data_Ta12Au17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.87
_cell_length_b   8.87
_cell_length_c   8.87
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta12Au17
_chemical_formula_sum   'Ta12 Au17'
_cell_volume   536.7
_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
  Ta  Ta17  1  0.13  0.83  0.13  1.0
  Ta  Ta18  1  0.99  0.95  0.99  1.0
  Ta  Ta19  1  0.01  0.29  0.99  1.0
  Ta  Ta20  1  0.99  0.29  0.01  1.0
  Ta  Ta21  1  0.01  0.99  0.29  1.0
  Ta  Ta22  1  0.99  0.01  0.29  1.0
  Ta  Ta23  1  0.99  0.99  0.95  1.0
  Ta  Ta24  1  0.13  0.13  0.83  1.0
  Ta  Ta25  1  0.29  0.99  0.01  1.0
  Ta  Ta26  1  0.29  0.01  0.99  1.0
  Ta  Ta27  1  0.83  0.13  0.13  1.0
  Ta  Ta28  1  0.95  0.99  0.99  1.0
  Au  Au0  1  0.4  0.66  0.4  1.0
  Au  Au1  1  0.72  0.54  0.72  1.0
  Au  Au2  1  0.4  0.58  0.6  1.0
  Au  Au3  1  0.6  0.58  0.4  1.0
  Au  Au4  1  0.4  0.6  0.58  1.0
  Au  Au5  1  0.6  0.4  0.58  1.0
  Au  Au6  1  0.72  0.72  0.54  1.0
  Au  Au7  1  0.4  0.4  0.66  1.0
  Au  Au8  1  0.58  0.6  0.4  1.0
  Au  Au9  1  0.58  0.4  0.6  1.0
  Au  Au10  1  0.66  0.4  0.4  1.0
  Au  Au11  1  0.54  0.72  0.72  1.0
  Au  Au12  1  0.66  0.34  0.66  1.0
  Au  Au13  1  0.46  0.46  0.46  1.0
  Au  Au14  1  0.66  0.66  0.34  1.0
  Au  Au15  1  0.34  0.66  0.66  1.0
  Au  Au16  1  0.0  0.0  0.0  1.0

data_Ta12Au17
_symmetry_space_group_name_H-M   R3m
_cell_length_a   14.48
_cell_length_b   14.48
_cell_length_c   8.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ta12Au17
_chemical_formula_sum   'Ta36 Au51'
_cell_volume   1610.1
_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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Ta  Ta0  18  0.19  0.09  0.1  1.0
  Ta  Ta1  9  0.01  0.03  0.98  1.0
  Ta  Ta2  9  0.1  0.2  0.03  1.0
  Au  Au3  18  0.06  0.13  0.53  1.0
  Au  Au4  9  0.06  0.12  0.66  1.0
  Au  Au5  9  0.11  0.21  0.55  1.0
  Au  Au6  9  0.17  0.09  0.48  1.0
  Au  Au7  3  0.0  0.0  0.0  1.0
  Au  Au8  3  0.0  0.0  0.46  1.0

Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Ta Au Au Au Au Au Au Au Au Au Au Au Au Au Au Au Au Au
Ta12Au17 crystallizes in the trigonal R3m space group. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 5-coordinate geometry to one Ta(2), two equivalent Ta(3), one Au(1), and one Au(2) atom. The Ta(1)-Ta(2) bond length is 2.23 Å. Both Ta(1)-Ta(3) bond lengths are 2.40 Å. The Ta(1)-Au(1) bond length is 3.83 Å. The Ta(1)-Au(2) bond length is 3.41 Å. In the second Ta site, Ta(2) is bonded in a single-bond geometry to one Ta(1) and one Au(6) atom. The Ta(2)-Au(6) bond length is 0.40 Å. In the third Ta site, Ta(3) is bonded in a single-bond geometry to one Ta(1) and one Ta(3) atom. The Ta(3)-Ta(3) bond length is 0.32 Å. There are six inequivalent Au sites. In the first Au site, Au(1) is bonded in a distorted L-shaped geometry to one Ta(1), one Au(5), and two equivalent Au(3) atoms. The Au(1)-Au(5) bond length is 2.18 Å. Both Au(1)-Au(3) bond lengths are 1.86 Å. In the second Au site, Au(2) is bonded in a 2-coordinate geometry to one Ta(1) and two equivalent Au(3) atoms. Both Au(2)-Au(3) bond lengths are 1.19 Å. In the third Au site, Au(3) is bonded in a single-bond geometry to one Au(1), one Au(2), one Au(3), one Au(4), and one Au(5) atom. The Au(3)-Au(3) bond length is 0.30 Å. The Au(3)-Au(4) bond length is 1.05 Å. The Au(3)-Au(5) bond length is 1.75 Å. In the fourth Au site, Au(4) is bonded in a 2-coordinate geometry to two equivalent Au(3) atoms. In the fifth Au site, Au(5) is bonded in a 9-coordinate geometry to three equivalent Au(1) and six equivalent Au(3) atoms. In the sixth Au site, Au(6) is bonded in a distorted T-shaped geometry to three equivalent Ta(2) atoms.