data_LiYHfTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYHfTl
_chemical_formula_sum   'Li1 Y1 Hf1 Tl1'
_cell_volume   97.64
_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  Y3  1  0.65  0.65  0.65  1.0
  Hf  Hf0  1  0.83  0.83  0.83  1.0
  Tl  Tl2  1  0.48  0.48  0.48  1.0

data_LiYHfTl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiYHfTl
_chemical_formula_sum   'Li3 Y3 Hf3 Tl3'
_cell_volume   292.92
_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  3  0.0  0.0  0.35  1.0
  Hf  Hf2  3  0.0  0.0  0.17  1.0
  Tl  Tl3  3  0.0  0.0  0.52  1.0

Li Y Hf Tl
Li Y Hf Tl 0 2 - - - 1 3 o o o 1 2 o o o 
LiYHfTl crystallizes in the trigonal R3m space group. Li(1) is bonded to three equivalent Y(1) and one Hf(1) atom to form distorted LiY3Hf trigonal pyramids that share corners with three equivalent Hf(1)LiYTl3 trigonal bipyramids, corners with six equivalent Li(1)Y3Hf trigonal pyramids, and edges with three equivalent Tl(1)YHf3 trigonal pyramids. All Li(1)-Y(1) bond lengths are 2.99 Å. The Li(1)-Hf(1) bond length is 2.19 Å. Y(1) is bonded in a 5-coordinate geometry to three equivalent Li(1), one Hf(1), and one Tl(1) atom. The Y(1)-Hf(1) bond length is 2.19 Å. The Y(1)-Tl(1) bond length is 2.19 Å. Hf(1) is bonded to one Li(1), one Y(1), and three equivalent Tl(1) atoms to form distorted HfLiYTl3 trigonal bipyramids that share corners with six equivalent Hf(1)LiYTl3 trigonal bipyramids,  a cornercorner with one Tl(1)YHf3 trigonal pyramid, and corners with three equivalent Li(1)Y3Hf trigonal pyramids. All Hf(1)-Tl(1) bond lengths are 2.99 Å. Tl(1) is bonded to one Y(1) and three equivalent Hf(1) atoms to form distorted TlYHf3 trigonal pyramids that share  a cornercorner with one Hf(1)LiYTl3 trigonal bipyramid, corners with six equivalent Tl(1)YHf3 trigonal pyramids, and edges with three equivalent Li(1)Y3Hf trigonal pyramids.