data_NbTlAg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   5.01
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTlAg2
_chemical_formula_sum   'Nb1 Tl1 Ag2'
_cell_volume   79.27
_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  Nb2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.56  0.5  0.0  1.0
  Ag  Ag0  1  0.56  0.0  0.54  1.0
  Ag  Ag1  1  0.0  0.5  0.54  1.0

data_NbTlAg2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.11
_cell_length_b   5.01
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NbTlAg2
_chemical_formula_sum   'Nb1 Tl1 Ag2'
_cell_volume   79.27
_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
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.56  0.5  -0.0  1.0
  Ag  Ag2  1  0.0  0.5  0.54  1.0
  Ag  Ag3  1  0.56  0.0  0.54  1.0

Nb Tl Ag Ag
Nb Tl Ag Ag 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - o - 0 2 - o o 0 2 o o - 0 2 o o o 0 0 + o o 0 3 o - - 0 3 o o - 1 3 o o - 1 3 o o o 1 3 + o - 1 3 + o o 1 1 + o o 1 2 o o - 1 2 o + - 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 2 + o o 3 3 + o o 
NbAg2Tl crystallizes in the triclinic P1 space group. Nb(1) is bonded in a 8-coordinate geometry to four equivalent Ag(1) and four equivalent Tl(1) atoms. There are a spread of Nb(1)-Ag(1) bond distances ranging from 2.70-3.26 Å. There are a spread of Nb(1)-Tl(1) bond distances ranging from 2.84-3.06 Å. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 12-coordinate geometry to four equivalent Nb(1), two equivalent Ag(1), four equivalent Ag(2), and two equivalent Tl(1) atoms. Both Ag(1)-Ag(1) bond lengths are 3.11 Å. There are a spread of Ag(1)-Ag(2) bond distances ranging from 2.84-3.06 Å. There is one shorter (3.40 Å) and one longer (3.43 Å) Ag(1)-Tl(1) bond length. In the second Ag site, Ag(2) is bonded in a 3-coordinate geometry to four equivalent Ag(1) and four equivalent Tl(1) atoms. There are a spread of Ag(2)-Tl(1) bond distances ranging from 2.70-3.26 Å. Tl(1) is bonded in a 12-coordinate geometry to four equivalent Nb(1), two equivalent Ag(1), four equivalent Ag(2), and two equivalent Tl(1) atoms. Both Tl(1)-Tl(1) bond lengths are 3.11 Å.