data_NiAs4Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAs4Ir
_chemical_formula_sum   'Ni1 As4 Ir1'
_cell_volume   105.91
_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
  As  As0  1  0.7  0.7  0.81  1.0
  As  As1  1  0.7  0.81  0.7  1.0
  As  As2  1  0.81  0.7  0.7  1.0
  As  As3  1  0.81  0.81  0.81  1.0
  Ir  Ir4  1  0.63  0.63  0.63  1.0

data_NiAs4Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   13.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NiAs4Ir
_chemical_formula_sum   'Ni3 As12 Ir3'
_cell_volume   317.72
_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
  As  As1  9  0.04  0.08  0.26  1.0
  As  As2  3  0.0  0.0  0.19  1.0
  Ir  Ir3  3  0.0  0.0  0.37  1.0

Ni As As As As Ir
Ni As As As As Ir 0 4 - - - 0 3 - - - 0 3 - - o 0 3 - o - 0 2 - - - 0 2 - - o 0 2 o - - 0 1 - - - 0 1 - o - 0 1 o - - 0 5 - - o 0 5 - o - 0 5 o - - 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
IrNiAs4 crystallizes in the trigonal R3m space group. Ir(1) is bonded in a 6-coordinate geometry to three equivalent Ni(1) and three equivalent As(1) atoms. All Ir(1)-Ni(1) bond lengths are 3.10 Å. All Ir(1)-As(1) bond lengths are 1.38 Å. Ni(1) is bonded in a distorted single-bond geometry to three equivalent Ir(1) and one As(2) atom. The Ni(1)-As(2) bond length is 2.42 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 2-coordinate geometry to one Ir(1), one As(2), and two equivalent As(1) atoms. The As(1)-As(2) bond length is 1.09 Å. Both As(1)-As(1) bond lengths are 0.63 Å. In the second As site, As(2) is bonded in a 4-coordinate geometry to one Ni(1) and three equivalent As(1) atoms.