data_LaHg2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHg2Sb
_chemical_formula_sum   'La1 Hg2 Sb1'
_cell_volume   113.86
_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  La2  1  0.77  0.77  0.77  1.0
  Hg  Hg0  1  0.92  0.92  0.92  1.0
  Hg  Hg1  1  0.85  0.85  0.85  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0

data_LaHg2Sb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   13.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaHg2Sb
_chemical_formula_sum   'La3 Hg6 Sb3'
_cell_volume   341.58
_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  0.23  1.0
  Hg  Hg1  3  0.0  0.0  0.08  1.0
  Hg  Hg2  3  0.0  0.0  0.15  1.0
  Sb  Sb3  3  0.0  0.0  0.0  1.0

La Hg Hg Sb
La Hg Hg Sb 0 2 o o o 1 2 o o o 1 3 + + + 
LaHg2Sb crystallizes in the trigonal R3m space group. La(1) is bonded in a single-bond geometry to one Hg(2) and three equivalent Sb(1) atoms. The La(1)-Hg(2) bond length is 1.02 Å. All La(1)-Sb(1) bond lengths are 3.43 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a linear geometry to one Hg(2) and one Sb(1) atom. The Hg(1)-Hg(2) bond length is 1.02 Å. The Hg(1)-Sb(1) bond length is 1.02 Å. In the second Hg site, Hg(2) is bonded in a distorted single-bond geometry to one La(1) and one Hg(1) atom. Sb(1) is bonded to three equivalent La(1) and one Hg(1) atom to form distorted corner-sharing SbLa3Hg tetrahedra.