data_HgOs2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   3.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgOs2Se
_chemical_formula_sum   'Hg1 Os2 Se1'
_cell_volume   65.97
_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  Hg0  1  0.07  0.0  0.0  1.0
  Os  Os1  1  0.54  0.25  0.53  1.0
  Os  Os2  1  0.54  0.75  0.53  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_HgOs2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   97.38
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgOs2Se
_chemical_formula_sum   'Hg1 Os2 Se1'
_cell_volume   65.97
_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  Hg0  1  0.0  0.07  0.0  1.0
  Os  Os1  1  0.53  0.54  0.25  1.0
  Os  Os2  1  0.53  0.54  0.75  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Hg Os Os Se
Hg Os Os Se 0 3 o o o 0 1 o o o 0 1 o o - 0 2 o - - 0 2 - - - 1 3 o o + 1 3 + o + 1 2 o o o 1 2 o - o 2 3 + + o 2 3 + + + 
Os2HgSe crystallizes in the triclinic P1 space group. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded in a 8-coordinate geometry to two equivalent Os(1), two equivalent Os(2), two equivalent Hg(1), and two equivalent Se(1) atoms. Both Os(1)-Os(1) bond lengths are 3.07 Å. There is one shorter (2.31 Å) and one longer (2.34 Å) Os(1)-Os(2) bond length. There is one shorter (2.72 Å) and one longer (2.84 Å) Os(1)-Hg(1) bond length. There is one shorter (2.95 Å) and one longer (3.06 Å) Os(1)-Se(1) bond length. In the second Os site, Os(2) is bonded in a 8-coordinate geometry to two equivalent Os(1), two equivalent Os(2), two equivalent Hg(1), and two equivalent Se(1) atoms. Both Os(2)-Os(2) bond lengths are 3.07 Å. There is one shorter (2.95 Å) and one longer (3.06 Å) Os(2)-Hg(1) bond length. There is one shorter (2.72 Å) and one longer (2.84 Å) Os(2)-Se(1) bond length. Hg(1) is bonded in a single-bond geometry to two equivalent Os(1), two equivalent Os(2), and one Se(1) atom. The Hg(1)-Se(1) bond length is 0.34 Å. Se(1) is bonded in a single-bond geometry to two equivalent Os(1), two equivalent Os(2), and one Hg(1) atom.