data_Tl2TcAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2TcAs
_chemical_formula_sum   'Tl2 Tc1 As1'
_cell_volume   81.97
_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  0.72  0.72  0.72  1.0
  Tl  Tl3  1  0.17  0.17  0.17  1.0
  Tc  Tc1  1  0.45  0.45  0.45  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Tl2TcAs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   11.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tl2TcAs
_chemical_formula_sum   'Tl6 Tc3 As3'
_cell_volume   245.92
_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  0.28  1.0
  Tl  Tl1  3  0.0  0.0  0.83  1.0
  Tc  Tc2  3  0.0  0.0  0.55  1.0
  As  As3  3  0.0  0.0  -0.0  1.0

Tl Tl Tc As
Tl Tl Tc As 0 2 o o o 0 2 o o + 0 2 o + o 0 2 + o o 0 3 o + + 0 3 + o + 0 3 + + o 0 3 + + + 0 1 o + + 0 1 + o + 0 1 + + o 1 3 o o o 1 2 o o o 1 2 o o - 1 2 o - o 1 2 - o o 2 3 o o + 2 3 o + o 2 3 + o o 
TcTl2As is Heusler structured and crystallizes in the trigonal R3m space group. Tc(1) is bonded in a 11-coordinate geometry to four equivalent Tl(1), four equivalent Tl(2), and three equivalent As(1) atoms. There are three shorter (2.90 Å) and one longer (3.30 Å) Tc(1)-Tl(1) bond length. There are three shorter (2.90 Å) and one longer (3.30 Å) Tc(1)-Tl(2) bond length. All Tc(1)-As(1) bond lengths are 3.13 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 8-coordinate geometry to four equivalent Tc(1) and four equivalent As(1) atoms. There are three shorter (2.90 Å) and one longer (3.30 Å) Tl(1)-As(1) bond length. In the second Tl site, Tl(2) is bonded in a single-bond geometry to four equivalent Tc(1) and one As(1) atom. The Tl(2)-As(1) bond length is 2.05 Å. As(1) is bonded in a distorted single-bond geometry to three equivalent Tc(1), one Tl(2), and four equivalent Tl(1) atoms.