data_HgI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.68
_cell_length_b   14.68
_cell_length_c   14.68
_cell_angle_alpha   143.48
_cell_angle_beta   143.48
_cell_angle_gamma   52.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgI2
_chemical_formula_sum   'Hg8 I16'
_cell_volume   1113.57
_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  0.25  0.0  0.61  1.0
  Hg  Hg1  1  0.95  0.0  0.61  1.0
  Hg  Hg2  1  0.35  0.0  0.13  1.0
  Hg  Hg3  1  0.25  0.6  0.97  1.0
  Hg  Hg4  1  0.6  0.35  0.55  1.0
  Hg  Hg5  1  0.6  0.65  0.55  1.0
  Hg  Hg6  1  0.6  0.25  0.03  1.0
  Hg  Hg7  1  0.0  0.35  0.19  1.0
  I  I8  1  0.6  0.0  0.29  1.0
  I  I9  1  0.0  0.0  0.45  1.0
  I  I10  1  0.6  0.0  0.87  1.0
  I  I11  1  0.0  0.0  0.87  1.0
  I  I12  1  0.76  0.24  0.16  1.0
  I  I13  1  0.24  0.76  0.16  1.0
  I  I14  1  0.36  0.76  0.58  1.0
  I  I15  1  0.84  0.24  0.58  1.0
  I  I16  1  0.84  0.76  0.58  1.0
  I  I17  1  0.36  0.24  0.58  1.0
  I  I18  1  0.24  0.24  0.16  1.0
  I  I19  1  0.36  0.36  0.0  1.0
  I  I20  1  0.0  0.6  0.95  1.0
  I  I21  1  0.0  0.0  0.95  1.0
  I  I22  1  0.0  0.6  0.21  1.0
  I  I23  1  0.0  0.0  0.37  1.0

data_HgI2
_symmetry_space_group_name_H-M   P1
_cell_length_a   9.2
_cell_length_b   9.2
_cell_length_c   14.68
_cell_angle_alpha   108.26
_cell_angle_beta   108.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgI2
_chemical_formula_sum   'Hg8 I16'
_cell_volume   1113.57
_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  0.13  0.78  0.78  1.0
  Hg  Hg1  1  0.2  0.95  0.6  1.0
  Hg  Hg2  1  0.37  0.72  0.12  1.0
  Hg  Hg3  1  0.61  0.36  0.36  1.0
  Hg  Hg4  1  0.61  0.66  0.66  1.0
  Hg  Hg5  1  0.78  0.43  0.18  1.0
  Hg  Hg6  1  0.84  0.19  0.84  1.0
  Hg  Hg7  1  0.9  0.95  0.3  1.0
  I  I8  1  0.29  0.69  0.69  1.0
  I  I9  1  0.34  0.22  0.98  1.0
  I  I10  1  0.34  0.74  0.51  1.0
  I  I11  1  0.35  0.95  0.35  1.0
  I  I12  1  0.37  0.37  0.37  1.0
  I  I13  1  0.39  0.92  0.16  1.0
  I  I14  1  0.45  0.45  0.45  1.0
  I  I15  1  0.61  0.21  0.61  1.0
  I  I16  1  0.64  0.64  0.27  1.0
  I  I17  1  0.82  0.22  0.45  1.0
  I  I18  1  0.82  0.74  0.98  1.0
  I  I19  1  0.87  0.87  0.87  1.0
  I  I20  1  0.87  0.27  0.27  1.0
  I  I21  1  0.92  0.39  0.16  1.0
  I  I22  1  0.92  0.92  0.69  1.0
  I  I23  1  0.95  0.95  0.95  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
Hg Hg Hg Hg Hg Hg Hg Hg I I I I I I I I I I I I I I I I 0 23 o o o 0 9 o o o 0 14 o - o 0 17 o o o 0 19 o o + 0 22 o - o 1 15 o o o 1 8 o o o 1 9 + o o 1 18 + o + 1 11 + o o 1 22 + - o 2 18 o o o 2 8 o o o 2 17 o o o 3 13 o o + 3 17 o o o 3 19 o o + 3 20 o o o 4 18 o o o 4 15 o o o 4 8 o o o 4 17 o o o 5 19 o o o 5 10 o + o 5 14 o o o 6 12 o o o 6 10 o o - 6 17 o o - 6 19 o o o 7 22 o o o 7 18 o o o 7 11 o o - 7 21 o o - 7 17 o o o 8 15 o o o 8 17 o o o 9 23 o o o 9 15 - o o 9 22 o - o 10 12 o o + 10 14 o - o 10 17 o o o 11 21 o o o 11 16 - - o 11 17 o o + 11 18 o o + 12 17 + o o 12 17 o o - 13 17 o + o 13 20 o o - 14 22 o o o 15 20 + o o 16 21 + + o 17 21 o o - 17 18 o o o 17 19 o o + 18 22 o o o 20 23 o + + 20 22 o o + 22 23 o + o 