data_TaCu4Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCu4Ag
_chemical_formula_sum   'Ta1 Cu4 Ag1'
_cell_volume   81.8
_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  Ta5  1  0.17  0.17  0.17  1.0
  Cu  Cu1  1  0.31  0.31  0.58  1.0
  Cu  Cu2  1  0.31  0.58  0.31  1.0
  Cu  Cu3  1  0.58  0.31  0.31  1.0
  Cu  Cu4  1  0.58  0.58  0.58  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0

data_TaCu4Ag
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   11.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaCu4Ag
_chemical_formula_sum   'Ta3 Cu12 Ag3'
_cell_volume   245.41
_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
  Cu  Cu1  9  0.09  0.19  0.6  1.0
  Cu  Cu2  3  0.0  0.0  0.42  1.0
  Ag  Ag3  3  0.0  0.0  0.0  1.0

Ta Cu Cu Cu Cu Ag
Ta Cu Cu Cu Cu Ag 0 5 o o o 0 2 o - o 0 3 - o o 0 1 o o - 0 4 o o - 0 4 o - o 0 4 - 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 4 5 o + + 4 5 + o + 4 5 + + o 
TaAgCu4 crystallizes in the trigonal R3m space group. Ta(1) is bonded in a 4-coordinate geometry to one Ag(1), three equivalent Cu(1), and three equivalent Cu(2) atoms. The Ta(1)-Ag(1) bond length is 2.01 Å. All Ta(1)-Cu(1) bond lengths are 2.37 Å. All Ta(1)-Cu(2) bond lengths are 2.98 Å. Ag(1) is bonded in a 4-coordinate geometry to one Ta(1), three equivalent Cu(1), and three equivalent Cu(2) atoms. All Ag(1)-Cu(1) bond lengths are 2.17 Å. All Ag(1)-Cu(2) bond lengths are 2.98 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one Ta(1), one Ag(1), two equivalent Cu(1), and three equivalent Cu(2) atoms. Both Cu(1)-Cu(1) bond lengths are 1.36 Å. There is one shorter (2.35 Å) and two longer (3.07 Å) Cu(1)-Cu(2) bond lengths. In the second Cu site, Cu(2) is bonded in a 15-coordinate geometry to three equivalent Ta(1), three equivalent Ag(1), and nine equivalent Cu(1) atoms.