data_HgOs2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   2.84
_cell_angle_alpha   104.37
_cell_angle_beta   104.37
_cell_angle_gamma   117.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgOs2Se
_chemical_formula_sum   'Hg1 Os2 Se1'
_cell_volume   68.45
_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  0.89  0.0  0.0  1.0
  Os  Os1  1  0.44  0.37  0.0  1.0
  Os  Os2  1  0.44  0.63  0.0  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   2.84
_cell_length_b   5.08
_cell_length_c   5.56
_cell_angle_alpha   116.94
_cell_angle_beta   104.37
_cell_angle_gamma   90.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgOs2Se
_chemical_formula_sum   'Hg1 Os2 Se1'
_cell_volume   68.45
_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  0.0  0.89  1.0
  Os  Os1  1  0.37  0.37  0.82  1.0
  Os  Os2  1  0.63  0.63  0.07  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 1 2 o o o 