data_HgOsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   8.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgOsBr2
_chemical_formula_sum   'Hg1 Os1 Br2'
_cell_volume   88.84
_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  0.59  0.59  0.73  1.0
  Os  Os3  1  0.0  0.0  0.62  1.0
  Br  Br0  1  0.59  0.59  0.11  1.0
  Br  Br1  1  0.0  0.0  0.44  1.0

data_HgOsBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   8.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HgOsBr2
_chemical_formula_sum   'Hg2 Os2 Br4'
_cell_volume   177.69
_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  0.09  0.5  0.73  1.0
  Os  Os1  2  0.0  0.0  0.62  1.0
  Br  Br2  2  0.0  0.0  0.44  1.0
  Br  Br3  2  0.09  0.5  0.11  1.0

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