data_[Hg2S2I2]
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 [P-1]
_cell_length_a [4.9629]
_cell_length_b [7.0892]
_cell_length_c [7.1080]
_cell_angle_alpha [62.8693]
_cell_angle_beta [80.9097]
_cell_angle_gamma [80.7061]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HgSI]
_chemical_formula_sum '[Hg2 S2 I2]'
_cell_volume [218.6237]
_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  0.0052  0.2354  0.2528  1.0
  S  S1  2  0.3910  0.9310  0.4387  1.0
  I  I2  2  0.1493  0.6532  0.1606  1.0
]