data_LiY4Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   6.38
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiY4Hf
_chemical_formula_sum   'Li1 Y4 Hf1'
_cell_volume   183.39
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Y  Y2  1  0.62  0.62  0.4  1.0
  Y  Y3  1  0.62  0.4  0.62  1.0
  Y  Y4  1  0.4  0.62  0.62  1.0
  Y  Y5  1  0.4  0.4  0.4  1.0
  Hf  Hf0  1  0.76  0.76  0.76  1.0

data_LiY4Hf
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   15.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiY4Hf
_chemical_formula_sum   'Li3 Y12 Hf3'
_cell_volume   550.16
_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
  Li  Li0  3  0.0  0.0  0.0  1.0
  Y  Y1  9  0.15  0.07  0.45  1.0
  Y  Y2  3  0.0  0.0  0.6  1.0
  Hf  Hf3  3  0.0  0.0  0.24  1.0

Li Y Y Y Y Hf
LiY4Hf crystallizes in the trigonal R3m space group. Li(1) is bonded in a 7-coordinate geometry to three equivalent Y(1), three equivalent Y(2), and one Hf(1) atom. All Li(1)-Y(1) bond lengths are 3.44 Å. All Li(1)-Y(2) bond lengths are 3.83 Å. The Li(1)-Hf(1) bond length is 3.69 Å. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 2-coordinate geometry to one Li(1), one Y(2), two equivalent Y(1), and two equivalent Hf(1) atoms. The Y(1)-Y(2) bond length is 2.42 Å. Both Y(1)-Y(1) bond lengths are 1.39 Å. There is one shorter (3.39 Å) and one longer (3.50 Å) Y(1)-Hf(1) bond length. In the second Y site, Y(2) is bonded in a 9-coordinate geometry to three equivalent Li(1), three equivalent Y(1), and three equivalent Hf(1) atoms. All Y(2)-Hf(1) bond lengths are 3.71 Å. Hf(1) is bonded in a 10-coordinate geometry to one Li(1), three equivalent Y(2), and six equivalent Y(1) atoms.