data_LaY4Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   6.48
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaY4Hf
_chemical_formula_sum   'La1 Y4 Hf1'
_cell_volume   192.11
_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  0.0  0.0  0.0  1.0
  Y  Y2  1  0.71  0.71  0.45  1.0
  Y  Y3  1  0.71  0.45  0.71  1.0
  Y  Y4  1  0.45  0.71  0.71  1.0
  Y  Y5  1  0.45  0.45  0.45  1.0
  Hf  Hf0  1  0.87  0.87  0.87  1.0

data_LaY4Hf
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   15.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaY4Hf
_chemical_formula_sum   'La3 Y12 Hf3'
_cell_volume   576.34
_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
  Y  Y1  9  0.17  0.08  0.38  1.0
  Y  Y2  3  0.0  0.0  0.55  1.0
  Hf  Hf3  3  0.0  0.0  0.13  1.0

La Y Y Y Y Hf
La Y Y Y Y Hf 0 5 - - - 1 2 o o o 1 3 o o o 1 4 o o o 2 3 o o o 2 4 o o o 3 4 o o o 
LaY4Hf crystallizes in the trigonal R3m space group. La(1) is bonded in a distorted single-bond geometry to three equivalent Y(1), three equivalent Y(2), and one Hf(1) atom. All La(1)-Y(1) bond lengths are 2.89 Å. All La(1)-Y(2) bond lengths are 4.20 Å. The La(1)-Hf(1) bond length is 2.07 Å. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 3-coordinate geometry to one La(1), one Y(2), and two equivalent Y(1) atoms. The Y(1)-Y(2) bond length is 2.82 Å. Both Y(1)-Y(1) bond lengths are 1.63 Å. In the second Y site, Y(2) is bonded in a 9-coordinate geometry to three equivalent La(1), three equivalent Y(1), and three equivalent Hf(1) atoms. All Y(2)-Hf(1) bond lengths are 3.96 Å. Hf(1) is bonded in a single-bond geometry to one La(1) and three equivalent Y(2) atoms.