data_[Hg16Sb4Te8I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Sb  2.0500  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [8.7183]
_cell_length_b [8.8591]
_cell_length_c [12.4144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Hg4SbTe2I]
_chemical_formula_sum '[Hg16 Sb4 Te8 I4]'
_cell_volume [958.8402]
_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  8  0.0000  0.0054  0.2431  1
  Hg  Hg1  8  0.2320  0.2500  0.0046  1
  Sb  Sb2  4  0.2500  0.2500  0.2500  1
  Te  Te3  4  0.0000  0.0000  0.0000  1
  Te  Te4  4  0.2500  0.2500  0.7500  1
  I  I5  4  0.0000  0.0000  0.5000  1
]