data_NdLu2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdLu2Au
_chemical_formula_sum   'Nd1 Lu2 Au1'
_cell_volume   98.5
_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
  Nd  Nd3  1  0.0  0.0  0.0  1.0
  Lu  Lu1  1  0.83  0.83  0.83  1.0
  Lu  Lu2  1  0.5  0.5  0.5  1.0
  Au  Au0  1  0.67  0.67  0.67  1.0

data_NdLu2Au
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NdLu2Au
_chemical_formula_sum   'Nd3 Lu6 Au3'
_cell_volume   295.51
_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
  Nd  Nd0  3  0.0  0.0  0.0  1.0
  Lu  Lu1  3  0.0  0.0  0.17  1.0
  Lu  Lu2  3  0.0  0.0  0.5  1.0
  Au  Au3  3  0.0  0.0  0.33  1.0

Nd Lu Lu Au
Lu2NdAu crystallizes in the trigonal R3m space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a distorted single-bond geometry to one Nd(1) and one Au(1) atom. The Lu(1)-Nd(1) bond length is 2.12 Å. The Lu(1)-Au(1) bond length is 2.12 Å. In the second Lu site, Lu(2) is bonded in a single-bond geometry to one Au(1) atom. The Lu(2)-Au(1) bond length is 2.12 Å. Nd(1) is bonded to one Lu(1) and three equivalent Au(1) atoms to form NdLuAu3 trigonal pyramids that share  a cornercorner with one Au(1)Nd3Lu2 trigonal bipyramid and corners with six equivalent Nd(1)LuAu3 trigonal pyramids. All Nd(1)-Au(1) bond lengths are 2.99 Å. Au(1) is bonded to one Lu(1), one Lu(2), and three equivalent Nd(1) atoms to form distorted AuNd3Lu2 trigonal bipyramids that share corners with six equivalent Au(1)Nd3Lu2 trigonal bipyramids and  a cornercorner with one Nd(1)LuAu3 trigonal pyramid.