data_TlNi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   131.8
_cell_angle_beta   131.8
_cell_angle_gamma   70.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNi2Ir
_chemical_formula_sum   'Tl1 Ni2 Ir1'
_cell_volume   58.36
_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  0.94  0.0  0.94  1.0
  Ni  Ni1  1  0.0  0.94  0.94  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.88  1.0

data_TlNi2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   3.88
_cell_length_c   4.75
_cell_angle_alpha   114.1
_cell_angle_beta   114.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNi2Ir
_chemical_formula_sum   'Tl1 Ni2 Ir1'
_cell_volume   58.36
_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  0.94  1.0  1.0  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  1.0  0.94  1.0  1.0
  Ir  Ir3  1  0.88  0.88  0.88  1.0

Tl Ni Ni Ir
IrNi2Tl is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one IrNi2Tl cluster. Ir(1) is bonded in a 2-coordinate geometry to one Ni(1) and one Tl(1) atom. The Ir(1)-Ni(1) bond length is 0.53 Å. The Ir(1)-Tl(1) bond length is 0.53 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted T-shaped geometry to one Ir(1), one Ni(2), and one Tl(1) atom. The Ni(1)-Ni(2) bond length is 0.24 Å. The Ni(1)-Tl(1) bond length is 0.33 Å. In the second Ni site, Ni(2) is bonded in a distorted L-shaped geometry to one Ni(1) and one Tl(1) atom. The Ni(2)-Tl(1) bond length is 0.24 Å. Tl(1) is bonded in a 3-coordinate geometry to one Ir(1), one Ni(1), and one Ni(2) atom.