data_NaTlIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   9.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTlIr2
_chemical_formula_sum   'Na1 Tl1 Ir2'
_cell_volume   73.06
_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  0.0  0.0  0.86  1.0
  Ir  Ir0  1  0.51  0.0  0.19  1.0
  Ir  Ir1  1  0.51  0.0  0.52  1.0

data_NaTlIr2
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.91
_cell_length_b   9.72
_cell_length_c   2.91
_cell_angle_alpha   90.0
_cell_angle_beta   117.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   NaTlIr2
_chemical_formula_sum   'Na1 Tl1 Ir2'
_cell_volume   73.06
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.0  0.14  0.0  1.0
  Ir  Ir2  1  0.5  0.48  0.0  1.0
  Ir  Ir3  1  0.5  0.81  0.0  1.0

Na Tl Ir Ir
Na Tl Ir Ir 0 1 o o - 0 2 o o o 0 2 - o o 2 2 + + o 2 2 o + o 2 2 + o o 2 3 o o o 3 3 + + o 3 3 o + o 3 3 + o o 
NaIr2Tl crystallizes in the triclinic P1 space group. Na(1) is bonded in a distorted single-bond geometry to two equivalent Ir(1) and one Tl(1) atom. There is one shorter (2.36 Å) and one longer (2.41 Å) Na(1)-Ir(1) bond length. The Na(1)-Tl(1) bond length is 1.37 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 2-coordinate geometry to two equivalent Na(1) and one Ir(2) atom. The Ir(1)-Ir(2) bond length is 3.19 Å. In the second Ir site, Ir(2) is bonded in a 9-coordinate geometry to one Ir(1), six equivalent Ir(2), and two equivalent Tl(1) atoms. There are four shorter (2.91 Å) and two longer (3.02 Å) Ir(2)-Ir(2) bond lengths. There is one shorter (3.56 Å) and one longer (3.59 Å) Ir(2)-Tl(1) bond length. Tl(1) is bonded in a single-bond geometry to one Na(1) and two equivalent Ir(2) atoms.