data_BaCu4Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCu4Ag
_chemical_formula_sum   'Ba1 Cu4 Ag1'
_cell_volume   105.42
_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
  Ba  Ba1  1  0.87  0.87  0.87  1.0
  Cu  Cu2  1  0.79  0.79  0.71  1.0
  Cu  Cu3  1  0.79  0.71  0.79  1.0
  Cu  Cu4  1  0.71  0.79  0.79  1.0
  Cu  Cu5  1  0.71  0.71  0.71  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0

data_BaCu4Ag
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   12.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCu4Ag
_chemical_formula_sum   'Ba3 Cu12 Ag3'
_cell_volume   316.27
_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
  Ba  Ba0  3  0.0  0.0  0.13  1.0
  Cu  Cu1  9  0.05  0.03  0.24  1.0
  Cu  Cu2  3  0.0  0.0  0.29  1.0
  Ag  Ag3  3  0.0  0.0  0.0  1.0

Ba Cu Cu Cu Cu Ag
Ba Cu Cu Cu Cu Ag 0 3 o o o 0 2 o o o 0 1 o o o 0 5 + + + 1 2 o o o 1 3 o o o 1 4 o o o 2 3 o o o 2 4 o o o 3 4 o o o 
BaAg(Cu)4 is Zincblende, Sphalerite structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three BaAg clusters and three Cu clusters. In each BaAg cluster, Ba(1) is bonded in a distorted single-bond geometry to one Ag(1) atom. The Ba(1)-Ag(1) bond length is 1.63 Å. Ag(1) is bonded in a single-bond geometry to one Ba(1) atom. In each Cu cluster, there are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to one Cu(2) and two equivalent Cu(1) atoms. The Cu(1)-Cu(2) bond length is 0.72 Å. Both Cu(1)-Cu(1) bond lengths are 0.42 Å. In the second Cu site, Cu(2) is bonded in a 3-coordinate geometry to three equivalent Cu(1) atoms.