data_Na2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2Tl
_chemical_formula_sum   'Na4 Tl2'
_cell_volume   178.66
_cell_formula_units_Z   2
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  0.0  1.0
  Na  Na1  1  0.0  0.0  0.35  1.0
  Na  Na2  1  0.77  0.6  0.03  1.0
  Na  Na3  1  0.0  0.2  0.68  1.0
  Tl  Tl4  1  0.77  0.6  0.68  1.0
  Tl  Tl5  1  0.0  0.2  0.03  1.0

data_Na2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2Tl
_chemical_formula_sum   'Na4 Tl2'
_cell_volume   178.66
_cell_formula_units_Z   2
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  0.0  1.0
  Na  Na1  1  0.0  0.0  0.35  1.0
  Na  Na2  1  0.0  0.2  0.68  1.0
  Na  Na3  1  0.77  0.6  0.03  1.0
  Tl  Tl4  1  0.0  0.2  0.03  1.0
  Tl  Tl5  1  0.77  0.6  0.68  1.0

Na Na Na Na Tl Tl
Na Na Na Na Tl Tl 0 5 o o o 0 1 o o o 0 2 - - o 0 3 o o - 0 4 - - - 1 5 o o o 1 3 o o o 1 4 - - o 2 4 o o - 3 5 o o + 3 4 - - o 3 4 - o o 
Na2Tl crystallizes in the triclinic P1 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a single-bond geometry to one Na(2), one Na(3), one Na(4), one Tl(1), and one Tl(2) atom. The Na(1)-Na(2) bond length is 2.37 Å. The Na(1)-Na(3) bond length is 1.93 Å. The Na(1)-Na(4) bond length is 2.44 Å. The Na(1)-Tl(1) bond length is 2.90 Å. The Na(1)-Tl(2) bond length is 1.14 Å. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(4), one Tl(1), and one Tl(2) atom. The Na(2)-Na(3) bond length is 2.90 Å. The Na(2)-Na(4) bond length is 2.44 Å. The Na(2)-Tl(1) bond length is 2.90 Å. The Na(2)-Tl(2) bond length is 2.44 Å. In the third Na site, Na(3) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one Tl(1), and one Tl(2) atom. The Na(3)-Tl(1) bond length is 2.37 Å. The Na(3)-Tl(2) bond length is 3.04 Å. In the fourth Na site, Na(4) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Tl(2), and three equivalent Tl(1) atoms. The Na(4)-Tl(2) bond length is 2.37 Å. There are a spread of Na(4)-Tl(1) bond distances ranging from 2.92-3.71 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 6-coordinate geometry to one Na(1), one Na(2), one Na(3), and three equivalent Na(4) atoms. In the second Tl site, Tl(2) is bonded in a single-bond geometry to one Na(1), one Na(2), one Na(3), and one Na(4) atom.