data_Na2TlMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TlMo
_chemical_formula_sum   'Na2 Tl1 Mo1'
_cell_volume   97.59
_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  0.83  0.83  0.83  1.0
  Na  Na2  1  0.48  0.48  0.48  1.0
  Tl  Tl3  1  0.65  0.65  0.65  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0

data_Na2TlMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na2TlMo
_chemical_formula_sum   'Na6 Tl3 Mo3'
_cell_volume   292.78
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.17  1.0
  Na  Na1  3  0.0  0.0  0.52  1.0
  Tl  Tl2  3  0.0  0.0  0.35  1.0
  Mo  Mo3  3  0.0  0.0  0.0  1.0

Na Na Tl Mo
Na Na Tl Mo 0 2 o o o 0 3 + + + 1 2 o o o 
Na2MoTl is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Na2MoTl clusters. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a linear geometry to one Mo(1) and one Tl(1) atom. The Na(1)-Mo(1) bond length is 2.19 Å. The Na(1)-Tl(1) bond length is 2.19 Å. In the second Na site, Na(2) is bonded in a distorted single-bond geometry to one Tl(1) atom. The Na(2)-Tl(1) bond length is 2.19 Å. Mo(1) is bonded in a distorted single-bond geometry to one Na(1) atom. Tl(1) is bonded in a distorted linear geometry to one Na(1) and one Na(2) atom.