data_LiHfAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHfAg
_chemical_formula_sum   'Li1 Hf1 Ag1'
_cell_volume   64.64
_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  Li2  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.19  0.19  0.19  1.0
  Ag  Ag0  1  0.78  0.78  0.78  1.0

data_LiHfAg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   11.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiHfAg
_chemical_formula_sum   'Li3 Hf3 Ag3'
_cell_volume   193.91
_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
  Hf  Hf1  3  0.0  0.0  0.81  1.0
  Ag  Ag2  3  0.0  0.0  0.22  1.0

Li Hf Ag
Li Hf Ag 0 2 - - - 0 2 - o - 0 2 o - - 0 2 - - o 0 1 o o o 1 2 o - - 1 2 - o - 1 2 - - o 
LiHfAg is half-Heusler structured and crystallizes in the trigonal R3m space group. Li(1) is bonded in a 8-coordinate geometry to four equivalent Hf(1) and four equivalent Ag(1) atoms. There is one shorter (2.04 Å) and three longer (3.07 Å) Li(1)-Hf(1) bond lengths. There is one shorter (2.45 Å) and three longer (2.88 Å) Li(1)-Ag(1) bond lengths. Hf(1) is bonded in a 1-coordinate geometry to four equivalent Li(1) and three equivalent Ag(1) atoms. All Hf(1)-Ag(1) bond lengths are 2.73 Å. Ag(1) is bonded in a 7-coordinate geometry to four equivalent Li(1) and three equivalent Hf(1) atoms.