data_TlZn2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlZn2As
_chemical_formula_sum   'Tl1 Zn2 As1'
_cell_volume   84.19
_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  Tl1  1  0.48  0.48  0.48  1.0
  Zn  Zn2  1  0.22  0.22  0.22  1.0
  Zn  Zn3  1  0.74  0.74  0.74  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_TlZn2As
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   12.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TlZn2As
_chemical_formula_sum   'Tl3 Zn6 As3'
_cell_volume   252.56
_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  0.52  1.0
  Zn  Zn1  3  0.0  0.0  0.26  1.0
  Zn  Zn2  3  0.0  0.0  0.78  1.0
  As  As3  3  0.0  0.0  -0.0  1.0

Tl Zn Zn As
Zn2TlAs is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted single-bond geometry to four equivalent Tl(1) and one As(1) atom. There are three shorter (2.97 Å) and one longer (3.14 Å) Zn(1)-Tl(1) bond length. The Zn(1)-As(1) bond length is 2.63 Å. In the second Zn site, Zn(2) is bonded in a distorted body-centered cubic geometry to four equivalent Tl(1) and four equivalent As(1) atoms. There are three shorter (2.97 Å) and one longer (3.14 Å) Zn(2)-Tl(1) bond length. There are three shorter (2.97 Å) and one longer (3.14 Å) Zn(2)-As(1) bond length. Tl(1) is bonded in a 11-coordinate geometry to four equivalent Zn(1), four equivalent Zn(2), and three equivalent As(1) atoms. All Tl(1)-As(1) bond lengths are 3.34 Å. As(1) is bonded in a 4-coordinate geometry to one Zn(1), four equivalent Zn(2), and three equivalent Tl(1) atoms.