data_HgBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.84
_cell_length_b   8.84
_cell_length_c   3.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBr3
_chemical_formula_sum   'Hg2 Br6'
_cell_volume   265.13
_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  Hg6  1  0.58  0.99  0.87  1.0
  Hg  Hg7  1  0.58  0.01  0.96  1.0
  Br  Br0  1  0.58  0.25  0.87  1.0
  Br  Br1  1  0.58  0.75  0.96  1.0
  Br  Br2  1  0.34  0.91  0.87  1.0
  Br  Br3  1  0.81  0.09  0.96  1.0
  Br  Br4  1  0.34  0.09  0.96  1.0
  Br  Br5  1  0.81  0.91  0.87  1.0

data_HgBr3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.83
_cell_length_b   8.84
_cell_length_c   8.84
_cell_angle_alpha   117.68
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HgBr3
_chemical_formula_sum   'Hg2 Br6'
_cell_volume   265.13
_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  0.46  0.5  0.99  1.0
  Br  Br1  2  0.46  0.26  0.91  1.0
  Br  Br2  2  0.46  0.5  0.25  1.0
  Br  Br3  2  0.46  0.74  0.91  1.0

Hg Hg Br Br Br Br Br Br
Hg Hg Br Br Br Br Br Br 0 1 o + o 0 2 o + o 0 3 o o o 0 4 o o o 0 5 o + o 1 2 o o o 1 3 o - o 1 4 o - o 1 5 o o o 2 6 o o o 3 7 o o o 4 6 o + o 5 7 o - o 