data_Na2TlIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.8
_cell_length_b   10.8
_cell_length_c   10.8
_cell_angle_alpha   16.28
_cell_angle_beta   16.28
_cell_angle_gamma   16.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TlIr
_chemical_formula_sum   'Na2 Tl1 Ir1'
_cell_volume   86.29
_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  0.0  0.0  0.32  1.0
  Na  Na2  1  0.0  0.0  0.64  1.0
  Tl  Tl3  1  0.0  0.0  0.98  1.0
  Ir  Ir0  1  0.0  0.0  0.0  1.0

data_Na2TlIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.3
_cell_length_b   3.06
_cell_length_c   10.8
_cell_angle_alpha   90.0
_cell_angle_beta   99.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2TlIr
_chemical_formula_sum   'Na4 Tl2 Ir2'
_cell_volume   172.59
_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  0.36  1.0
  Na  Na1  2  0.0  0.0  0.68  1.0
  Tl  Tl2  2  0.0  0.0  0.02  1.0
  Ir  Ir3  2  0.0  0.0  0.0  1.0

Na Na Tl Ir
Na2IrTl crystallizes in the monoclinic Cm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted single-bond geometry to one Na(2) and one Ir(1) atom. The Na(1)-Na(2) bond length is 3.46 Å. The Na(1)-Ir(1) bond length is 3.47 Å. In the second Na site, Na(2) is bonded to one Na(1), six equivalent Na(2), and one Tl(1) atom to form a mixture of distorted corner and edge-sharing NaNa7Tl hexagonal bipyramids. All Na(2)-Na(2) bond lengths are 3.06 Å. The Na(2)-Tl(1) bond length is 3.67 Å. Ir(1) is bonded in a single-bond geometry to one Na(1) and one Tl(1) atom. The Ir(1)-Tl(1) bond length is 0.20 Å. Tl(1) is bonded in a single-bond geometry to one Na(2) and one Ir(1) atom.