data_TaAlTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAlTl
_chemical_formula_sum   'Ta1 Al1 Tl1'
_cell_volume   71.15
_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  Ta1  1  0.64  0.64  0.64  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.29  0.29  0.29  1.0

data_TaAlTl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   11.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaAlTl
_chemical_formula_sum   'Ta3 Al3 Tl3'
_cell_volume   213.44
_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  0.36  1.0
  Al  Al1  3  0.0  0.0  0.0  1.0
  Tl  Tl2  3  0.0  0.0  0.71  1.0

Ta Al Tl
Ta Al Tl 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 - o o 1 2 o - o 1 2 o o - 
TaTlAl crystallizes in the trigonal R3m space group. Ta(1) is bonded in a hexagonal planar geometry to three equivalent Tl(1) and three equivalent Al(1) atoms. All Ta(1)-Tl(1) bond lengths are 2.70 Å. All Ta(1)-Al(1) bond lengths are 2.70 Å. Tl(1) is bonded to three equivalent Ta(1) and four equivalent Al(1) atoms to form distorted TlTa3Al4 hexagonal pyramids that share corners with three equivalent Al(1)Ta3Tl4 hexagonal pyramids, corners with six equivalent Tl(1)Ta3Al4 hexagonal pyramids, edges with three equivalent Al(1)Ta3Tl4 hexagonal pyramids, and edges with six equivalent Tl(1)Ta3Al4 hexagonal pyramids. There are three shorter (2.73 Å) and one longer (3.29 Å) Tl(1)-Al(1) bond length. Al(1) is bonded to three equivalent Ta(1) and four equivalent Tl(1) atoms to form distorted AlTa3Tl4 hexagonal pyramids that share corners with three equivalent Tl(1)Ta3Al4 hexagonal pyramids, corners with six equivalent Al(1)Ta3Tl4 hexagonal pyramids, edges with three equivalent Tl(1)Ta3Al4 hexagonal pyramids, and edges with six equivalent Al(1)Ta3Tl4 hexagonal pyramids.