data_HgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.18
_cell_length_b   4.24
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   91.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBr
_chemical_formula_sum   'Hg2 Br2'
_cell_volume   129.63
_cell_formula_units_Z   2
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  0.55  0.06  0.79  1.0
  Hg  Hg3  1  0.39  0.18  0.53  1.0
  Br  Br0  1  0.3  0.06  0.51  1.0
  Br  Br1  1  0.64  0.18  0.81  1.0

data_HgBr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.18
_cell_length_b   4.24
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   91.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HgBr
_chemical_formula_sum   'Hg2 Br2'
_cell_volume   129.63
_cell_formula_units_Z   2
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  0.08  0.94  0.63  1.0
  Br  Br1  2  0.17  0.06  0.65  1.0

Hg Hg Br Br