data_HgI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.88
_cell_length_b   8.88
_cell_length_c   4.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgI3
_chemical_formula_sum   'Hg2 I6'
_cell_volume   291.43
_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  Hg0  1  0.0  0.12  0.07  1.0
  Hg  Hg1  1  0.44  0.56  0.2  1.0
  I  I2  1  0.0  0.91  0.2  1.0
  I  I3  1  0.92  0.23  0.2  1.0
  I  I4  1  0.08  0.23  0.2  1.0
  I  I5  1  0.44  0.78  0.07  1.0
  I  I6  1  0.52  0.45  0.07  1.0
  I  I7  1  0.36  0.45  0.07  1.0

data_HgI3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.27
_cell_length_b   8.88
_cell_length_c   8.88
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HgI3
_chemical_formula_sum   'Hg2 I6'
_cell_volume   291.43
_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  0.07  0.22  0.22  1.0
  I  I1  2  0.07  0.7  0.89  1.0
  I  I2  2  0.07  0.78  0.57  1.0
  I  I3  2  0.07  0.86  0.89  1.0

Hg Hg I I I I I I