data_HgI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   14.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgI2
_chemical_formula_sum   'Hg2 I4'
_cell_volume   291.9
_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  0.65  0.8  0.21  1.0
  Hg  Hg1  1  0.65  0.2  0.02  1.0
  I  I2  1  0.65  0.29  0.87  1.0
  I  I3  1  0.65  0.71  0.06  1.0
  I  I4  1  0.65  0.09  0.54  1.0
  I  I5  1  0.65  0.91  0.35  1.0

data_HgI2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   14.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgI2
_chemical_formula_sum   'Hg2 I4'
_cell_volume   291.9
_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  0.65  0.2  0.02  1.0
  Hg  Hg1  1  0.65  0.8  0.21  1.0
  I  I2  1  0.65  0.09  0.54  1.0
  I  I3  1  0.65  0.29  0.87  1.0
  I  I4  1  0.65  0.71  0.06  1.0
  I  I5  1  0.65  0.91  0.35  1.0

Hg Hg I I I I