data_La4HfSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   6.47
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4HfSn
_chemical_formula_sum   'La4 Hf1 Sn1'
_cell_volume   191.13
_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  La1  1  0.44  0.44  0.7  1.0
  La  La2  1  0.44  0.7  0.44  1.0
  La  La3  1  0.7  0.44  0.44  1.0
  La  La4  1  0.7  0.7  0.7  1.0
  Hf  Hf0  1  0.29  0.29  0.29  1.0
  Sn  Sn5  1  0.0  0.0  0.0  1.0

data_La4HfSn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   15.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La4HfSn
_chemical_formula_sum   'La12 Hf3 Sn3'
_cell_volume   573.39
_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  9  0.09  0.18  0.47  1.0
  La  La1  3  0.0  0.0  0.3  1.0
  Hf  Hf2  3  0.0  0.0  0.71  1.0
  Sn  Sn3  3  0.0  0.0  0.0  1.0

La La La La Hf Sn
La4HfSn crystallizes in the trigonal R3m space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 3-coordinate geometry to two equivalent La(1), one Hf(1), and three equivalent Sn(1) atoms. Both La(1)-La(1) bond lengths are 1.70 Å. The La(1)-Hf(1) bond length is 3.11 Å. There are two shorter (4.01 Å) and one longer (4.13 Å) La(1)-Sn(1) bond length. In the second La site, La(2) is bonded in a 3-coordinate geometry to three equivalent Sn(1) atoms. All La(2)-Sn(1) bond lengths are 3.78 Å. Hf(1) is bonded in a 3-coordinate geometry to three equivalent La(1) and three equivalent Sn(1) atoms. All Hf(1)-Sn(1) bond lengths are 3.81 Å. Sn(1) is bonded in a 15-coordinate geometry to three equivalent La(2), nine equivalent La(1), and three equivalent Hf(1) atoms.