data_GdNi4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdNi4Au
_chemical_formula_sum   'Gd1 Ni4 Au1'
_cell_volume   85.77
_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
  Gd  Gd1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.63  0.63  0.63  1.0
  Ni  Ni3  1  0.63  0.37  0.37  1.0
  Ni  Ni4  1  0.37  0.37  0.63  1.0
  Ni  Ni5  1  0.37  0.63  0.37  1.0
  Au  Au0  1  0.25  0.25  0.25  1.0

data_GdNi4Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   12.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GdNi4Au
_chemical_formula_sum   'Gd3 Ni12 Au3'
_cell_volume   257.3
_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
  Gd  Gd0  3  0.0  0.0  0.0  1.0
  Ni  Ni1  9  0.09  0.17  0.54  1.0
  Ni  Ni2  3  0.0  0.0  0.37  1.0
  Au  Au3  3  0.0  0.0  0.75  1.0

Gd Ni Ni Ni Ni Au
GdNi4Au crystallizes in the trigonal R3m space group. Gd(1) is bonded in a 10-coordinate geometry to three equivalent Ni(1), three equivalent Ni(2), and four equivalent Au(1) atoms. All Gd(1)-Ni(1) bond lengths are 2.89 Å. All Gd(1)-Ni(2) bond lengths are 2.60 Å. There are three shorter (3.03 Å) and one longer (3.04 Å) Gd(1)-Au(1) bond length. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to three equivalent Gd(1), three equivalent Ni(2), and three equivalent Au(1) atoms. All Ni(1)-Ni(2) bond lengths are 2.20 Å. All Ni(1)-Au(1) bond lengths are 2.91 Å. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to one Gd(1), one Ni(1), two equivalent Ni(2), and two equivalent Au(1) atoms. Both Ni(2)-Ni(2) bond lengths are 1.27 Å. Both Ni(2)-Au(1) bond lengths are 2.62 Å. Au(1) is bonded in a 13-coordinate geometry to four equivalent Gd(1), three equivalent Ni(1), and six equivalent Ni(2) atoms.