data_[Hg8As2I4]
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 [P2_1/m]
_cell_length_a [8.0997]
_cell_length_b [7.3215]
_cell_length_c [8.5912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0941]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Hg4AsI2]
_chemical_formula_sum '[Hg8 As2 I4]'
_cell_volume [506.5975]
_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  0.3187  0.0576  0.4785  1.0
  Hg  Hg1  2  0.1176  0.2500  0.7141  1.0
  Hg  Hg2  2  0.3272  0.7500  0.0619  1.0
  As  As3  2  0.2173  0.7500  0.3333  1.0
  I  I4  2  0.1378  0.7500  0.7558  1.0
  I  I5  2  0.3346  0.2500  0.0340  1.0
]