data_HgI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   7.46
_cell_length_c   28.38
_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   'Hg2 I4'
_cell_volume   988.05
_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  0.5  0.16  0.25  1.0
  Hg  Hg1  1  0.0  0.66  0.25  1.0
  I  I2  1  0.5  0.9  0.19  1.0
  I  I3  1  0.5  0.41  0.32  1.0
  I  I4  1  0.0  0.4  0.19  1.0
  I  I5  1  0.0  0.91  0.32  1.0

Hg I I 0 1 o o o 0 2 o o o 
data_HgI2
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   7.46
_cell_length_b   4.67
_cell_length_c   28.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   HgI2
_chemical_formula_sum   'Hg2 I4'
_cell_volume   988.05
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.5  1.0
  I  I1  4  0.24  0.5  0.43  1.0
