data_[Hg8Sb4I4]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [6.7648]
_cell_length_b [6.7648]
_cell_length_c [14.1898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Hg2SbI]
_chemical_formula_sum '[Hg8 Sb4 I4]'
_cell_volume [649.3643]
_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  0.1886  0.7500  0.6250  1.0
  Sb  Sb1  4  0.0000  0.0000  0.5000  1.0
  I  I2  4  0.0000  0.0000  0.0000  1.0
]