data_TlInNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   7.13
_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   71.41
_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  0.58  0.58  0.14  1.0
  In  In0  1  0.0  0.0  0.87  1.0
  Ni  Ni1  1  0.58  0.58  0.23  1.0
  Ni  Ni2  1  0.0  0.0  0.45  1.0

data_TlInNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   7.13
_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   142.81
_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  0.08  0.5  0.14  1.0
  In  In1  2  0.0  0.0  0.87  1.0
  Ni  Ni2  2  0.0  0.0  0.45  1.0
  Ni  Ni3  2  0.08  0.5  0.23  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 single-bond geometry to four equivalent Ni(2) and one Tl(1) atom. There are a spread of Ni(1)-Ni(2) bond distances ranging from 2.43-3.03 Å. The Ni(1)-Tl(1) bond length is 0.63 Å. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to four equivalent Ni(1), four equivalent Ni(2), and one In(1) atom. All Ni(2)-Ni(2) bond lengths are 3.16 Å. The Ni(2)-In(1) bond length is 3.02 Å. Tl(1) is bonded in a single-bond geometry to one Ni(1) and four equivalent In(1) atoms. There are a spread of Tl(1)-In(1) bond distances ranging from 2.69-3.24 Å. In(1) is bonded in a 9-coordinate geometry to one Ni(2), four equivalent Tl(1), and four equivalent In(1) atoms. All In(1)-In(1) bond lengths are 3.16 Å.