data_NaTlFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.57
_cell_angle_alpha   102.19
_cell_angle_beta   102.19
_cell_angle_gamma   36.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTlFe2
_chemical_formula_sum   'Na1 Tl1 Fe2'
_cell_volume   83.35
_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
  Na  Na2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.24  0.0  0.72  1.0
  Fe  Fe0  1  0.52  0.0  0.51  1.0
  Fe  Fe1  1  0.95  0.0  0.92  1.0

data_NaTlFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   5.11
_cell_length_c   5.57
_cell_angle_alpha   102.19
_cell_angle_beta   90.0
_cell_angle_gamma   108.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTlFe2
_chemical_formula_sum   'Na1 Tl1 Fe2'
_cell_volume   83.35
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.76  0.28  1.0
  Fe  Fe2  1  0.0  0.05  0.08  1.0
  Fe  Fe3  1  0.0  0.48  0.49  1.0

Na Tl Fe Fe
Na Tl Fe Fe 0 3 - o - 0 1 o o - 1 3 - o o 1 2 o o o 
NaFe2Tl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one NaFe2Tl cluster. Na(1) is bonded in a single-bond geometry to one Fe(2) atom. The Na(1)-Fe(2) bond length is 0.48 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to one Tl(1) atom. The Fe(1)-Tl(1) bond length is 2.00 Å. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one Na(1) and one Tl(1) atom. The Fe(2)-Tl(1) bond length is 2.00 Å. Tl(1) is bonded in a distorted linear geometry to one Fe(1) and one Fe(2) atom.