data_NbTlOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   5.15
_cell_angle_alpha   101.13
_cell_angle_beta   101.13
_cell_angle_gamma   35.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTlOs2
_chemical_formula_sum   'Nb1 Tl1 Os2'
_cell_volume   70.41
_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  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.14  0.0  0.52  1.0
  Os  Os1  1  0.66  0.0  0.02  1.0
  Os  Os2  1  0.63  0.0  0.03  1.0

data_NbTlOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   4.9
_cell_length_c   5.15
_cell_angle_alpha   101.13
_cell_angle_beta   90.0
_cell_angle_gamma   107.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTlOs2
_chemical_formula_sum   'Nb1 Tl1 Os2'
_cell_volume   70.41
_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  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.86  0.48  1.0
  Os  Os2  1  0.0  0.34  0.98  1.0
  Os  Os3  1  0.0  0.37  0.97  1.0

Nb Tl Os Os
Nb Tl Os Os 0 3 - o o 0 2 - o o 0 1 o o o 0 1 o o - 1 3 - o o 1 3 o o + 1 2 - o o 1 2 o o + 1 1 + - o 2 3 o o o 
NbOs2Tl crystallizes in the triclinic P1 space group. Nb(1) is bonded in a single-bond geometry to one Os(1) and two equivalent Tl(1) atoms. The Nb(1)-Os(1) bond length is 1.69 Å. There is one shorter (2.65 Å) and one longer (2.68 Å) Nb(1)-Tl(1) bond length. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded in a bent 150 degrees geometry to one Nb(1), one Os(2), and one Tl(1) atom. The Os(1)-Os(2) bond length is 0.17 Å. The Os(1)-Tl(1) bond length is 3.21 Å. In the second Os site, Os(2) is bonded in a single-bond geometry to one Os(1) and two equivalent Tl(1) atoms. There is one shorter (3.19 Å) and one longer (3.21 Å) Os(2)-Tl(1) bond length. Tl(1) is bonded to two equivalent Nb(1), one Os(1), two equivalent Os(2), and two equivalent Tl(1) atoms to form distorted corner-sharing TlNb2Tl2Os3 pentagonal bipyramids. Both Tl(1)-Tl(1) bond lengths are 2.99 Å.