data_NiAsAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAsAu2
_chemical_formula_sum   'Ni1 As1 Au2'
_cell_volume   65.97
_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  Ni3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.6  0.6  0.6  1.0
  Au  Au1  1  0.81  0.81  0.81  1.0
  Au  Au2  1  0.21  0.21  0.21  1.0

data_NiAsAu2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   11.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NiAsAu2
_chemical_formula_sum   'Ni3 As3 Au6'
_cell_volume   197.92
_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  3  0.0  0.0  0.4  1.0
  Au  Au2  3  0.0  0.0  0.19  1.0
  Au  Au3  3  0.0  0.0  0.79  1.0

Ni As Au Au
NiAu2As crystallizes in the trigonal R3m space group. Ni(1) is bonded in a distorted linear geometry to one Au(1), one Au(2), and three equivalent As(1) atoms. The Ni(1)-Au(1) bond length is 2.10 Å. The Ni(1)-Au(2) bond length is 2.30 Å. All Ni(1)-As(1) bond lengths are 2.71 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a distorted linear geometry to one Ni(1) and four equivalent As(1) atoms. There is one shorter (2.30 Å) and three longer (2.97 Å) Au(1)-As(1) bond lengths. In the second Au site, Au(2) is bonded in a 1-coordinate geometry to one Ni(1) and three equivalent As(1) atoms. All Au(2)-As(1) bond lengths are 2.71 Å. As(1) is bonded in a 10-coordinate geometry to three equivalent Ni(1), three equivalent Au(2), and four equivalent Au(1) atoms.