data_Ag4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.65
_cell_length_b   7.65
_cell_length_c   7.65
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ag4B
_chemical_formula_sum   'Ag16 B4'
_cell_volume   344.99
_cell_formula_units_Z   4
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
  Ag  Ag0  1  0.42  0.42  0.58  1.0
  Ag  Ag1  1  0.42  0.58  0.42  1.0
  Ag  Ag2  1  0.58  0.42  0.42  1.0
  Ag  Ag3  1  0.0  0.0  0.0  1.0
  Ag  Ag4  1  0.0  0.0  0.13  1.0
  Ag  Ag5  1  0.0  0.0  0.71  1.0
  Ag  Ag6  1  0.0  0.71  0.0  1.0
  Ag  Ag7  1  0.0  0.13  0.0  1.0
  Ag  Ag8  1  0.71  0.0  0.0  1.0
  Ag  Ag9  1  0.13  0.0  0.0  1.0
  Ag  Ag10  1  0.42  0.0  0.21  1.0
  Ag  Ag11  1  0.0  0.42  0.21  1.0
  Ag  Ag12  1  0.42  0.21  0.0  1.0
  Ag  Ag13  1  0.0  0.21  0.42  1.0
  Ag  Ag14  1  0.21  0.0  0.42  1.0
  Ag  Ag15  1  0.21  0.42  0.0  1.0
  B  B16  1  0.79  0.79  0.21  1.0
  B  B17  1  0.79  0.21  0.79  1.0
  B  B18  1  0.21  0.79  0.79  1.0
  B  B19  1  0.62  0.62  0.62  1.0

data_Ag4B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.5
_cell_length_b   12.5
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ag4B
_chemical_formula_sum   'Ag48 B12'
_cell_volume   1034.97
_cell_formula_units_Z   12
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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Ag  Ag0  18  -0.0  0.21  0.21  1.0
  Ag  Ag1  9  0.08  0.04  0.04  1.0
  Ag  Ag2  9  0.1  0.19  0.9  1.0
  Ag  Ag3  9  0.11  0.06  0.47  1.0
  Ag  Ag4  3  0.0  0.0  0.0  1.0
  B  B5  9  0.2  0.39  0.6  1.0
  B  B6  3  0.0  0.0  0.62  1.0

Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag B B B B
Ag4B crystallizes in the trigonal R3m space group. There are five inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a distorted single-bond geometry to two equivalent Ag(5) and one B(2) atom. Both Ag(1)-Ag(5) bond lengths are 2.61 Å. The Ag(1)-B(2) bond length is 1.69 Å. In the second Ag site, Ag(2) is bonded in a trigonal non-coplanar geometry to three equivalent Ag(3) atoms. All Ag(2)-Ag(3) bond lengths are 0.95 Å. In the third Ag site, Ag(3) is bonded in a single-bond geometry to one Ag(2), two equivalent Ag(4), two equivalent Ag(5), and one B(1) atom. Both Ag(3)-Ag(4) bond lengths are 2.10 Å. Both Ag(3)-Ag(5) bond lengths are 2.28 Å. The Ag(3)-B(1) bond length is 2.24 Å. In the fourth Ag site, Ag(4) is bonded in a 4-coordinate geometry to two equivalent Ag(3), four equivalent Ag(5), and two equivalent B(1) atoms. There are two shorter (2.68 Å) and two longer (3.16 Å) Ag(4)-Ag(5) bond lengths. Both Ag(4)-B(1) bond lengths are 2.66 Å. In the fifth Ag site, Ag(5) is bonded in a 7-coordinate geometry to one Ag(1), one Ag(3), two equivalent Ag(4), two equivalent Ag(5), and one B(1) atom. Both Ag(5)-Ag(5) bond lengths are 2.61 Å. The Ag(5)-B(1) bond length is 2.60 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to one Ag(3), two equivalent Ag(4), and two equivalent Ag(5) atoms. In the second B site, B(2) is bonded in a 3-coordinate geometry to three equivalent Ag(1) atoms.