data_TlNiAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   7.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNiAu2
_chemical_formula_sum   'Tl1 Ni1 Au2'
_cell_volume   75.4
_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
  Tl  Tl3  1  0.0  0.0  0.79  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.58  0.58  0.12  1.0
  Au  Au1  1  0.58  0.58  0.47  1.0

data_TlNiAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   7.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlNiAu2
_chemical_formula_sum   'Tl2 Ni2 Au4'
_cell_volume   150.79
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Tl  Tl0  2  0.0  0.0  0.79  1.0
  Ni  Ni1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.08  0.5  0.12  1.0
  Au  Au3  2  0.08  0.5  0.47  1.0

Tl Ni Au Au
NiAu2Tl crystallizes in the monoclinic Cm space group. Ni(1) is bonded in a 5-coordinate geometry to four equivalent Au(1) and one Tl(1) atom. There are a spread of Ni(1)-Au(1) bond distances ranging from 2.09-2.72 Å. The Ni(1)-Tl(1) bond length is 1.56 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a 5-coordinate geometry to four equivalent Ni(1) and one Au(2) atom. The Au(1)-Au(2) bond length is 2.66 Å. In the second Au site, Au(2) is bonded in a 9-coordinate geometry to one Au(1), four equivalent Au(2), and four equivalent Tl(1) atoms. All Au(2)-Au(2) bond lengths are 3.15 Å. There are a spread of Au(2)-Tl(1) bond distances ranging from 3.10-3.56 Å. Tl(1) is bonded in a distorted single-bond geometry to one Ni(1) and four equivalent Au(2) atoms.