data_[Hg10I9]
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 [P31m]
_cell_length_a [13.1856]
_cell_length_b [13.1856]
_cell_length_c [21.2750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Hg10I9]
_chemical_formula_sum '[Hg10 I9]'
_cell_volume [3203.3289]
_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
[
  Hg  Hg0  6  0.2014  0.5445  0.4427  1
  Hg  Hg1  3  0.0000  0.2081  0.6221  1
  Hg  Hg2  1  0.0000  0.0000  0.6615  1
  I  I3  6  0.1964  0.7999  0.5361  1
  I  I4  3  0.0000  0.4848  0.3665  1
]