)Ta2Al2Ni8 cuboctahedra. is represented by the CIF file [CIF]
data_TaAlNi6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.072
_cell_length_b   5.072
_cell_length_c   8.218
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   183.105
_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
  Ta  Ta0  1  0.000  0.000  0.000  1.0
  Ta  Ta1  1  0.000  0.000  0.500  1.0
  Al  Al2  1  0.333  0.667  0.750  1.0
  Al  Al3  1  0.667  0.333  0.250  1.0
  Ni  Ni4  1  0.826  0.653  0.750  1.0
  Ni  Ni5  1  0.347  0.174  0.750  1.0
  Ni  Ni6  1  0.826  0.174  0.750  1.0
  Ni  Ni7  1  0.174  0.347  0.250  1.0
  Ni  Ni8  1  0.653  0.826  0.250  1.0
  Ni  Ni9  1  0.174  0.826  0.250  1.0
  Ni  Ni10  1  0.500  0.500  0.000  1.0
  Ni  Ni11  1  0.500  0.000  0.000  1.0
  Ni  Ni12  1  0.000  0.500  0.000  1.0
  Ni  Ni13  1  0.500  0.500  0.500  1.0
  Ni  Ni14  1  0.500  0.000  0.500  1.0
  Ni  Ni15  1  0.000  0.500  0.500  1.0
[/CIF]
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The structure described by TaNi6Al is beta Cu3Ti-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Ta(1) is bonded to six equivalent Ni(1) and six Ni(2,2,2) atoms to form TaNi12 cuboctahedra that share corners with six equivalent Ta(1)Ni12 cuboctahedra; corners with twelve Ni(2,2)Ta2Al2Ni8 cuboctahedra; edges with six Ni(2,2,2)Ta2Al2Ni8 cuboctahedra; edges with twelve equivalent Ni(1)Ta2Al2Ni8 cuboctahedra; faces with two equivalent Ta(1)Ni12 cuboctahedra; faces with six equivalent Ni(1)Ta2Al2Ni8 cuboctahedra; faces with six Ni(2,2,2)Ta2Al2Ni8 cuboctahedra; and faces with six equivalent Al(1)Ni12 cuboctahedra. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Ta(1); four equivalent Ni(1); four Ni(2,2,2); and two equivalent Al(1) atoms to form distorted NiTa2Al2Ni8 cuboctahedra that share corners with twelve equivalent Ni(1)Ta2Al2Ni8 cuboctahedra; edges with four equivalent Ta(1)Ni12 cuboctahedra; edges with four equivalent Al(1)Ni12 cuboctahedra; edges with eight equivalent Ni(1)Ta2Al2Ni8 cuboctahedra; edges with eight Ni(2,2,2)Ta2Al2Ni8 cuboctahedra; faces with two equivalent Ta(1)Ni12 cuboctahedra; faces with two equivalent Al(1)Ni12 cuboctahedra; faces with four equivalent Ni(1)Ta2Al2Ni8 cuboctahedra; and faces with ten Ni(2,2,2)Ta2Al2Ni8 cuboctahedra. In the second Ni site, Ni(2) is bonded to two equivalent Ta(1); four equivalent Ni(1); four Ni(2,2); and two equivalent Al(1) atoms to form distorted NiTa2Al2Ni8 cuboctahedra that share corners with four equivalent Ta(1)Ni12 cuboctahedra; corners with fourteen Ni(2,2)Ta2Al2Ni8 cuboctahedra; edges with two equivalent Ta(1)Ni12 cuboctahedra; edges with four Ni(2,2)Ta2Al2Ni8 cuboctahedra; edges with four equivalent Al(1)Ni12 cuboctahedra; edges with eight equivalent Ni(1)Ta2Al2Ni8 cuboctahedra; faces with two equivalent Ta(1)Ni12 cuboctahedra; faces with two equivalent Al(1)Ni12 cuboctahedra; faces with six Ni(2,2,2)Ta2Al2Ni8 cuboctahedra; and faces with ten equivalent Ni(1)Ta2Al2Ni8 cuboctahedra. In the third Ni site, Ni(2) is bonded to two equivalent Ta(1); four equivalent Ni(1); four Ni(2,2); and two equivalent Al(1) atoms to form distorted NiTa2Al2Ni8 cuboctahedra that share corners with four equivalent Ta(1)Ni12 cuboctahedra; corners with fourteen Ni(2,2)Ta2Al2Ni8 cuboctahedra; edges with two equivalent Ta(1)Ni12 cuboctahedra; edges with four Ni(2,2)Ta2Al2Ni8 cuboctahedra; edges with four equivalent Al(1)Ni12 cuboctahedra; edges with eight equivalent Ni(1)Ta2Al2Ni8 cuboctahedra; faces with two equivalent Ta(1)Ni12 cuboctahedra; faces with two equivalent Al(1)Ni12 cuboctahedra; faces with six Ni(2,2,2)Ta2Al2Ni8 cuboctahedra; and faces with ten equivalent Ni(1)Ta2Al2Ni8 cuboctahedra. In the fourth Ni site, Ni(2) is bonded to two equivalent Ta(1); four equivalent Ni(1); four Ni(2,2); and two equivalent Al(1) atoms to form distorted NiTa2Al2Ni8 cuboctahedra that share corners with four equivalent Ta(1)Ni12 cuboctahedra; corners with fourteen Ni(2,2,2)Ta2Al2Ni8 cuboctahedra; edges with two equivalent Ta(1)Ni12 cuboctahedra; edges with four Ni(2,2)Ta2Al2Ni8 cuboctahedra; edges with four equivalent Al(1)Ni12 cuboctahedra; edges with eight equivalent Ni(1)Ta2Al2Ni8 cuboctahedra; faces with two equivalent Ta(1)Ni12 cuboctahedra; faces with two equivalent Al(1)Ni12 cuboctahedra; faces with six Ni(2,2)Ta2Al2Ni8 cuboctahedra; and faces with ten equivalent Ni(1)Ta2Al2Ni8 cuboctahedra. Al(1) is bonded to six equivalent Ni(1) and six Ni(2,2,2) atoms to form AlNi12 cuboctahedra that share corners with twelve equivalent Al(1)Ni12 cuboctahedra; edges with twelve equivalent Ni(1)Ta2Al2Ni8 cuboctahedra; edges with twelve Ni(2,2,2)Ta2Al2Ni8 cuboctahedra; faces with six equivalent Ta(1)Ni12 cuboctahedra; faces with six equivalent Ni(1)Ta2Al2Ni8 cuboctahedra; and faces with six Ni(2,2,2)Ta2Al2Ni8 cuboctahedra. is represented by the CIF file [CIF]
data_TaAlNi6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.072
_cell_length_b   5.072
_cell_length_c   8.218
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   183.105
_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
  Ta  Ta0  1  0.000  0.000  0.000  1.0
  Ta  Ta1  1  0.000  0.000  0.500  1.0
  Al  Al2  1  0.333  0.667  0.750  1.0
  Al  Al3  1  0.667  0.333  0.250  1.0
  Ni  Ni4  1  0.826  0.653  0.750  1.0
  Ni  Ni5  1  0.347  0.174  0.750  1.0
  Ni  Ni6  1  0.826  0.174  0.750  1.0
  Ni  Ni7  1  0.174  0.347  0.250  1.0
  Ni  Ni8  1  0.653  0.826  0.250  1.0
  Ni  Ni9  1  0.174  0.826  0.250  1.0
  Ni  Ni10  1  0.500  0.500  0.000  1.0
  Ni  Ni11  1  0.500  0.000  0.000  1.0
  Ni  Ni12  1  0.000  0.500  0.000  1.0
  Ni  Ni13  1  0.500  0.500  0.500  1.0
  Ni  Ni14  1  0.500  0.000  0.500  1.0
  Ni  Ni15  1  0.000  0.500  0.500  1.0
[/CIF]
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