data_[Hg14As2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.9710]
_cell_length_b [5.5493]
_cell_length_c [15.2888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8334]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hg7AsI4]
_chemical_formula_sum '[Hg14 As2 I8]'
_cell_volume [914.2139]
_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  4  0.1010  0.5000  0.4660  1
  Hg  Hg1  4  0.1902  0.0000  0.1490  1
  Hg  Hg2  4  0.2138  0.0000  0.9194  1
  Hg  Hg3  2  0.0000  0.5000  0.0000  1
  As  As4  2  0.0000  0.0000  0.0000  1
  I  I5  4  0.0427  0.5000  0.7755  1
  I  I6  4  0.1987  0.0000  0.6147  1
]