data_[Hg8Se4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [19.7150]
_cell_length_b [4.3874]
_cell_length_c [7.2854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Hg2SeI]
_chemical_formula_sum '[Hg8 Se4 I4]'
_cell_volume [605.3163]
_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  2  0.1299  0.5000  0.8716  1
  Hg  Hg1  2  0.3047  0.5000  0.6433  1
  Hg  Hg2  2  0.4720  0.5000  0.0936  1
  Hg  Hg3  2  0.4870  0.0000  0.5411  1
  Se  Se4  2  0.0401  0.5000  0.2530  1
  Se  Se5  2  0.4439  0.5000  0.6929  1
  I  I6  2  0.2169  0.0000  0.4685  1
  I  I7  2  0.3191  0.5000  0.0547  1
]