data_La2HfCu
_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   La2HfCu
_chemical_formula_sum   'La2 Hf1 Cu1'
_cell_volume   96.12
_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  0.64  0.64  0.64  1.0
  La  La3  1  0.82  0.82  0.82  1.0
  Hf  Hf1  1  0.45  0.45  0.45  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_La2HfCu
_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   La2HfCu
_chemical_formula_sum   'La6 Hf3 Cu3'
_cell_volume   288.35
_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  0.18  1.0
  La  La1  3  0.0  0.0  0.36  1.0
  Hf  Hf2  3  0.0  0.0  0.55  1.0
  Cu  Cu3  3  0.0  0.0  -0.0  1.0

La La Hf Cu
La2HfCu 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 Cu(1) atoms to form distorted corner-sharing LaLaHfCu3 trigonal bipyramids. The La(1)-La(2) bond length is 2.29 Å. The La(1)-Hf(1) bond length is 2.29 Å. All La(1)-Cu(1) bond lengths are 2.99 Å. In the second La site, La(2) is bonded in a distorted single-bond geometry to one La(1) and one Cu(1) atom. The La(2)-Cu(1) bond length is 2.29 Å. Hf(1) is bonded in a 1-coordinate geometry to one La(1) atom. Cu(1) is bonded in a 1-coordinate geometry to one La(2) and three equivalent La(1) atoms.