data_Na2TlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.65
_cell_length_b   10.65
_cell_length_c   10.65
_cell_angle_alpha   17.34
_cell_angle_beta   17.34
_cell_angle_gamma   17.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TlNi
_chemical_formula_sum   'Na2 Tl1 Ni1'
_cell_volume   93.54
_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
  Na  Na0  1  0.0  0.0  0.15  1.0
  Na  Na1  1  0.0  0.0  0.3  1.0
  Tl  Tl3  1  0.0  0.0  0.73  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0

data_Na2TlNi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.56
_cell_length_b   3.21
_cell_length_c   10.65
_cell_angle_alpha   90.0
_cell_angle_beta   100.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2TlNi
_chemical_formula_sum   'Na4 Tl2 Ni2'
_cell_volume   187.09
_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
  Na  Na0  2  0.0  0.0  0.7  1.0
  Na  Na1  2  0.0  0.0  0.85  1.0
  Tl  Tl2  2  0.0  0.0  0.27  1.0
  Ni  Ni3  2  0.0  0.0  0.0  1.0

Na Na Tl Ni
Na Na Tl Ni 0 3 o o o 0 1 o o o 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o + 
Na2NiTl crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Na2NiTl clusters. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted single-bond geometry to one Na(2) and one Ni(1) atom. The Na(1)-Na(2) bond length is 1.63 Å. The Na(1)-Ni(1) bond length is 1.60 Å. In the second Na site, Na(2) is bonded in a single-bond geometry to one Na(1) atom. Ni(1) is bonded in a single-bond geometry to one Na(1) and one Tl(1) atom. The Ni(1)-Tl(1) bond length is 2.91 Å. Tl(1) is bonded in a distorted single-bond geometry to one Ni(1) atom.