data_Al4TcAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al4TcAu
_chemical_formula_sum   'Al4 Tc1 Au1'
_cell_volume   92.64
_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
  Al  Al0  1  0.49  0.49  0.69  1.0
  Al  Al1  1  0.49  0.69  0.49  1.0
  Al  Al2  1  0.69  0.49  0.49  1.0
  Al  Al3  1  0.69  0.69  0.69  1.0
  Tc  Tc5  1  0.0  0.0  0.0  1.0
  Au  Au4  1  0.39  0.39  0.39  1.0

data_Al4TcAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Al4TcAu
_chemical_formula_sum   'Al12 Tc3 Au3'
_cell_volume   277.93
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.07  0.13  0.44  1.0
  Al  Al1  3  0.0  0.0  0.31  1.0
  Tc  Tc2  3  0.0  0.0  0.0  1.0
  Au  Au3  3  0.0  0.0  0.61  1.0

Al Al Al Al Tc Au
TcAuAl4 crystallizes in the trigonal R3m space group. Tc(1) is bonded to three equivalent Au(1), three equivalent Al(2), and six equivalent Al(1) atoms to form distorted TcAl9Au3 cuboctahedra that share corners with three equivalent Au(1)Al9Tc3 cuboctahedra, edges with three equivalent Au(1)Al9Tc3 cuboctahedra, faces with three equivalent Au(1)Al9Tc3 cuboctahedra, and faces with six equivalent Tc(1)Al9Au3 cuboctahedra. All Tc(1)-Au(1) bond lengths are 3.01 Å. All Tc(1)-Al(2) bond lengths are 2.95 Å. All Tc(1)-Al(1) bond lengths are 3.01 Å. Au(1) is bonded to three equivalent Tc(1), three equivalent Al(2), and six equivalent Al(1) atoms to form distorted AuAl9Tc3 cuboctahedra that share corners with three equivalent Tc(1)Al9Au3 cuboctahedra, corners with six equivalent Au(1)Al9Tc3 cuboctahedra, edges with three equivalent Tc(1)Al9Au3 cuboctahedra, edges with six equivalent Au(1)Al9Tc3 cuboctahedra, and faces with three equivalent Tc(1)Al9Au3 cuboctahedra. All Au(1)-Al(2) bond lengths are 2.95 Å. There are three shorter (2.20 Å) and three longer (3.09 Å) Au(1)-Al(1) bond lengths. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 2-coordinate geometry to two equivalent Tc(1), two equivalent Au(1), one Al(2), and two equivalent Al(1) atoms. The Al(1)-Al(2) bond length is 1.78 Å. Both Al(1)-Al(1) bond lengths are 1.03 Å. In the second Al site, Al(2) is bonded in a distorted q6 geometry to three equivalent Tc(1), three equivalent Au(1), and three equivalent Al(1) atoms.