data_SrNbTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   6.84
_cell_angle_alpha   97.46
_cell_angle_beta   97.46
_cell_angle_gamma   37.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrNbTl2
_chemical_formula_sum   'Sr1 Nb1 Tl2'
_cell_volume   111.03
_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
  Sr  Sr1  1  0.0  0.0  0.0  1.0
  Nb  Nb0  1  0.42  0.0  0.39  1.0
  Tl  Tl2  1  0.12  0.0  0.02  1.0
  Tl  Tl3  1  0.72  0.0  0.75  1.0

data_SrNbTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   5.17
_cell_length_c   6.84
_cell_angle_alpha   97.46
_cell_angle_beta   90.0
_cell_angle_gamma   108.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrNbTl2
_chemical_formula_sum   'Sr1 Nb1 Tl2'
_cell_volume   111.03
_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
  Sr  Sr0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.58  0.61  1.0
  Tl  Tl2  1  0.0  0.28  0.25  1.0
  Tl  Tl3  1  0.0  0.88  0.98  1.0

Sr Nb Tl Tl
Sr Nb Tl Tl 0 2 o o o 0 1 o o o 0 3 - o - 1 2 o o o 1 1 + - o 1 3 o o o 
SrNbTl2 crystallizes in the triclinic P1 space group. Sr(1) is bonded in a distorted single-bond geometry to one Nb(1), one Tl(1), and one Tl(2) atom. The Sr(1)-Nb(1) bond length is 4.25 Å. The Sr(1)-Tl(1) bond length is 0.60 Å. The Sr(1)-Tl(2) bond length is 2.08 Å. Nb(1) is bonded in a distorted linear geometry to one Sr(1), two equivalent Nb(1), one Tl(1), and one Tl(2) atom. Both Nb(1)-Nb(1) bond lengths are 3.35 Å. The Nb(1)-Tl(1) bond length is 2.76 Å. The Nb(1)-Tl(2) bond length is 2.76 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a single-bond geometry to one Sr(1) and one Nb(1) atom. In the second Tl site, Tl(2) is bonded in a distorted single-bond geometry to one Sr(1) and one Nb(1) atom.