data_La2HfAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2HfAu
_chemical_formula_sum   'La2 Hf1 Au1'
_cell_volume   100.63
_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
  La  La2  1  0.85  0.85  0.85  1.0
  La  La3  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.69  0.69  0.69  1.0
  Au  Au0  1  0.54  0.54  0.54  1.0

data_La2HfAu
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La2HfAu
_chemical_formula_sum   'La6 Hf3 Au3'
_cell_volume   301.88
_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
  La  La0  3  0.0  0.0  0.0  1.0
  La  La1  3  0.0  0.0  0.15  1.0
  Hf  Hf2  3  0.0  0.0  0.31  1.0
  Au  Au3  3  0.0  0.0  0.46  1.0

La La Hf Au
La La Hf Au 0 2 o o o 0 1 + + + 2 3 o o o 
La2HfAu crystallizes in the trigonal R3m space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to one La(2), one Hf(1), and three equivalent Au(1) atoms to form distorted corner-sharing LaLaHfAu3 trigonal bipyramids. The La(1)-La(2) bond length is 1.97 Å. The La(1)-Hf(1) bond length is 1.97 Å. All La(1)-Au(1) bond lengths are 3.03 Å. In the second La site, La(2) is bonded in a 4-coordinate geometry to one La(1) and three equivalent Hf(1) atoms. All La(2)-Hf(1) bond lengths are 3.03 Å. Hf(1) is bonded in a distorted linear geometry to one La(1), three equivalent La(2), and one Au(1) atom. The Hf(1)-Au(1) bond length is 1.97 Å. Au(1) is bonded in a distorted single-bond geometry to three equivalent La(1) and one Hf(1) atom.