data_InHgBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.47
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InHgBr2
_chemical_formula_sum   'In1 Hg1 Br2'
_cell_volume   115.52
_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  In3  1  0.87  0.87  0.87  1.0
  Hg  Hg2  1  0.93  0.93  0.93  1.0
  Br  Br0  1  0.8  0.8  0.8  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_InHgBr2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   13.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   InHgBr2
_chemical_formula_sum   'In3 Hg3 Br6'
_cell_volume   346.57
_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  0.13  1.0
  Hg  Hg1  3  0.0  0.0  0.07  1.0
  Br  Br2  3  0.0  0.0  0.0  1.0
  Br  Br3  3  0.0  0.0  0.2  1.0

In Hg Br Br
In Hg Br Br 0 2 o o o 0 1 o o o 1 3 + + + 
HgInBr2 is Cyanogen Chloride-like structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three HgInBr2 clusters. Hg(1) is bonded in a linear geometry to one In(1) and one Br(2) atom. The Hg(1)-In(1) bond length is 0.90 Å. The Hg(1)-Br(2) bond length is 0.90 Å. In(1) is bonded in a linear geometry to one Hg(1) and one Br(1) atom. The In(1)-Br(1) bond length is 0.90 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a single-bond geometry to one In(1) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one Hg(1) atom.