data_InHgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InHgB
_chemical_formula_sum   'In1 Hg1 B1'
_cell_volume   65.33
_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
  In  In2  1  0.2  0.2  0.2  1.0
  Hg  Hg1  1  0.6  0.6  0.6  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_InHgB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   11.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   InHgB
_chemical_formula_sum   'In3 Hg3 B3'
_cell_volume   195.98
_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
  In  In0  3  0.0  0.0  0.8  1.0
  Hg  Hg1  3  0.0  0.0  0.4  1.0
  B  B2  3  0.0  0.0  0.0  1.0

In Hg B
In Hg B 0 2 o o o 0 1 - o o 0 1 o - o 0 1 o o - 1 2 o + + 1 2 + o + 1 2 + + o 
HgInB crystallizes in the trigonal R3m space group. Hg(1) is bonded in a distorted hexagonal planar geometry to three equivalent In(1) and three equivalent B(1) atoms. All Hg(1)-In(1) bond lengths are 2.72 Å. All Hg(1)-B(1) bond lengths are 2.72 Å. In(1) is bonded to three equivalent Hg(1) and one B(1) atom to form distorted corner-sharing InHg3B tetrahedra. The In(1)-B(1) bond length is 2.18 Å. B(1) is bonded in a distorted single-bond geometry to three equivalent Hg(1) and one In(1) atom.