data_TlNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNi3
_chemical_formula_sum   'Tl2 Ni6'
_cell_volume   110.1
_cell_formula_units_Z   2
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  Tl6  1  0.4  0.4  0.4  1.0
  Tl  Tl7  1  0.0  0.0  0.0  1.0
  Ni  Ni0  1  0.2  0.0  0.4  1.0
  Ni  Ni1  1  0.59  0.0  0.4  1.0
  Ni  Ni2  1  0.4  0.2  0.0  1.0
  Ni  Ni3  1  0.4  0.59  0.0  1.0
  Ni  Ni4  1  0.0  0.4  0.59  1.0
  Ni  Ni5  1  0.0  0.4  0.2  1.0

data_TlNi3
_symmetry_space_group_name_H-M   R3
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   8.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   TlNi3
_chemical_formula_sum   'Tl6 Ni18'
_cell_volume   330.31
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  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'
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  3  0.0  0.0  0.0  1.0
  Tl  Tl1  3  0.0  0.0  0.4  1.0
  Ni  Ni2  9  0.0  0.8  0.2  1.0
  Ni  Ni3  9  0.0  0.4  1.0  1.0

Tl Tl Ni Ni Ni Ni Ni Ni
Ni3Tl is alpha Po structured and crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of three Ni3Tl clusters. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 3-coordinate geometry to one Ni(2), one Tl(1), and one Tl(2) atom. The Ni(1)-Ni(2) bond length is 1.90 Å. The Ni(1)-Tl(1) bond length is 2.12 Å. The Ni(1)-Tl(2) bond length is 2.12 Å. In the second Ni site, Ni(2) is bonded in a 2-coordinate geometry to one Ni(1) and one Tl(1) atom. The Ni(2)-Tl(1) bond length is 2.12 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 6-coordinate geometry to three equivalent Ni(1) and three equivalent Ni(2) atoms. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to three equivalent Ni(1) atoms.