data_[Hg2As4I16]
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 [11.5391]
_cell_length_b [12.8856]
_cell_length_c [9.5456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0232]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hg(AsI4)2]
_chemical_formula_sum '[Hg2 As4 I16]'
_cell_volume [1264.3644]
_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  2  0.0000  0.0000  0.0000  1.0
  As  As1  4  0.2057  0.0000  0.6537  1.0
  I  I2  8  0.1842  0.1586  0.8109  1.0
  I  I3  4  0.0478  0.5000  0.2673  1.0
  I  I4  4  0.2135  0.0000  0.2707  1.0
]