data_HgI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.83
_cell_length_b   8.83
_cell_length_c   26.75
_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   'Hg4 I8'
_cell_volume   2088.0
_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  0.5  0.25  0.07  1.0
  Hg  Hg5  1  0.75  0.5  0.18  1.0
  Hg  Hg6  1  0.25  0.5  0.18  1.0
  Hg  Hg7  1  0.5  0.75  0.07  1.0
  I  I0  1  0.77  0.23  0.13  1.0
  I  I1  1  0.23  0.23  0.13  1.0
  I  I2  1  0.5  1.0  1.0  1.0
  I  I3  1  0.5  0.5  0.0  1.0
  I  I8  1  0.0  0.5  0.25  1.0
  I  I9  1  0.5  0.5  0.25  1.0
  I  I10  1  0.77  0.77  0.13  1.0
  I  I11  1  0.23  0.77  0.13  1.0

Hg Hg Hg Hg I I I I I I I I 0 5 o o o 0 6 o - - 0 4 o o o 0 7 o o o 1 9 o o o 1 4 o o o 1 10 o o o 1 8 + o o 2 5 o o o 2 11 o o o 2 8 o o o 2 9 o o o 3 11 o o o 3 7 o o o 3 6 o o - 3 10 o o o 
data_HgI2
_symmetry_space_group_name_H-M   P-4m2
_cell_length_a   8.83
_cell_length_b   8.83
_cell_length_c   26.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   115
_chemical_formula_structural   HgI2
_chemical_formula_sum   'Hg4 I8'
_cell_volume   2088.0
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'y, -x, -z'
  3  '-x, -y, z'
  4  '-y, x, -z'
  5  '-x, y, z'
  6  '-y, -x, -z'
  7  'x, -y, z'
  8  'y, x, -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  4  0.0  0.25  0.94  1.0
  I  I1  4  0.27  0.27  0.0  1.0
  I  I2  2  0.0  0.0  0.13  1.0
  I  I3  2  0.0  0.5  0.87  1.0

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