data_NaTl2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82
_cell_length_b   6.82
_cell_length_c   6.82
_cell_angle_alpha   146.05
_cell_angle_beta   139.15
_cell_angle_gamma   54.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTl2Se
_chemical_formula_sum   'Na1 Tl2 Se1'
_cell_volume   115.06
_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  0.0  1.0
  Tl  Tl2  1  0.99  0.0  0.6  1.0
  Tl  Tl3  1  0.0  0.38  0.47  1.0
  Se  Se1  1  0.0  0.0  0.07  1.0

data_NaTl2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.98
_cell_length_b   4.76
_cell_length_c   6.82
_cell_angle_alpha   110.43
_cell_angle_beta   106.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTl2Se
_chemical_formula_sum   'Na1 Tl2 Se1'
_cell_volume   115.06
_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  0.0  1.0
  Tl  Tl1  1  0.0  0.6  0.61  1.0
  Tl  Tl2  1  0.62  0.09  0.09  1.0
  Se  Se3  1  0.0  0.07  0.07  1.0

Na Tl Tl Se
NaTl2Se crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NaTl2Se cluster. Na(1) is bonded in a single-bond geometry to one Tl(1) and one Se(1) atom. The Na(1)-Tl(1) bond length is 2.66 Å. The Na(1)-Se(1) bond length is 0.49 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a single-bond geometry to one Na(1) atom. In the second Tl site, Tl(2) is bonded in a distorted single-bond geometry to one Se(1) atom. The Tl(2)-Se(1) bond length is 1.55 Å. Se(1) is bonded in a distorted single-bond geometry to one Na(1) and one Tl(2) atom.