data_[Zr12Hg8I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.1364]
_cell_length_b [20.6086]
_cell_length_c [11.2491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7952]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr3Hg2I9]
_chemical_formula_sum '[Zr12 Hg8 I36]'
_cell_volume [2533.2130]
_cell_formula_units_Z [4]
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
[
  Zr  Zr0  8  0.1546  0.0943  0.6617  1
  Zr  Zr1  4  0.1254  0.0000  0.3506  1
  Hg  Hg2  8  0.1058  0.3337  0.7805  1
  I  I3  8  0.0260  0.1000  0.8257  1
  I  I4  8  0.1887  0.3100  0.1745  1
  I  I5  8  0.2046  0.4009  0.4897  1
  I  I6  4  0.0000  0.1979  0.5000  1
  I  I7  4  0.1762  0.5000  0.1623  1
  I  I8  4  0.2430  0.5000  0.8026  1
]