data_TlCd2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52
_cell_length_b   6.52
_cell_length_c   4.76
_cell_angle_alpha   110.28
_cell_angle_beta   110.28
_cell_angle_gamma   26.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCd2Fe
_chemical_formula_sum   'Tl1 Cd2 Fe1'
_cell_volume   84.35
_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
  Tl  Tl3  1  0.5  0.0  0.23  1.0
  Cd  Cd0  1  0.46  0.0  0.57  1.0
  Cd  Cd1  1  0.53  0.0  0.88  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0

data_TlCd2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   4.76
_cell_length_c   6.52
_cell_angle_alpha   110.28
_cell_angle_beta   103.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCd2Fe
_chemical_formula_sum   'Tl1 Cd2 Fe1'
_cell_volume   84.35
_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
  Tl  Tl0  1  0.0  0.23  0.5  1.0
  Cd  Cd1  1  0.0  0.57  0.46  1.0
  Cd  Cd2  1  0.0  0.88  0.53  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Tl Cd Cd Fe
Tl Cd Cd Fe 0 1 o o o 0 2 o o - 0 3 o o o 1 2 o o o 1 3 + o + 1 3 o o o 2 3 o + + 2 3 + o + 3 3 + - o 
FeCd2Tl crystallizes in the triclinic P1 space group. Fe(1) is bonded in a 5-coordinate geometry to two equivalent Fe(1), one Cd(1), one Cd(2), and one Tl(1) atom. Both Fe(1)-Fe(1) bond lengths are 2.99 Å. The Fe(1)-Cd(1) bond length is 3.27 Å. The Fe(1)-Cd(2) bond length is 2.89 Å. The Fe(1)-Tl(1) bond length is 3.04 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a bent 150 degrees geometry to one Fe(1), one Cd(2), and one Tl(1) atom. The Cd(1)-Cd(2) bond length is 1.42 Å. The Cd(1)-Tl(1) bond length is 1.72 Å. In the second Cd site, Cd(2) is bonded in a 2-coordinate geometry to one Fe(1), one Cd(1), and one Tl(1) atom. The Cd(2)-Tl(1) bond length is 1.72 Å. Tl(1) is bonded in a distorted linear geometry to one Fe(1), one Cd(1), and one Cd(2) atom.