data_NaHgB
_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   NaHgB
_chemical_formula_sum   'Na1 Hg1 B1'
_cell_volume   66.57
_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  0.61  0.61  0.61  1.0
  Hg  Hg1  1  0.22  0.22  0.22  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_NaHgB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   11.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaHgB
_chemical_formula_sum   'Na3 Hg3 B3'
_cell_volume   199.72
_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  0.39  1.0
  Hg  Hg1  3  0.0  0.0  0.78  1.0
  B  B2  3  0.0  0.0  0.0  1.0

Na Hg B
Na Hg B 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o + + 0 2 + o + 0 2 + + o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 
NaHgB crystallizes in the trigonal R3m space group. Na(1) is bonded in a hexagonal planar geometry to three equivalent Hg(1) and three equivalent B(1) atoms. All Na(1)-Hg(1) bond lengths are 2.71 Å. All Na(1)-B(1) bond lengths are 2.71 Å. Hg(1) is bonded to three equivalent Na(1) and one B(1) atom to form distorted HgNa3B tetrahedra that share corners with three equivalent B(1)Na3Hg tetrahedra, corners with six equivalent Hg(1)Na3B tetrahedra, and edges with three equivalent B(1)Na3Hg tetrahedra. The Hg(1)-B(1) bond length is 2.42 Å. B(1) is bonded to three equivalent Na(1) and one Hg(1) atom to form distorted BNa3Hg tetrahedra that share corners with three equivalent Hg(1)Na3B tetrahedra, corners with six equivalent B(1)Na3Hg tetrahedra, and edges with three equivalent Hg(1)Na3B tetrahedra.