data_LaNbCdHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNbCdHg
_chemical_formula_sum   'La1 Nb1 Cd1 Hg1'
_cell_volume   99.61
_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  0.84  0.84  0.84  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.68  0.68  0.68  1.0
  Hg  Hg1  1  0.52  0.52  0.52  1.0

data_LaNbCdHg
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaNbCdHg
_chemical_formula_sum   'La3 Nb3 Cd3 Hg3'
_cell_volume   298.84
_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  0.16  1.0
  Nb  Nb1  3  0.0  0.0  0.0  1.0
  Cd  Cd2  3  0.0  0.0  0.32  1.0
  Hg  Hg3  3  0.0  0.0  0.48  1.0

La Nb Cd Hg
La Nb Cd Hg 0 2 o o o 0 1 + + + 2 3 o o o 
LaNbHgCd crystallizes in the trigonal R3m space group. La(1) is bonded to one Nb(1), three equivalent Hg(1), and one Cd(1) atom to form distorted LaNbCdHg3 trigonal bipyramids that share corners with six equivalent La(1)NbCdHg3 trigonal bipyramids and  a cornercorner with one Hg(1)La3Cd trigonal pyramid. The La(1)-Nb(1) bond length is 2.04 Å. All La(1)-Hg(1) bond lengths are 3.01 Å. The La(1)-Cd(1) bond length is 2.04 Å. Nb(1) is bonded in a single-bond geometry to one La(1) atom. Hg(1) is bonded to three equivalent La(1) and one Cd(1) atom to form HgLa3Cd trigonal pyramids that share  a cornercorner with one La(1)NbCdHg3 trigonal bipyramid and corners with six equivalent Hg(1)La3Cd trigonal pyramids. The Hg(1)-Cd(1) bond length is 2.04 Å. Cd(1) is bonded in a distorted linear geometry to one La(1) and one Hg(1) atom.