data_NiAgIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAgIr4
_chemical_formula_sum   'Ni1 Ag1 Ir4'
_cell_volume   97.42
_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
  Ni  Ni5  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.83  0.83  0.83  1.0
  Ir  Ir1  1  0.57  0.74  0.74  1.0
  Ir  Ir2  1  0.74  0.74  0.57  1.0
  Ir  Ir3  1  0.74  0.57  0.74  1.0
  Ir  Ir4  1  0.57  0.57  0.57  1.0

data_NiAgIr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   12.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NiAgIr4
_chemical_formula_sum   'Ni3 Ag3 Ir12'
_cell_volume   292.27
_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
  Ni  Ni0  3  0.0  0.0  0.0  1.0
  Ag  Ag1  3  0.0  0.0  0.17  1.0
  Ir  Ir2  9  0.11  0.06  0.32  1.0
  Ir  Ir3  3  0.0  0.0  0.43  1.0

Ni Ag Ir Ir Ir Ir
Ni Ag Ir Ir Ir Ir 0 1 - - - 0 3 - - o 0 4 - o - 0 2 o - - 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 
Ir4NiAg crystallizes in the trigonal R3m space group. There are two inequivalent Ir sites. In the first Ir site, Ir(2) is bonded in a 6-coordinate geometry to three equivalent Ir(1) and three equivalent Ag(1) atoms. All Ir(2)-Ir(1) bond lengths are 1.53 Å. All Ir(2)-Ag(1) bond lengths are 3.13 Å. In the second Ir site, Ir(1) is bonded in a 5-coordinate geometry to one Ir(2), two equivalent Ir(1), one Ni(1), and one Ag(1) atom. Both Ir(1)-Ir(1) bond lengths are 0.88 Å. The Ir(1)-Ni(1) bond length is 2.48 Å. The Ir(1)-Ag(1) bond length is 1.91 Å. Ni(1) is bonded to three equivalent Ir(1) and one Ag(1) atom to form NiAgIr3 trigonal pyramids that share corners with three equivalent Ag(1)NiIr6 pentagonal bipyramids. The Ni(1)-Ag(1) bond length is 2.20 Å. Ag(1) is bonded to three equivalent Ir(1), three equivalent Ir(2), and one Ni(1) atom to form distorted AgNiIr6 pentagonal bipyramids that share corners with six equivalent Ag(1)NiIr6 pentagonal bipyramids and corners with three equivalent Ni(1)AgIr3 trigonal pyramids.