data_NaNbHgBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNbHgBi
_chemical_formula_sum   'Na1 Nb1 Hg1 Bi1'
_cell_volume   100.05
_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
  Na  Na2  1  0.0  0.0  0.0  1.0
  Nb  Nb3  1  0.84  0.84  0.84  1.0
  Hg  Hg1  1  0.68  0.68  0.68  1.0
  Bi  Bi0  1  0.53  0.53  0.53  1.0

data_NaNbHgBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaNbHgBi
_chemical_formula_sum   'Na3 Nb3 Hg3 Bi3'
_cell_volume   300.14
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Nb  Nb1  3  0.0  0.0  0.16  1.0
  Hg  Hg2  3  0.0  0.0  0.32  1.0
  Bi  Bi3  3  0.0  0.0  0.47  1.0

Na Nb Hg Bi
Na Nb Hg Bi 0 1 - - - 1 2 o o o 2 3 o o o 
NaNbHgBi crystallizes in the trigonal R3m space group. Na(1) is bonded to one Nb(1) and three equivalent Hg(1) atoms to form distorted NaNbHg3 trigonal pyramids that share  a cornercorner with one Hg(1)Na3NbBi trigonal bipyramid, corners with six equivalent Na(1)NbHg3 trigonal pyramids, and edges with three equivalent Bi(1)Nb3Hg trigonal pyramids. The Na(1)-Nb(1) bond length is 2.01 Å. All Na(1)-Hg(1) bond lengths are 3.02 Å. Nb(1) is bonded in a distorted linear geometry to one Na(1), one Hg(1), and three equivalent Bi(1) atoms. The Nb(1)-Hg(1) bond length is 2.01 Å. All Nb(1)-Bi(1) bond lengths are 3.02 Å. Hg(1) is bonded to three equivalent Na(1), one Nb(1), and one Bi(1) atom to form distorted HgNa3NbBi trigonal bipyramids that share corners with six equivalent Hg(1)Na3NbBi trigonal bipyramids,  a cornercorner with one Na(1)NbHg3 trigonal pyramid, and corners with three equivalent Bi(1)Nb3Hg trigonal pyramids. The Hg(1)-Bi(1) bond length is 2.01 Å. Bi(1) is bonded to three equivalent Nb(1) and one Hg(1) atom to form distorted BiNb3Hg trigonal pyramids that share corners with three equivalent Hg(1)Na3NbBi trigonal bipyramids, corners with six equivalent Bi(1)Nb3Hg trigonal pyramids, and edges with three equivalent Na(1)NbHg3 trigonal pyramids.