data_[Cd1Hg3I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.2679]
_cell_length_b [8.5195]
_cell_length_c [19.3496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CdHg3I8]
_chemical_formula_sum '[Cd1 Hg3 I8]'
_cell_volume [1362.9638]
_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
[
  Cd  Cd0  1  0.0722  0.5000  0.5148  1
  Hg  Hg1  2  0.5177  0.2748  0.5000  1
  Hg  Hg2  1  0.9576  0.0000  0.4869  1
  I  I3  2  0.0377  0.2625  0.4045  1
  I  I4  2  0.2676  0.2601  0.5960  1
  I  I5  1  0.5048  0.5000  0.3885  1
  I  I6  1  0.5740  0.0000  0.4176  1
  I  I7  1  0.7511  0.5000  0.5780  1
  I  I8  1  0.8157  0.0000  0.6133  1
]