data_Tl4FeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   6.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl4FeB
_chemical_formula_sum   'Tl4 Fe1 B1'
_cell_volume   163.88
_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  Tl2  1  0.26  0.26  0.43  1.0
  Tl  Tl3  1  0.26  0.43  0.26  1.0
  Tl  Tl4  1  0.43  0.26  0.26  1.0
  Tl  Tl5  1  0.43  0.43  0.43  1.0
  Fe  Fe1  1  0.17  0.17  0.17  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Tl4FeB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   15.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tl4FeB
_chemical_formula_sum   'Tl12 Fe3 B3'
_cell_volume   491.64
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.06  0.12  0.69  1.0
  Tl  Tl1  3  0.0  0.0  0.57  1.0
  Fe  Fe2  3  0.0  0.0  0.83  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Tl Tl Tl Tl Fe B
FeTl4B crystallizes in the trigonal R3m space group. Fe(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Tl(1) and one B(1) atom. All Fe(1)-Tl(1) bond lengths are 2.24 Å. The Fe(1)-B(1) bond length is 2.58 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 5-coordinate geometry to one Fe(1), one Tl(2), two equivalent Tl(1), and one B(1) atom. The Tl(1)-Tl(2) bond length is 1.84 Å. Both Tl(1)-Tl(1) bond lengths are 1.06 Å. The Tl(1)-B(1) bond length is 2.95 Å. In the second Tl site, Tl(2) is bonded in a 3-coordinate geometry to three equivalent Tl(1) atoms. B(1) is bonded in a trigonal pyramidal geometry to one Fe(1) and three equivalent Tl(1) atoms.