data_TlTc4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlTc4Au
_chemical_formula_sum   'Tl1 Tc4 Au1'
_cell_volume   102.05
_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  Tl5  1  0.56  0.56  0.56  1.0
  Tc  Tc1  1  0.64  0.64  0.78  1.0
  Tc  Tc2  1  0.64  0.78  0.64  1.0
  Tc  Tc3  1  0.78  0.64  0.64  1.0
  Tc  Tc4  1  0.78  0.78  0.78  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_TlTc4Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   12.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlTc4Au
_chemical_formula_sum   'Tl3 Tc12 Au3'
_cell_volume   306.16
_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  3  0.0  0.0  0.44  1.0
  Tc  Tc1  9  0.04  0.09  0.31  1.0
  Tc  Tc2  3  0.0  0.0  0.22  1.0
  Au  Au3  3  0.0  0.0  -0.0  1.0

Tl Tc Tc Tc Tc Au
Tl Tc Tc Tc Tc Au 0 3 o o o 0 2 o o o 0 1 o o o 0 5 + + o 0 5 + o + 0 5 o + + 1 3 o o o 1 2 o o o 1 4 o o o 1 5 + + o 1 5 + o + 1 5 o + + 2 3 o o o 2 4 o o o 2 5 + + o 2 5 + o + 2 5 o + + 3 4 o o o 3 5 + + o 3 5 + o + 3 5 o + + 4 5 + + + 4 5 + + o 4 5 o + + 4 5 + o + 
Tc4AuTl crystallizes in the trigonal R3m space group. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 2-coordinate geometry to one Tc(2), two equivalent Tc(1), two equivalent Au(1), and one Tl(1) atom. The Tc(1)-Tc(2) bond length is 1.21 Å. Both Tc(1)-Tc(1) bond lengths are 0.70 Å. Both Tc(1)-Au(1) bond lengths are 2.86 Å. The Tc(1)-Tl(1) bond length is 1.63 Å. In the second Tc site, Tc(2) is bonded in a 4-coordinate geometry to three equivalent Tc(1) and one Au(1) atom. The Tc(2)-Au(1) bond length is 2.88 Å. Au(1) is bonded in a 7-coordinate geometry to one Tc(2) and six equivalent Tc(1) atoms. Tl(1) is bonded in a 3-coordinate geometry to three equivalent Tc(1) atoms.