data_ZrTl2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   132.14
_cell_angle_beta   132.14
_cell_angle_gamma   70.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2Fe
_chemical_formula_sum   'Zr1 Tl2 Fe1'
_cell_volume   80.74
_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
  Zr  Zr3  1  0.0  0.15  0.17  1.0
  Tl  Tl1  1  0.15  0.0  0.17  1.0
  Tl  Tl2  1  0.0  0.0  0.35  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_ZrTl2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   5.31
_cell_angle_alpha   113.93
_cell_angle_beta   113.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2Fe
_chemical_formula_sum   'Zr1 Tl2 Fe1'
_cell_volume   80.74
_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
  Zr  Zr0  1  0.98  0.15  0.98  1.0
  Tl  Tl1  1  0.65  0.0  0.65  1.0
  Tl  Tl2  1  0.83  0.0  0.98  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Zr Tl Tl Fe
ZrFeTl2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ZrFeTl2 cluster. Zr(1) is bonded in a distorted single-bond geometry to one Fe(1), one Tl(1), and one Tl(2) atom. The Zr(1)-Fe(1) bond length is 0.72 Å. The Zr(1)-Tl(1) bond length is 0.94 Å. The Zr(1)-Tl(2) bond length is 1.60 Å. Fe(1) is bonded in a distorted L-shaped geometry to one Zr(1) and one Tl(1) atom. The Fe(1)-Tl(1) bond length is 0.72 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to one Zr(1) and one Fe(1) atom. In the second Tl site, Tl(2) is bonded in a 1-coordinate geometry to one Zr(1) atom.