data_NiAg5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAg5
_chemical_formula_sum   'Ni1 Ag5'
_cell_volume   110.46
_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
  Ni  Ni5  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.76  0.76  0.86  1.0
  Ag  Ag1  1  0.71  0.71  0.71  1.0
  Ag  Ag2  1  0.86  0.76  0.76  1.0
  Ag  Ag3  1  0.86  0.86  0.86  1.0
  Ag  Ag4  1  0.76  0.86  0.76  1.0

data_NiAg5
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   13.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NiAg5
_chemical_formula_sum   'Ni3 Ag15'
_cell_volume   331.37
_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
  Ni  Ni0  3  0.0  0.0  0.0  1.0
  Ag  Ag1  9  0.03  0.06  0.21  1.0
  Ag  Ag2  3  0.0  0.0  0.14  1.0
  Ag  Ag3  3  0.0  0.0  0.29  1.0

Ni Ag Ag Ag Ag Ag
Ni Ag Ag Ag Ag Ag 0 4 - - - 1 5 o o o 1 3 o o o 1 2 o o o 1 4 o o o 2 5 o o o 2 3 o o o 3 5 o o o 3 4 o o o 4 5 o o o 
NiAg5 crystallizes in the trigonal R3m space group. Ni(1) is bonded in a distorted single-bond geometry to one Ag(3) and three equivalent Ag(2) atoms. The Ni(1)-Ag(3) bond length is 1.91 Å. All Ni(1)-Ag(2) bond lengths are 3.17 Å. There are three inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 2-coordinate geometry to one Ag(2), one Ag(3), and two equivalent Ag(1) atoms. The Ag(1)-Ag(2) bond length is 1.10 Å. The Ag(1)-Ag(3) bond length is 0.88 Å. Both Ag(1)-Ag(1) bond lengths are 0.51 Å. In the second Ag site, Ag(2) is bonded in a 6-coordinate geometry to three equivalent Ni(1) and three equivalent Ag(1) atoms. In the third Ag site, Ag(3) is bonded in a 4-coordinate geometry to one Ni(1) and three equivalent Ag(1) atoms.