data_Hg2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.28
_cell_length_b   6.28
_cell_length_c   8.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2Br
_chemical_formula_sum   'Hg8 Br4'
_cell_volume   384.96
_cell_formula_units_Z   4
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  Hg4  1  0.85  0.57  0.9  1.0
  Hg  Hg5  1  0.8  0.71  0.11  1.0
  Hg  Hg6  1  0.49  0.57  0.31  1.0
  Hg  Hg7  1  0.44  0.71  0.52  1.0
  Hg  Hg8  1  0.85  0.57  0.71  1.0
  Hg  Hg9  1  0.79  0.71  0.5  1.0
  Hg  Hg10  1  0.49  0.57  0.91  1.0
  Hg  Hg11  1  0.43  0.71  0.7  1.0
  Br  Br0  1  0.55  0.57  0.12  1.0
  Br  Br1  1  0.37  0.71  0.91  1.0
  Br  Br2  1  0.91  0.57  0.51  1.0
  Br  Br3  1  0.73  0.71  0.3  1.0

data_Hg2Br
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.28
_cell_length_b   7.28
_cell_length_c   8.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Hg2Br
_chemical_formula_sum   'Hg8 Br4'
_cell_volume   384.96
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.07  0.15  0.8  1.0
  Hg  Hg1  2  0.07  0.15  0.4  1.0
  Hg  Hg2  2  0.07  0.79  1.0  1.0
  Hg  Hg3  2  0.07  0.8  0.81  1.0
  Br  Br4  2  0.07  0.09  0.59  1.0
  Br  Br5  2  0.07  0.73  0.2  1.0

Hg Hg Hg Hg Hg Hg Hg Hg Br Br Br Br