data_Hg2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.0
_cell_length_b   6.73
_cell_length_c   2.49
_cell_angle_alpha   85.85
_cell_angle_beta   73.35
_cell_angle_gamma   20.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2Br
_chemical_formula_sum   'Hg2 Br1'
_cell_volume   32.73
_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  Hg1  1  0.1  0.24  0.45  1.0
  Hg  Hg2  1  0.1  0.24  0.82  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Hg2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.2
_cell_length_b   2.49
_cell_length_c   6.73
_cell_angle_alpha   85.85
_cell_angle_beta   80.57
_cell_angle_gamma   63.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2Br
_chemical_formula_sum   'Hg2 Br1'
_cell_volume   32.73
_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  0.18  0.92  0.66  1.0
  Hg  Hg1  1  0.55  0.56  0.66  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

Hg Hg Br