data_TlNi2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   3.04
_cell_angle_alpha   91.39
_cell_angle_beta   91.39
_cell_angle_gamma   100.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNi2Au
_chemical_formula_sum   'Tl1 Ni2 Au1'
_cell_volume   61.84
_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  0.91  0.0  0.0  1.0
  Ni  Ni1  1  0.4  0.25  0.52  1.0
  Ni  Ni2  1  0.4  0.75  0.52  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_TlNi2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   100.38
_cell_angle_beta   91.39
_cell_angle_gamma   91.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNi2Au
_chemical_formula_sum   'Tl1 Ni2 Au1'
_cell_volume   61.84
_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  Tl0  1  0.0  0.91  0.0  1.0
  Ni  Ni1  1  0.52  0.4  0.25  1.0
  Ni  Ni2  1  0.52  0.4  0.75  1.0
  Au  Au3  1  0.0  0.0  0.0  1.0

Tl Ni Ni Au
Tl Ni Ni Au 0 3 + o o 0 1 + o o 0 1 + o - 0 2 o - o 0 2 o - - 1 3 o o o 1 3 o o + 1 2 o o o 1 2 o - o 2 3 o + o 2 3 o + + 
Ni2AuTl crystallizes in the triclinic P1 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 2-coordinate geometry to two equivalent Ni(2) and two equivalent Au(1) atoms. There is one shorter (2.24 Å) and one longer (2.30 Å) Ni(1)-Ni(2) bond length. There is one shorter (2.48 Å) and one longer (2.49 Å) Ni(1)-Au(1) bond length. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to two equivalent Ni(1), two equivalent Au(1), and two equivalent Tl(1) atoms. There is one shorter (2.74 Å) and one longer (2.79 Å) Ni(2)-Au(1) bond length. There is one shorter (2.77 Å) and one longer (2.93 Å) Ni(2)-Tl(1) bond length. Au(1) is bonded in a single-bond geometry to two equivalent Ni(1), two equivalent Ni(2), and one Tl(1) atom. The Au(1)-Tl(1) bond length is 0.40 Å. Tl(1) is bonded in a single-bond geometry to two equivalent Ni(2) and one Au(1) atom.