data_NbTlCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   3.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTlCo2
_chemical_formula_sum   'Nb1 Tl1 Co2'
_cell_volume   60.04
_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  0.97  0.0  0.0  1.0
  Co  Co0  1  0.49  0.33  0.51  1.0
  Co  Co1  1  0.49  0.67  0.51  1.0

data_NbTlCo2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.48
_cell_length_b   3.02
_cell_length_c   4.48
_cell_angle_alpha   90.0
_cell_angle_beta   96.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NbTlCo2
_chemical_formula_sum   'Nb1 Tl1 Co2'
_cell_volume   60.04
_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  0.97  0.0  0.0  1.0
  Co  Co2  1  0.49  0.5  0.33  1.0
  Co  Co3  1  0.49  0.5  0.67  1.0

Nb Tl Co Co
Nb Tl Co Co 0 1 - o o 2 3 o o o 
NbCo2Tl crystallizes in the triclinic P1 space group. Nb(1) is bonded in a single-bond geometry to two equivalent Co(1), two equivalent Co(2), and one Tl(1) atom. There is one shorter (2.89 Å) and one longer (2.91 Å) Nb(1)-Co(1) bond length. There is one shorter (3.14 Å) and one longer (3.16 Å) Nb(1)-Co(2) bond length. The Nb(1)-Tl(1) bond length is 0.12 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 8-coordinate geometry to two equivalent Nb(1), two equivalent Co(1), two equivalent Co(2), and two equivalent Tl(1) atoms. Both Co(1)-Co(1) bond lengths are 3.02 Å. There is one shorter (1.55 Å) and one longer (2.92 Å) Co(1)-Co(2) bond length. There is one shorter (3.14 Å) and one longer (3.16 Å) Co(1)-Tl(1) bond length. In the second Co site, Co(2) is bonded in a 8-coordinate geometry to two equivalent Nb(1), two equivalent Co(1), two equivalent Co(2), and two equivalent Tl(1) atoms. Both Co(2)-Co(2) bond lengths are 3.02 Å. There is one shorter (2.89 Å) and one longer (2.91 Å) Co(2)-Tl(1) bond length. Tl(1) is bonded in a single-bond geometry to one Nb(1), two equivalent Co(1), and two equivalent Co(2) atoms.