data_Na2TlSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   128.98
_cell_angle_beta   128.98
_cell_angle_gamma   75.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TlSn
_chemical_formula_sum   'Na2 Tl1 Sn1'
_cell_volume   110.39
_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
  Na  Na1  1  0.47  0.0  0.27  1.0
  Tl  Tl3  1  0.0  0.47  0.27  1.0
  Sn  Sn2  1  0.0  0.0  0.54  1.0

data_Na2TlSn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   5.72
_cell_angle_alpha   115.51
_cell_angle_beta   115.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TlSn
_chemical_formula_sum   'Na2 Tl1 Sn1'
_cell_volume   110.39
_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
  Na  Na1  1  0.27  0.8  0.8  1.0
  Tl  Tl2  1  0.8  0.27  0.8  1.0
  Sn  Sn3  1  0.54  0.54  0.54  1.0

Na Na Tl Sn
Na2TlSn crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 4-coordinate geometry to one Na(2), one Tl(1), and two equivalent Sn(1) atoms. The Na(1)-Na(2) bond length is 2.07 Å. The Na(1)-Tl(1) bond length is 2.07 Å. There is one shorter (2.63 Å) and one longer (3.09 Å) Na(1)-Sn(1) bond length. In the second Na site, Na(2) is bonded in a 1-coordinate geometry to one Na(1) and one Sn(1) atom. The Na(2)-Sn(1) bond length is 2.41 Å. Tl(1) is bonded in a distorted linear geometry to one Na(1) and one Sn(1) atom. The Tl(1)-Sn(1) bond length is 2.41 Å. Sn(1) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(1), and one Tl(1) atom.