data_HgI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   25.87
_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   'Hg1 I2'
_cell_volume   493.77
_cell_formula_units_Z   1
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  0.5  0.5  0.27  1.0
  I  I1  1  0.5  0.0  0.2  1.0
  I  I2  1  0.0  0.5  0.34  1.0

Hg I I 0 2 o o o 0 2 + o o 0 1 o o o 0 1 o + o 
data_HgI2
_symmetry_space_group_name_H-M   P-4m2
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   25.87
_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   'Hg1 I2'
_cell_volume   493.77
_cell_formula_units_Z   1
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  1  0.5  0.5  0.0  1.0
  I  I1  2  0.0  0.5  0.07  1.0
