data_NaTlIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   122.53
_cell_angle_beta   122.53
_cell_angle_gamma   85.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTlIr2
_chemical_formula_sum   'Na1 Tl1 Ir2'
_cell_volume   69.98
_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  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.26  0.0  0.72  1.0
  Ir  Ir0  1  0.0  0.0  0.44  1.0
  Ir  Ir1  1  0.0  0.26  0.72  1.0

data_NaTlIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.69
_cell_angle_alpha   118.73
_cell_angle_beta   118.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTlIr2
_chemical_formula_sum   'Na1 Tl1 Ir2'
_cell_volume   69.98
_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  0.28  0.0  0.54  1.0
  Ir  Ir2  1  0.54  0.26  0.54  1.0
  Ir  Ir3  1  0.56  0.0  0.56  1.0

Na Tl Ir Ir
Na Tl Ir Ir 0 3 o o - 0 1 o o - 0 2 o o o 1 2 o o o 2 3 o o o 
NaIr2Tl crystallizes in the triclinic P1 space group. Na(1) is bonded in a 5-coordinate geometry to one Ir(1), two equivalent Ir(2), and two equivalent Tl(1) atoms. The Na(1)-Ir(1) bond length is 2.06 Å. There is one shorter (2.20 Å) and one longer (3.00 Å) Na(1)-Ir(2) bond length. There is one shorter (2.20 Å) and one longer (3.00 Å) Na(1)-Tl(1) bond length. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 3-coordinate geometry to one Na(1), one Ir(2), and one Tl(1) atom. The Ir(1)-Ir(2) bond length is 1.21 Å. The Ir(1)-Tl(1) bond length is 1.21 Å. In the second Ir site, Ir(2) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Ir(1), and one Tl(1) atom. The Ir(2)-Tl(1) bond length is 1.63 Å. Tl(1) is bonded in a distorted single-bond geometry to two equivalent Na(1), one Ir(1), and one Ir(2) atom.