data_[Hg6S2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [9.5420]
_cell_length_b [9.5420]
_cell_length_c [7.4410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Hg3SI3]
_chemical_formula_sum '[Hg6 S2 I6]'
_cell_volume [586.7350]
_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  6  0.1825  0.3650  0.7500  1
  S  S1  2  0.3333  0.6667  0.7500  1
  I  I2  6  0.1691  0.3381  0.2500  1
]