data_GdNi4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_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   95.95
_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  Gd0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.72  0.72  0.55  1.0
  Ni  Ni2  1  0.72  0.55  0.72  1.0
  Ni  Ni3  1  0.55  0.72  0.72  1.0
  Ni  Ni4  1  0.55  0.55  0.55  1.0
  Au  Au5  1  0.82  0.82  0.82  1.0

data_GdNi4Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.59
_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   287.84
_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  0.12  0.06  0.34  1.0
  Ni  Ni2  3  0.0  0.0  0.45  1.0
  Au  Au3  3  0.0  0.0  0.18  1.0

Gd Ni Ni Ni Ni Au
GdNi4Au crystallizes in the trigonal R3m space group. Gd(1) is bonded in a trigonal pyramidal geometry to three equivalent Ni(1) and one Au(1) atom. All Gd(1)-Ni(1) bond lengths are 2.44 Å. The Gd(1)-Au(1) bond length is 2.31 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 5-coordinate geometry to one Gd(1), one Ni(2), two equivalent Ni(1), and one Au(1) atom. The Ni(1)-Ni(2) bond length is 1.57 Å. Both Ni(1)-Ni(1) bond lengths are 0.91 Å. The Ni(1)-Au(1) bond length is 2.01 Å. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to three equivalent Ni(1) and three equivalent Au(1) atoms. All Ni(2)-Au(1) bond lengths are 3.07 Å. Au(1) is bonded in a 7-coordinate geometry to one Gd(1), three equivalent Ni(1), and three equivalent Ni(2) atoms.