data_Nb2TlW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2TlW
_chemical_formula_sum   'Nb2 Tl1 W1'
_cell_volume   74.26
_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
  Nb  Nb0  1  0.67  0.67  0.67  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.34  0.34  0.34  1.0
  W  W3  1  0.0  0.0  0.0  1.0

data_Nb2TlW
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   11.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Nb2TlW
_chemical_formula_sum   'Nb6 Tl3 W3'
_cell_volume   222.79
_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
  Nb  Nb0  3  0.0  0.0  0.33  1.0
  Nb  Nb1  3  0.0  0.0  1.0  1.0
  Tl  Tl2  3  0.0  0.0  0.66  1.0
  W  W3  3  0.0  0.0  0.0  1.0

Nb2WTl crystallizes in the trigonal R3m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to four equivalent W(1) and three equivalent Tl(1) atoms to form a mixture of distorted edge and corner-sharing NbTl3W4 hexagonal pyramids. There are three shorter (2.72 Å) and one longer (3.84 Å) Nb(1)-W(1) bond length. All Nb(1)-Tl(1) bond lengths are 2.72 Å. In the second Nb site, Nb(2) is bonded in a single-bond geometry to one W(1) atom. The Nb(2)-W(1) bond length is 0.05 Å. W(1) is bonded in a single-bond geometry to one Nb(2), four equivalent Nb(1), and three equivalent Tl(1) atoms. All W(1)-Tl(1) bond lengths are 2.72 Å. Tl(1) is bonded in a 6-coordinate geometry to three equivalent Nb(1) and three equivalent W(1) atoms.