data_NbTl2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   4.73
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl2Fe
_chemical_formula_sum   'Nb1 Tl2 Fe1'
_cell_volume   75.0
_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  0.35  0.35  0.35  1.0
  Tl  Tl2  1  0.67  0.67  0.67  1.0
  Tl  Tl3  1  0.02  0.02  0.02  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_NbTl2Fe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   11.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbTl2Fe
_chemical_formula_sum   'Nb3 Tl6 Fe3'
_cell_volume   225.01
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.65  1.0
  Tl  Tl1  3  0.0  0.0  0.33  1.0
  Tl  Tl2  3  0.0  0.0  0.98  1.0
  Fe  Fe3  3  0.0  0.0  -0.0  1.0

Nb Tl Tl Fe
Nb Tl Tl Fe 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o o + 0 2 o + o 0 2 + o o 0 1 - o o 0 1 o - o 0 1 o o - 1 3 o + + 1 3 + o + 1 3 + + o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 o o o 
NbFeTl2 crystallizes in the trigonal R3m space group. Nb(1) is bonded in a 11-coordinate geometry to three equivalent Fe(1), four equivalent Tl(1), and four equivalent Tl(2) atoms. All Nb(1)-Fe(1) bond lengths are 2.74 Å. There are three shorter (2.73 Å) and one longer (3.78 Å) Nb(1)-Tl(1) bond length. There are three shorter (2.73 Å) and one longer (3.78 Å) Nb(1)-Tl(2) bond length. Fe(1) is bonded in a single-bond geometry to three equivalent Nb(1), one Tl(2), and three equivalent Tl(1) atoms. The Fe(1)-Tl(2) bond length is 0.24 Å. All Fe(1)-Tl(1) bond lengths are 2.73 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 10-coordinate geometry to four equivalent Nb(1), three equivalent Fe(1), and three equivalent Tl(2) atoms. All Tl(1)-Tl(2) bond lengths are 2.74 Å. In the second Tl site, Tl(2) is bonded in a single-bond geometry to four equivalent Nb(1), one Fe(1), and three equivalent Tl(1) atoms.