data_Na2TlBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TlBi
_chemical_formula_sum   'Na2 Tl1 Bi1'
_cell_volume   114.19
_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  0.43  0.0  0.42  1.0
  Na  Na2  1  0.0  0.43  0.42  1.0
  Tl  Tl3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.43  0.43  0.0  1.0

data_Na2TlBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   4.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2TlBi
_chemical_formula_sum   'Na4 Tl2 Bi2'
_cell_volume   228.37
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.21  0.21  0.42  1.0
  Tl  Tl1  2  0.0  0.0  0.0  1.0
  Bi  Bi2  2  0.43  0.0  0.0  1.0

Na Na Tl Bi
Na Na Tl Bi 0 1 o - o 0 1 o o o 0 1 + o o 0 2 o o o 0 2 o o + 0 2 + o o 0 3 o - o 0 3 o o o 0 3 o o + 1 3 - o o 1 3 o o o 1 3 o o + 1 2 o o o 1 2 o o + 1 2 o + o 2 3 - o o 2 3 o - o 2 3 o o o 
Na2TlBi is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic Cm space group. Na(1) is bonded in a 2-coordinate geometry to three equivalent Tl(1) and three equivalent Bi(1) atoms. There are a spread of Na(1)-Tl(1) bond distances ranging from 2.90-3.51 Å. There are a spread of Na(1)-Bi(1) bond distances ranging from 2.90-3.51 Å. Tl(1) is bonded in a 9-coordinate geometry to six equivalent Na(1) and three equivalent Bi(1) atoms. There is one shorter (2.95 Å) and two longer (3.47 Å) Tl(1)-Bi(1) bond lengths. Bi(1) is bonded in a 9-coordinate geometry to six equivalent Na(1) and three equivalent Tl(1) atoms.