data_HgI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.18
_cell_length_b   9.18
_cell_length_c   13.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgI2
_chemical_formula_sum   'Hg8 I16'
_cell_volume   1106.34
_cell_formula_units_Z   8
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  0.59  0.34  0.63  1.0
  Hg  Hg1  1  0.59  0.84  0.63  1.0
  Hg  Hg2  1  0.0  0.93  0.93  1.0
  Hg  Hg3  1  0.0  0.25  0.93  1.0
  Hg  Hg4  1  0.34  0.59  0.5  1.0
  Hg  Hg5  1  0.25  0.0  0.2  1.0
  Hg  Hg6  1  0.93  0.0  0.2  1.0
  Hg  Hg7  1  0.84  0.59  0.5  1.0
  I  I8  1  0.59  0.0  0.32  1.0
  I  I9  1  0.0  0.59  0.25  1.0
  I  I10  1  0.0  0.59  0.81  1.0
  I  I11  1  0.59  0.0  0.88  1.0
  I  I12  1  0.59  0.59  0.4  1.0
  I  I13  1  0.0  0.0  0.16  1.0
  I  I14  1  0.59  0.59  0.73  1.0
  I  I15  1  0.0  0.0  0.97  1.0
  I  I16  1  0.94  0.94  0.0  1.0
  I  I17  1  0.24  0.24  0.0  1.0
  I  I18  1  0.35  0.83  0.57  1.0
  I  I19  1  0.83  0.35  0.57  1.0
  I  I20  1  0.83  0.83  0.57  1.0
  I  I21  1  0.35  0.35  0.57  1.0
  I  I22  1  0.24  0.94  0.0  1.0
  I  I23  1  0.94  0.24  0.0  1.0

data_HgI2
_symmetry_space_group_name_H-M   P1
_cell_length_a   9.18
_cell_length_b   9.18
_cell_length_c   13.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgI2
_chemical_formula_sum   'Hg8 I16'
_cell_volume   1106.34
_cell_formula_units_Z   8
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  0.25  0.93  1.0
  Hg  Hg1  1  0.0  0.93  0.93  1.0
  Hg  Hg2  1  0.25  0.0  0.2  1.0
  Hg  Hg3  1  0.34  0.59  0.5  1.0
  Hg  Hg4  1  0.59  0.34  0.63  1.0
  Hg  Hg5  1  0.59  0.84  0.63  1.0
  Hg  Hg6  1  0.84  0.59  0.5  1.0
  Hg  Hg7  1  0.93  0.0  0.2  1.0
  I  I8  1  0.0  0.0  0.16  1.0
  I  I9  1  0.0  0.0  0.97  1.0
  I  I10  1  0.0  0.59  0.25  1.0
  I  I11  1  0.0  0.59  0.81  1.0
  I  I12  1  0.24  0.24  0.0  1.0
  I  I13  1  0.24  0.94  0.0  1.0
  I  I14  1  0.35  0.35  0.57  1.0
  I  I15  1  0.35  0.83  0.57  1.0
  I  I16  1  0.59  0.0  0.32  1.0
  I  I17  1  0.59  0.0  0.88  1.0
  I  I18  1  0.59  0.59  0.4  1.0
  I  I19  1  0.59  0.59  0.73  1.0
  I  I20  1  0.83  0.35  0.57  1.0
  I  I21  1  0.83  0.83  0.57  1.0
  I  I22  1  0.94  0.24  0.0  1.0
  I  I23  1  0.94  0.94  0.0  1.0

Hg Hg Hg Hg Hg Hg Hg Hg I I I I I I I I I I I I I I I I