data_TlFe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   121.64
_cell_angle_beta   121.64
_cell_angle_gamma   87.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2Bi
_chemical_formula_sum   'Tl1 Fe2 Bi1'
_cell_volume   76.69
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.35  0.74  1.0
  Fe  Fe2  1  0.35  0.0  0.74  1.0
  Bi  Bi0  1  0.0  0.0  0.48  1.0

data_TlFe2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.63
_cell_length_b   6.63
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   133.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlFe2Bi
_chemical_formula_sum   'Tl2 Fe4 Bi2'
_cell_volume   153.38
_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
  Tl  Tl0  2  0.0  0.0  0.0  1.0
  Fe  Fe1  4  0.43  0.17  0.6  1.0
  Bi  Bi2  2  0.02  0.5  0.52  1.0

Tl Fe Fe Bi
Tl Fe Fe Bi 0 1 o o - 0 1 o - - 0 2 - o - 0 2 o o - 0 3 o o - 0 3 o o o 1 3 o o o 2 3 o o o 
Fe2TlBi crystallizes in the monoclinic Cm space group. Fe(1) is bonded in a distorted single-bond geometry to two equivalent Tl(1) and one Bi(1) atom. There is one shorter (2.54 Å) and one longer (2.71 Å) Fe(1)-Tl(1) bond length. The Fe(1)-Bi(1) bond length is 1.46 Å. Tl(1) is bonded in a 6-coordinate geometry to four equivalent Fe(1) and two equivalent Bi(1) atoms. There is one shorter (2.33 Å) and one longer (2.48 Å) Tl(1)-Bi(1) bond length. Bi(1) is bonded in a 2-coordinate geometry to two equivalent Fe(1) and two equivalent Tl(1) atoms.