data_Na2TlPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.43
_cell_length_b   10.43
_cell_length_c   10.43
_cell_angle_alpha   18.08
_cell_angle_beta   18.08
_cell_angle_gamma   18.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TlPd
_chemical_formula_sum   'Na2 Tl1 Pd1'
_cell_volume   95.45
_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  0.73  1.0
  Na  Na1  1  0.0  0.0  0.05  1.0
  Tl  Tl3  1  0.0  0.0  0.39  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0

data_Na2TlPd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.68
_cell_length_b   3.28
_cell_length_c   10.43
_cell_angle_alpha   90.0
_cell_angle_beta   100.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2TlPd
_chemical_formula_sum   'Na4 Tl2 Pd2'
_cell_volume   190.9
_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  0.27  1.0
  Na  Na1  2  0.0  0.0  0.95  1.0
  Tl  Tl2  2  0.0  0.0  0.61  1.0
  Pd  Pd3  2  0.0  0.0  0.0  1.0

Na Na Tl Pd
Na Na Tl Pd 0 0 o + - 0 0 + - o 0 0 + o - 0 2 o o o 0 3 o o + 0 1 o o + 1 3 o o o 1 2 o o o 2 2 o + - 2 2 + - o 2 2 + o - 
Na2PdTl 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 Pd(1) and one Tl(1) atom. The Na(1)-Pd(1) bond length is 2.80 Å. The Na(1)-Tl(1) bond length is 3.58 Å. In the second Na site, Na(2) is bonded in a single-bond geometry to one Pd(1) and one Tl(1) atom. The Na(2)-Pd(1) bond length is 0.48 Å. The Na(2)-Tl(1) bond length is 3.58 Å. Pd(1) is bonded in a single-bond geometry to one Na(1) and one Na(2) atom. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one Na(1); one Na(2); and six Tl(1,1) atoms to form a mixture of distorted edge and corner-sharing TlNa2Tl6 hexagonal bipyramids. All Tl(1)-Tl(1,1) bond lengths are 3.28 Å. In the second Tl site, Tl(1) is bonded to one Na(1); one Na(2); and six Tl(1,1) atoms to form a mixture of distorted edge and corner-sharing TlNa2Tl6 hexagonal bipyramids. The Tl(1)-Na(1) bond length is 3.58 Å. The Tl(1)-Na(2) bond length is 3.58 Å. Both Tl(1)-Tl(1) bond lengths are 3.28 Å.