data_[Zn1Hg3I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.0367]
_cell_length_b [8.3464]
_cell_length_c [19.1552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [ZnHg3I8]
_chemical_formula_sum '[Zn1 Hg3 I8]'
_cell_volume [1284.8862]
_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
[
  Zn  Zn0  1  0.8796  0.0000  0.5624  1
  Hg  Hg1  2  0.5473  0.2544  0.4813  1
  Hg  Hg2  1  0.0619  0.5000  0.4787  1
  I  I3  2  0.0397  0.2596  0.5974  1
  I  I4  2  0.2652  0.2496  0.3976  1
  I  I5  1  0.5542  0.5000  0.5852  1
  I  I6  1  0.5615  0.0000  0.6065  1
  I  I7  1  0.7762  0.5000  0.3896  1
  I  I8  1  0.7838  0.0000  0.4251  1
]