data_[Hg6I2]
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 [P1]
_cell_length_a [7.0698]
_cell_length_b [7.2006]
_cell_length_c [7.2821]
_cell_angle_alpha [61.2069]
_cell_angle_beta [69.7572]
_cell_angle_gamma [64.3067]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Hg3I]
_chemical_formula_sum '[Hg6 I2]'
_cell_volume [288.3028]
_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  0.1631  0.6488  0.0968  1.0
  Hg  Hg1  1  0.2334  0.3555  0.8158  1.0
  Hg  Hg2  1  0.5006  0.7617  0.8029  1.0
  Hg  Hg3  1  0.5796  0.3588  0.3571  1.0
  Hg  Hg4  1  0.8792  0.8389  0.5815  1.0
  Hg  Hg5  1  0.9301  0.4283  0.4691  1.0
  I  I6  1  0.2689  0.9426  0.3681  1.0
  I  I7  1  0.7827  0.1432  0.9061  1.0
]