data_TaTl4Zn
_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   TaTl4Zn
_chemical_formula_sum   'Ta1 Tl4 Zn1'
_cell_volume   163.59
_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
  Ta  Ta0  1  0.17  0.17  0.17  1.0
  Tl  Tl1  1  0.26  0.26  0.43  1.0
  Tl  Tl2  1  0.26  0.43  0.26  1.0
  Tl  Tl3  1  0.43  0.26  0.26  1.0
  Tl  Tl4  1  0.43  0.43  0.43  1.0
  Zn  Zn5  1  0.0  0.0  0.0  1.0

data_TaTl4Zn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   15.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaTl4Zn
_chemical_formula_sum   'Ta3 Tl12 Zn3'
_cell_volume   490.76
_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
  Ta  Ta0  3  0.0  0.0  0.83  1.0
  Tl  Tl1  9  0.06  0.11  0.69  1.0
  Tl  Tl2  3  0.0  0.0  0.57  1.0
  Zn  Zn3  3  0.0  0.0  0.0  1.0

Ta Tl Tl Tl Tl Zn
Ta Tl Tl Tl Tl Zn 0 5 o o o 0 3 o o o 0 2 o o o 0 1 o o o 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o + 2 3 o o o 2 4 o o o 2 5 o + o 3 4 o o o 3 5 + o o 
TaZnTl4 crystallizes in the trigonal R3m space group. Ta(1) is bonded in a 7-coordinate geometry to one Zn(1), three equivalent Tl(1), and three equivalent Tl(2) atoms. The Ta(1)-Zn(1) bond length is 2.56 Å. All Ta(1)-Tl(1) bond lengths are 2.22 Å. All Ta(1)-Tl(2) bond lengths are 3.74 Å. Zn(1) is bonded in a trigonal pyramidal geometry to one Ta(1) and three equivalent Tl(1) atoms. All Zn(1)-Tl(1) bond lengths are 2.96 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 5-coordinate geometry to one Ta(1), one Zn(1), one Tl(2), and two equivalent Tl(1) atoms. The Tl(1)-Tl(2) bond length is 1.79 Å. Both Tl(1)-Tl(1) bond lengths are 1.03 Å. In the second Tl site, Tl(2) is bonded in a 6-coordinate geometry to three equivalent Ta(1) and three equivalent Tl(1) atoms.