data_Hg2Bi2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.62
_cell_length_b   8.62
_cell_length_c   8.62
_cell_angle_alpha   153.81
_cell_angle_beta   153.81
_cell_angle_gamma   37.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2Bi2Os
_chemical_formula_sum   'Hg2 Bi2 Os1'
_cell_volume   124.59
_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  Hg2  1  0.0  0.95  0.08  1.0
  Hg  Hg3  1  0.95  0.0  0.08  1.0
  Bi  Bi0  1  0.0  0.0  0.63  1.0
  Bi  Bi1  1  0.0  0.0  0.7  1.0
  Os  Os4  1  0.0  0.0  0.0  1.0

data_Hg2Bi2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   108.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hg2Bi2Os
_chemical_formula_sum   'Hg4 Bi4 Os2'
_cell_volume   249.18
_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  4  0.48  0.48  0.87  1.0
  Bi  Bi1  2  0.0  0.0  0.3  1.0
  Bi  Bi2  2  0.0  0.0  0.37  1.0
  Os  Os3  2  0.0  0.0  0.0  1.0

Hg Hg Bi Bi Os
Hg Hg Bi Bi Os 0 1 - + o 0 4 o + o 1 4 + o o 2 3 o o o 