data_NbTl2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   8.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl2B
_chemical_formula_sum   'Nb1 Tl2 B1'
_cell_volume   77.93
_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  Nb1  1  0.0  0.0  0.14  1.0
  Tl  Tl2  1  0.53  0.53  0.43  1.0
  Tl  Tl3  1  0.53  0.53  0.85  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_NbTl2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   8.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbTl2B
_chemical_formula_sum   'Nb2 Tl4 B2'
_cell_volume   155.85
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.14  1.0
  Tl  Tl1  2  0.03  0.5  0.43  1.0
  Tl  Tl2  2  0.03  0.5  0.85  1.0
  B  B3  2  0.0  0.0  0.0  1.0

Nb Tl Tl B
Nb Tl Tl B 0 3 o o o 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 1 1 + o o 1 1 o + o 1 2 o o o 2 3 o o + 2 3 o + + 2 3 + o + 2 3 + + + 
NbTl2B crystallizes in the monoclinic Cm space group. Nb(1) is bonded in a single-bond geometry to four equivalent Tl(1) and one B(1) atom. There are a spread of Nb(1)-Tl(1) bond distances ranging from 3.13-3.32 Å. The Nb(1)-B(1) bond length is 1.17 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 9-coordinate geometry to four equivalent Nb(1), one Tl(2), and four equivalent Tl(1) atoms. The Tl(1)-Tl(2) bond length is 3.52 Å. All Tl(1)-Tl(1) bond lengths are 3.07 Å. In the second Tl site, Tl(2) is bonded in a 4-coordinate geometry to one Tl(1) and four equivalent B(1) atoms. There are a spread of Tl(2)-B(1) bond distances ranging from 2.36-2.61 Å. B(1) is bonded in a distorted single-bond geometry to one Nb(1) and four equivalent Tl(2) atoms.