data_Hg3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   11.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3Os
_chemical_formula_sum   'Hg3 Os1'
_cell_volume   84.56
_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  0.44  0.0  0.52  1.0
  Hg  Hg1  1  0.44  0.0  0.01  1.0
  Hg  Hg2  1  0.0  0.0  0.77  1.0
  Os  Os3  1  0.0  0.0  0.0  1.0

data_Hg3Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.92
_cell_length_b   5.02
_cell_length_c   11.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hg3Os
_chemical_formula_sum   'Hg6 Os2'
_cell_volume   169.13
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.23  1.0
  Hg  Hg1  2  0.06  0.5  0.48  1.0
  Hg  Hg2  2  0.06  0.5  0.99  1.0
  Os  Os3  2  0.0  0.0  0.0  1.0

Hg Hg Hg Os
Hg Hg Hg Os 0 0 + + o 0 0 o + o 0 0 + o o 0 2 o o o 0 2 + o o 1 3 o o o 1 2 + o - 1 2 o o - 2 2 + + o 2 2 o + o 2 2 + o o 2 3 o o + 