data_[Hg26I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [8.6184]
_cell_length_b [8.9805]
_cell_length_c [13.3072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Hg13I3]
_chemical_formula_sum '[Hg26 I6]'
_cell_volume [1029.9443]
_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  8  0.2606  0.2435  0.7336  1
  Hg  Hg1  4  0.0000  0.2248  0.5531  1
  Hg  Hg2  4  0.2519  0.0000  0.4997  1
  Hg  Hg3  4  0.5000  0.2297  0.4688  1
  Hg  Hg4  2  0.0000  0.0000  0.7758  1
  Hg  Hg5  2  0.5000  0.0000  0.2384  1
  Hg  Hg6  2  0.5000  0.0000  0.7284  1
  I  I7  4  0.2524  0.0000  0.9919  1
  I  I8  2  0.0000  0.0000  0.2960  1
]