data_HgB4Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   4.45
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgB4Os
_chemical_formula_sum   'Hg1 B4 Os1'
_cell_volume   62.23
_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
  Hg  Hg4  1  0.72  0.72  0.72  1.0
  B  B0  1  0.07  0.07  0.22  1.0
  B  B1  1  0.07  0.22  0.07  1.0
  B  B2  1  0.22  0.07  0.07  1.0
  B  B3  1  0.22  0.22  0.22  1.0
  Os  Os5  1  0.0  0.0  0.0  1.0

data_HgB4Os
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   10.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HgB4Os
_chemical_formula_sum   'Hg3 B12 Os3'
_cell_volume   186.7
_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
  Hg  Hg0  3  0.0  0.0  0.28  1.0
  B  B1  9  0.05  0.1  0.88  1.0
  B  B2  3  0.0  0.0  0.78  1.0
  Os  Os3  3  0.0  0.0  0.0  1.0

Hg B B B B Os
Hg B B B B Os 0 5 o + + 0 5 + o + 0 5 + + o 0 3 o + + 0 3 + o + 0 3 + + o 0 2 o + + 0 2 + o + 0 2 + + o 0 1 o + + 0 1 + o + 0 1 + + o 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
OsHgB4 crystallizes in the trigonal R3m space group. Os(1) is bonded in a 3-coordinate geometry to four equivalent Hg(1), three equivalent B(1), and three equivalent B(2) atoms. There are three shorter (2.63 Å) and one longer (3.07 Å) Os(1)-Hg(1) bond length. All Os(1)-B(1) bond lengths are 1.36 Å. All Os(1)-B(2) bond lengths are 2.85 Å. Hg(1) is bonded in a 7-coordinate geometry to four equivalent Os(1) and three equivalent B(1) atoms. All Hg(1)-B(1) bond lengths are 2.30 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 5-coordinate geometry to one Os(1), one Hg(1), one B(2), and two equivalent B(1) atoms. The B(1)-B(2) bond length is 1.17 Å. Both B(1)-B(1) bond lengths are 0.67 Å. In the second B site, B(2) is bonded in a 6-coordinate geometry to three equivalent Os(1) and three equivalent B(1) atoms.