data_LiHfCoHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHfCoHg
_chemical_formula_sum   'Li1 Hf1 Co1 Hg1'
_cell_volume   66.8
_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  Li3  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.22  0.22  0.22  1.0
  Co  Co0  1  0.83  0.83  0.83  1.0
  Hg  Hg2  1  0.61  0.61  0.61  1.0

data_LiHfCoHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   11.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiHfCoHg
_chemical_formula_sum   'Li3 Hf3 Co3 Hg3'
_cell_volume   200.41
_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  0.78  1.0
  Co  Co2  3  0.0  0.0  0.17  1.0
  Hg  Hg3  3  0.0  0.0  0.39  1.0

Li Hf Co Hg
Li Hf Co Hg 0 2 - - - 0 1 o o o 0 1 o o - 0 1 - o o 0 1 o - o 0 3 o - - 0 3 - o - 0 3 - - o 1 2 - - o 1 2 - o - 1 2 o - - 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o + o 2 3 + o o 2 3 o o + 2 3 o o o 
LiHfCoHg crystallizes in the trigonal R3m space group. Li(1) is bonded in a distorted single-bond geometry to four equivalent Hf(1), one Co(1), and three equivalent Hg(1) atoms. There is one shorter (2.46 Å) and three longer (2.92 Å) Li(1)-Hf(1) bond lengths. The Li(1)-Co(1) bond length is 1.89 Å. All Li(1)-Hg(1) bond lengths are 2.70 Å. Hf(1) is bonded in a 10-coordinate geometry to four equivalent Li(1), three equivalent Co(1), and three equivalent Hg(1) atoms. All Hf(1)-Co(1) bond lengths are 2.70 Å. All Hf(1)-Hg(1) bond lengths are 2.70 Å. Co(1) is bonded in a distorted single-bond geometry to one Li(1), three equivalent Hf(1), and one Hg(1) atom. The Co(1)-Hg(1) bond length is 2.46 Å. Hg(1) is bonded in a 7-coordinate geometry to three equivalent Li(1), three equivalent Hf(1), and one Co(1) atom.