data_Ni4Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84
_cell_length_b   6.84
_cell_length_c   6.84
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni4Ir
_chemical_formula_sum   'Ni16 Ir4'
_cell_volume   246.37
_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
  Ni  Ni4  1  0.07  0.93  0.93  1.0
  Ni  Ni5  1  0.02  0.02  0.02  1.0
  Ni  Ni6  1  0.93  0.93  0.07  1.0
  Ni  Ni7  1  0.93  0.07  0.93  1.0
  Ni  Ni8  1  0.0  0.0  0.75  1.0
  Ni  Ni9  1  0.0  0.0  0.15  1.0
  Ni  Ni10  1  0.0  0.75  0.0  1.0
  Ni  Ni11  1  0.0  0.15  0.0  1.0
  Ni  Ni12  1  0.15  0.0  0.0  1.0
  Ni  Ni13  1  0.75  0.0  0.0  1.0
  Ni  Ni14  1  0.0  0.95  0.97  1.0
  Ni  Ni15  1  0.95  0.0  0.97  1.0
  Ni  Ni16  1  0.95  0.97  0.0  1.0
  Ni  Ni17  1  0.0  0.97  0.95  1.0
  Ni  Ni18  1  0.97  0.95  0.0  1.0
  Ni  Ni19  1  0.97  0.0  0.95  1.0
  Ir  Ir0  1  0.64  0.36  0.36  1.0
  Ir  Ir1  1  0.59  0.59  0.59  1.0
  Ir  Ir2  1  0.36  0.36  0.64  1.0
  Ir  Ir3  1  0.36  0.64  0.36  1.0

data_Ni4Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   11.17
_cell_length_b   11.17
_cell_length_c   6.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ni4Ir
_chemical_formula_sum   'Ni48 Ir12'
_cell_volume   739.1
_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
  Ni  Ni0  18  0.0  0.03  0.97  1.0
  Ni  Ni1  9  0.08  0.16  0.92  1.0
  Ni  Ni2  9  0.1  0.05  0.05  1.0
  Ni  Ni3  9  0.1  0.05  0.98  1.0
  Ni  Ni4  3  0.0  0.0  0.02  1.0
  Ir  Ir5  9  0.19  0.09  0.45  1.0
  Ir  Ir6  3  0.0  0.0  0.59  1.0

Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ir Ir Ir Ir
Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ir Ir Ir Ir 0 8 o + + 0 4 o + o 0 6 o o + 1 15 - o - 1 11 - o - 1 14 - - o 1 12 - - o 1 13 o - - 1 10 o - - 1 4 o o - 1 6 o - o 1 9 - o o 2 5 + + o 2 6 + o o 2 9 o + o 3 7 + o + 3 4 + o o 3 9 o o + 4 7 o o + 4 15 - o o 4 11 - o o 4 13 o - o 4 10 o - o 4 8 o o + 5 6 o - o 5 9 - o o 6 13 o o - 6 10 o o - 6 14 - o o 6 12 - o o 6 8 o + o 7 9 - o o 9 14 o - o 9 12 o - o 9 15 o o - 9 11 o o - 10 13 o o o 10 14 - o + 11 12 o - + 11 15 o o o 12 14 o o o 13 15 - + o 16 17 o o o 17 18 o o o 17 19 o o o 
IrNi4 crystallizes in the trigonal R3m space group. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a distorted water-like geometry to one Ir(2), one Ni(3), and one Ni(4) atom. The Ir(1)-Ir(2) bond length is 2.02 Å. The Ir(1)-Ni(3) bond length is 3.35 Å. The Ir(1)-Ni(4) bond length is 2.90 Å. In the second Ir site, Ir(2) is bonded in a 6-coordinate geometry to three equivalent Ir(1) and three equivalent Ni(3) atoms. All Ir(2)-Ni(3) bond lengths are 2.76 Å. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a T-shaped geometry to one Ni(4), two equivalent Ni(3), and two equivalent Ni(5) atoms. The Ni(1)-Ni(4) bond length is 0.50 Å. Both Ni(1)-Ni(3) bond lengths are 1.45 Å. Both Ni(1)-Ni(5) bond lengths are 0.73 Å. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to six equivalent Ni(5) atoms. All Ni(2)-Ni(5) bond lengths are 0.44 Å. In the third Ni site, Ni(3) is bonded in a 6-coordinate geometry to one Ir(1), one Ir(2), two equivalent Ni(1), and two equivalent Ni(5) atoms. Both Ni(3)-Ni(5) bond lengths are 1.41 Å. In the fourth Ni site, Ni(4) is bonded in a distorted single-bond geometry to one Ir(1) and one Ni(1) atom. In the fifth Ni site, Ni(5) is bonded in a 3-coordinate geometry to one Ni(1), one Ni(2), one Ni(3), and two equivalent Ni(5) atoms. Both Ni(5)-Ni(5) bond lengths are 0.28 Å.