data_NaTaTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   10.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTaTl2
_chemical_formula_sum   'Na1 Ta1 Tl2'
_cell_volume   98.81
_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  0.3  1.0
  Ta  Ta1  1  0.55  0.55  0.85  1.0
  Tl  Tl2  1  0.0  0.0  0.07  1.0
  Tl  Tl3  1  0.55  0.55  0.48  1.0

data_NaTaTl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   10.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaTaTl2
_chemical_formula_sum   'Na2 Ta2 Tl4'
_cell_volume   197.63
_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  2  0.0  0.0  0.3  1.0
  Ta  Ta1  2  0.05  0.5  0.85  1.0
  Tl  Tl2  2  0.0  0.0  0.07  1.0
  Tl  Tl3  2  0.05  0.5  0.48  1.0

Na Ta Tl Tl
NaTaTl2 crystallizes in the monoclinic Cm space group. Na(1) is bonded in a 5-coordinate geometry to one Tl(1) and four equivalent Tl(2) atoms. The Na(1)-Tl(1) bond length is 2.30 Å. There are a spread of Na(1)-Tl(2) bond distances ranging from 2.73-3.06 Å. Ta(1) is bonded in a 9-coordinate geometry to four equivalent Ta(1), one Tl(2), and four equivalent Tl(1) atoms. All Ta(1)-Ta(1) bond lengths are 3.10 Å. The Ta(1)-Tl(2) bond length is 3.82 Å. There are a spread of Ta(1)-Tl(1) bond distances ranging from 3.01-3.32 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) and four equivalent Ta(1) atoms. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to four equivalent Na(1) and one Ta(1) atom.