data_TaTiAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   4.43
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTiAg
_chemical_formula_sum   'Ta1 Ti1 Ag1'
_cell_volume   61.41
_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  0.13  0.13  0.13  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.57  0.57  0.57  1.0

data_TaTiAg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   10.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaTiAg
_chemical_formula_sum   'Ta3 Ti3 Ag3'
_cell_volume   184.24
_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  0.87  1.0
  Ti  Ti1  3  0.0  0.0  0.0  1.0
  Ag  Ag2  3  0.0  0.0  0.43  1.0

Ta Ti Ag
Ta Ti Ag 0 1 o o o 0 2 o o - 0 2 o - o 0 2 - o o 1 2 o - - 1 2 - o - 1 2 - - o 
TiTaAg crystallizes in the trigonal R3m space group. Ti(1) is bonded to one Ta(1) and three equivalent Ag(1) atoms to form distorted TiTaAg3 tetrahedra that share corners with three equivalent Ta(1)TiAg3 tetrahedra, corners with six equivalent Ti(1)TaAg3 tetrahedra, and edges with three equivalent Ta(1)TiAg3 tetrahedra. The Ti(1)-Ta(1) bond length is 1.43 Å. All Ti(1)-Ag(1) bond lengths are 2.78 Å. Ta(1) is bonded to one Ti(1) and three equivalent Ag(1) atoms to form distorted TaTiAg3 tetrahedra that share corners with three equivalent Ti(1)TaAg3 tetrahedra, corners with six equivalent Ta(1)TiAg3 tetrahedra, and edges with three equivalent Ti(1)TaAg3 tetrahedra. All Ta(1)-Ag(1) bond lengths are 2.78 Å. Ag(1) is bonded in a 6-coordinate geometry to three equivalent Ti(1) and three equivalent Ta(1) atoms.