data_HgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.28
_cell_length_b   4.01
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBr
_chemical_formula_sum   'Hg4 Br4'
_cell_volume   244.92
_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  0.08  0.01  0.93  1.0
  Hg  Hg5  1  0.35  0.0  0.9  1.0
  Hg  Hg6  1  0.94  0.01  0.04  1.0
  Hg  Hg7  1  0.21  0.0  0.01  1.0
  Br  Br0  1  0.67  0.01  0.77  1.0
  Br  Br1  1  0.47  0.0  0.8  1.0
  Br  Br2  1  0.81  0.01  0.14  1.0
  Br  Br3  1  0.61  0.0  0.17  1.0

data_HgBr
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   5.94
_cell_length_b   4.01
_cell_length_c   10.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   HgBr
_chemical_formula_sum   'Hg4 Br4'
_cell_volume   244.92
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  '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  0.43  0.0  0.21  1.0
  Hg  Hg1  2  0.46  0.0  0.94  1.0
  Br  Br2  2  0.3  0.0  0.53  1.0
  Br  Br3  2  0.33  0.0  0.33  1.0

Hg Hg Hg Hg Br Br Br Br