data_ZrTaAg4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTaAg4
_chemical_formula_sum   'Zr1 Ta1 Ag4'
_cell_volume   114.35
_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
  Zr  Zr5  1  0.0  0.0  0.0  1.0
  Ta  Ta4  1  0.78  0.78  0.78  1.0
  Ag  Ag0  1  0.82  0.82  0.89  1.0
  Ag  Ag1  1  0.82  0.89  0.82  1.0
  Ag  Ag2  1  0.89  0.82  0.82  1.0
  Ag  Ag3  1  0.89  0.89  0.89  1.0

data_ZrTaAg4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   13.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrTaAg4
_chemical_formula_sum   'Zr3 Ta3 Ag12'
_cell_volume   343.06
_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
  Zr  Zr0  3  0.0  0.0  0.0  1.0
  Ta  Ta1  3  0.0  0.0  0.22  1.0
  Ag  Ag2  9  0.02  0.05  0.16  1.0
  Ag  Ag3  3  0.0  0.0  0.11  1.0

Zr Ta Ag Ag Ag Ag
Zr Ta Ag Ag Ag Ag 0 5 - - - 1 4 o o o 1 3 o o o 1 2 o o o 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
AgZrTaAg3 is Zincblende, Sphalerite structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three AgZr clusters and three TaAg3 clusters. In each AgZr cluster, Zr(1) is bonded in a single-bond geometry to one Ag(2) atom. The Zr(1)-Ag(2) bond length is 1.47 Å. Ag(2) is bonded in a distorted single-bond geometry to one Zr(1) atom. In each TaAg3 cluster, Ta(1) is bonded in a 3-coordinate geometry to three equivalent Ag(1) atoms. All Ta(1)-Ag(1) bond lengths are 0.85 Å. Ag(1) is bonded in a 2-coordinate geometry to one Ta(1) and two equivalent Ag(1) atoms. Both Ag(1)-Ag(1) bond lengths are 0.41 Å.