data_TaTl2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   135.68
_cell_angle_beta   135.68
_cell_angle_gamma   64.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTl2Ni
_chemical_formula_sum   'Ta1 Tl2 Ni1'
_cell_volume   77.86
_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  Ta1  1  0.06  0.0  0.3  1.0
  Tl  Tl2  1  0.0  0.0  0.61  1.0
  Tl  Tl3  1  0.0  0.06  0.3  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0

data_TaTl2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   5.45
_cell_angle_alpha   112.16
_cell_angle_beta   112.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTl2Ni
_chemical_formula_sum   'Ta1 Tl2 Ni1'
_cell_volume   77.86
_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  Ta0  1  0.3  0.25  0.25  1.0
  Tl  Tl1  1  0.25  0.3  0.25  1.0
  Tl  Tl2  1  0.61  0.61  0.61  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

Ta Tl Tl Ni
Ta Tl Tl Ni 0 2 o o o 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o o + 2 3 o o o 
TaNiTl2 is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one TaNiTl2 cluster. Ta(1) is bonded in a single-bond geometry to one Ni(1) and one Tl(2) atom. The Ta(1)-Ni(1) bond length is 1.46 Å. The Ta(1)-Tl(2) bond length is 0.32 Å. Ni(1) is bonded in a 3-coordinate geometry to one Ta(1), one Tl(1), and one Tl(2) atom. The Ni(1)-Tl(1) bond length is 2.13 Å. The Ni(1)-Tl(2) bond length is 1.46 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 1-coordinate geometry to one Ni(1) atom. In the second Tl site, Tl(2) is bonded in a single-bond geometry to one Ta(1) and one Ni(1) atom.