data_Y2TlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.48
_cell_length_b   9.48
_cell_length_c   9.48
_cell_angle_alpha   21.45
_cell_angle_beta   21.45
_cell_angle_gamma   21.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2TlFe
_chemical_formula_sum   'Y2 Tl1 Fe1'
_cell_volume   99.96
_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
  Y  Y2  1  0.0  0.0  0.58  1.0
  Y  Y3  1  0.0  0.0  0.41  1.0
  Tl  Tl1  1  0.0  0.0  0.48  1.0
  Fe  Fe0  1  0.0  0.0  0.99  1.0

data_Y2TlFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.11
_cell_length_b   3.53
_cell_length_c   9.48
_cell_angle_alpha   90.0
_cell_angle_beta   102.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2TlFe
_chemical_formula_sum   'Y4 Tl2 Fe2'
_cell_volume   199.92
_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
  Y  Y0  2  0.0  0.0  0.42  1.0
  Y  Y1  2  0.0  0.0  0.59  1.0
  Tl  Tl2  2  0.0  0.0  0.52  1.0
  Fe  Fe3  2  0.0  0.0  0.01  1.0

Y Y Tl Fe
Y2FeTl crystallizes in the monoclinic Cm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a single-bond geometry to one Fe(1) and one Tl(1) atom. The Y(1)-Fe(1) bond length is 3.89 Å. The Y(1)-Tl(1) bond length is 0.93 Å. In the second Y site, Y(2) is bonded in a single-bond geometry to one Fe(1) and one Tl(1) atom. The Y(2)-Fe(1) bond length is 4.04 Å. The Y(2)-Tl(1) bond length is 0.62 Å. Fe(1) is bonded in a 8-coordinate geometry to one Y(1), one Y(2), and six equivalent Fe(1) atoms. All Fe(1)-Fe(1) bond lengths are 3.53 Å. Tl(1) is bonded in a linear geometry to one Y(1) and one Y(2) atom.