data_NaTl2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62
_cell_length_b   6.62
_cell_length_c   4.68
_cell_angle_alpha   110.6
_cell_angle_beta   110.6
_cell_angle_gamma   29.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTl2Ni
_chemical_formula_sum   'Na1 Tl2 Ni1'
_cell_volume   93.62
_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  0.01  0.0  0.01  1.0
  Tl  Tl2  1  0.59  0.0  0.3  1.0
  Tl  Tl3  1  0.02  0.0  0.29  1.0
  Ni  Ni1  1  0.03  0.0  0.94  1.0

data_NaTl2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.68
_cell_length_c   6.62
_cell_angle_alpha   110.6
_cell_angle_beta   104.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTl2Ni
_chemical_formula_sum   'Na1 Tl2 Ni1'
_cell_volume   93.62
_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  0.01  0.01  1.0
  Tl  Tl1  1  0.0  0.29  0.02  1.0
  Tl  Tl2  1  0.0  0.3  0.59  1.0
  Ni  Ni3  1  0.0  0.94  0.03  1.0

Na Tl Tl Ni
NaNiTl2 crystallizes in the triclinic P1 space group. Na(1) is bonded in a distorted bent 150 degrees geometry to one Ni(1), one Tl(2), and two equivalent Tl(1) atoms. The Na(1)-Ni(1) bond length is 0.39 Å. The Na(1)-Tl(2) bond length is 1.31 Å. There is one shorter (3.48 Å) and one longer (3.51 Å) Na(1)-Tl(1) bond length. Ni(1) is bonded in a single-bond geometry to one Na(1) and two equivalent Tl(1) atoms. There is one shorter (3.36 Å) and one longer (3.48 Å) Ni(1)-Tl(1) bond length. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 7-coordinate geometry to two equivalent Na(1), two equivalent Ni(1), one Tl(2), and two equivalent Tl(1) atoms. The Tl(1)-Tl(2) bond length is 2.88 Å. Both Tl(1)-Tl(1) bond lengths are 3.36 Å. In the second Tl site, Tl(2) is bonded in a single-bond geometry to one Na(1) and one Tl(1) atom.