data_Li2TlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   3.35
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TlFe
_chemical_formula_sum   'Li2 Tl1 Fe1'
_cell_volume   67.06
_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
  Li  Li1  1  0.67  0.67  0.35  1.0
  Li  Li2  1  0.67  0.67  0.63  1.0
  Tl  Tl3  1  0.0  0.0  0.99  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Li2TlFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2TlFe
_chemical_formula_sum   'Li4 Tl2 Fe2'
_cell_volume   134.13
_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
  Li  Li0  2  0.17  0.5  0.35  1.0
  Li  Li1  2  0.17  0.5  0.63  1.0
  Tl  Tl2  2  0.0  0.0  0.99  1.0
  Fe  Fe3  2  0.0  0.0  0.0  1.0

Li Li Tl Fe
Li2FeTl crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one Li(2) and three equivalent Fe(1) atoms. The Li(1)-Li(2) bond length is 1.62 Å. There is one shorter (2.62 Å) and two longer (3.28 Å) Li(1)-Fe(1) bond lengths. In the second Li site, Li(2) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one Tl(1) atom. The Li(2)-Tl(1) bond length is 2.67 Å. Fe(1) is bonded in a single-bond geometry to three equivalent Li(1) and one Tl(1) atom. The Fe(1)-Tl(1) bond length is 0.06 Å. Tl(1) is bonded in a single-bond geometry to one Li(2) and one Fe(1) atom.