data_[Hg6S4I2]
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 [Imm2]
_cell_length_a [4.5751]
_cell_length_b [13.5039]
_cell_length_c [6.3293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Hg3S2I]
_chemical_formula_sum '[Hg6 S4 I2]'
_cell_volume [391.0322]
_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  0.0000  0.3064  0.0511  1.0
  Hg  Hg1  2  0.0000  0.0000  0.9087  1.0
  S  S2  4  0.0000  0.1711  0.7468  1.0
  I  I3  2  0.0000  0.5000  0.7383  1.0
]