data_[Hg4S4I4]
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 [Cm]
_cell_length_a [11.5124]
_cell_length_b [8.5346]
_cell_length_c [4.2729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8085]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [HgSI]
_chemical_formula_sum '[Hg4 S4 I4]'
_cell_volume [416.8673]
_cell_formula_units_Z [4]
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  0.0864  0.2111  0.5330  1
  S  S1  4  0.4664  0.3777  0.9655  1
  I  I2  2  0.1680  0.5000  0.3147  1
  I  I3  2  0.2854  0.0000  0.5657  1
]