data_NaTlAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   4.85
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   101.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTlAs2
_chemical_formula_sum   'Na1 Tl1 As2'
_cell_volume   101.63
_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  Na2  1  0.16  0.0  0.8  1.0
  Tl  Tl3  1  0.88  0.43  0.92  1.0
  As  As0  1  0.82  0.0  0.16  1.0
  As  As1  1  0.82  0.43  0.36  1.0

data_NaTlAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.85
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   101.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTlAs2
_chemical_formula_sum   'Na1 Tl1 As2'
_cell_volume   101.63
_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  0.16  0.0  0.8  1.0
  Tl  Tl1  1  0.88  0.43  0.92  1.0
  As  As2  1  0.82  0.0  0.16  1.0
  As  As3  1  0.82  0.43  0.36  1.0

Na Tl As As
Na Tl As As 0 1 - - o 0 1 - o o 0 1 o o o 0 2 - o + 0 2 o o + 1 2 o o + 1 3 o o + 2 3 o - o 2 3 o o o 
NaTlAs2 crystallizes in the triclinic P1 space group. Na(1) is bonded in a 6-coordinate geometry to three equivalent Tl(1), one As(2), and two equivalent As(1) atoms. There are a spread of Na(1)-Tl(1) bond distances ranging from 2.45-3.17 Å. The Na(1)-As(2) bond length is 3.45 Å. There is one shorter (2.76 Å) and one longer (2.89 Å) Na(1)-As(1) bond length. Tl(1) is bonded in a 4-coordinate geometry to three equivalent Na(1), one As(2), and two equivalent As(1) atoms. The Tl(1)-As(2) bond length is 2.83 Å. There is one shorter (2.61 Å) and one longer (3.21 Å) Tl(1)-As(1) bond length. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to two equivalent Na(1), two equivalent Tl(1), and two equivalent As(2) atoms. There is one shorter (2.40 Å) and one longer (3.05 Å) As(1)-As(2) bond length. In the second As site, As(2) is bonded in a 3-coordinate geometry to one Na(1), one Tl(1), and two equivalent As(1) atoms.