data_TlInNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   6.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlInNi2
_chemical_formula_sum   'Tl1 In1 Ni2'
_cell_volume   65.84
_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  0.0  0.0  0.21  1.0
  In  In0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.6  0.6  0.48  1.0
  Ni  Ni2  1  0.6  0.6  0.95  1.0

data_TlInNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   6.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlInNi2
_chemical_formula_sum   'Tl2 In2 Ni4'
_cell_volume   131.67
_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  0.21  1.0
  In  In1  2  0.0  0.0  0.0  1.0
  Ni  Ni2  2  0.1  0.5  0.48  1.0
  Ni  Ni3  2  0.1  0.5  0.95  1.0

Tl In Ni Ni
Ni2TlIn crystallizes in the monoclinic Cm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 5-coordinate geometry to one Ni(2) and four equivalent Tl(1) atoms. The Ni(1)-Ni(2) bond length is 3.03 Å. There are a spread of Ni(1)-Tl(1) bond distances ranging from 2.48-3.21 Å. In the second Ni site, Ni(2) is bonded in a 3-coordinate geometry to one Ni(1) and three equivalent In(1) atoms. There is one shorter (1.84 Å) and two longer (2.34 Å) Ni(2)-In(1) bond lengths. Tl(1) is bonded in a distorted single-bond geometry to four equivalent Ni(1) and one In(1) atom. The Tl(1)-In(1) bond length is 1.35 Å. In(1) is bonded in a 1-coordinate geometry to three equivalent Ni(2) and one Tl(1) atom.