data_TaTlAg
_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   TaTlAg
_chemical_formula_sum   'Ta1 Tl1 Ag1'
_cell_volume   70.94
_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
  Tl  Tl2  1  0.29  0.29  0.29  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0

data_TaTlAg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   11.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaTlAg
_chemical_formula_sum   'Ta3 Tl3 Ag3'
_cell_volume   212.83
_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
  Tl  Tl1  3  0.0  0.0  0.71  1.0
  Ag  Ag2  3  0.0  0.0  0.0  1.0

Ta Tl Ag
Ta Tl Ag 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o + + 0 2 + o + 0 2 + + o 1 2 o o + 1 2 o + o 1 2 + o o 
TaAgTl crystallizes in the trigonal R3m space group. Ta(1) is bonded in a hexagonal planar geometry to three equivalent Ag(1) and three equivalent Tl(1) atoms. All Ta(1)-Ag(1) bond lengths are 2.70 Å. All Ta(1)-Tl(1) bond lengths are 2.70 Å. Ag(1) is bonded to three equivalent Ta(1) and four equivalent Tl(1) atoms to form AgTa3Tl4 hexagonal pyramids that share corners with three equivalent Tl(1)Ta3Ag4 hexagonal pyramids, corners with six equivalent Ag(1)Ta3Tl4 hexagonal pyramids, edges with three equivalent Tl(1)Ta3Ag4 hexagonal pyramids, and edges with six equivalent Ag(1)Ta3Tl4 hexagonal pyramids. There are three shorter (2.74 Å) and one longer (3.25 Å) Ag(1)-Tl(1) bond length. Tl(1) is bonded to three equivalent Ta(1) and four equivalent Ag(1) atoms to form TlTa3Ag4 hexagonal pyramids that share corners with three equivalent Ag(1)Ta3Tl4 hexagonal pyramids, corners with six equivalent Tl(1)Ta3Ag4 hexagonal pyramids, edges with three equivalent Ag(1)Ta3Tl4 hexagonal pyramids, and edges with six equivalent Tl(1)Ta3Ag4 hexagonal pyramids.