data_NaLiTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   8.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiTl2
_chemical_formula_sum   'Na1 Li1 Tl2'
_cell_volume   99.75
_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  Na1  1  0.0  0.0  0.42  1.0
  Li  Li0  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.16  0.0  0.84  1.0
  Tl  Tl3  1  0.16  0.0  0.99  1.0

data_NaLiTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   8.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiTl2
_chemical_formula_sum   'Na1 Li1 Tl2'
_cell_volume   99.75
_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  0.42  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.16  0.0  0.84  1.0
  Tl  Tl3  1  0.16  0.0  0.99  1.0

Na Li Tl Tl
Na Li Tl Tl 0 0 o + o 0 0 + o o 0 1 o o o 0 3 o o - 0 2 o o o 1 3 o o - 1 2 o o - 2 3 o o o 
NaLiTl2 crystallizes in the triclinic P1 space group. Na(1) is bonded in a 7-coordinate geometry to four equivalent Na(1), one Li(1), one Tl(1), and one Tl(2) atom. All Na(1)-Na(1) bond lengths are 3.39 Å. The Na(1)-Li(1) bond length is 3.69 Å. The Na(1)-Tl(1) bond length is 3.77 Å. The Na(1)-Tl(2) bond length is 3.77 Å. Li(1) is bonded in a single-bond geometry to one Na(1), one Tl(1), and one Tl(2) atom. The Li(1)-Tl(1) bond length is 1.52 Å. The Li(1)-Tl(2) bond length is 0.55 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to one Na(1), one Li(1), and one Tl(2) atom. The Tl(1)-Tl(2) bond length is 1.37 Å. In the second Tl site, Tl(2) is bonded in a single-bond geometry to one Na(1), one Li(1), and one Tl(1) atom.