data_[Hg4Bi2I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Bi  2.0200  1.6000  1.0350
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5189]
_cell_length_b [12.6265]
_cell_length_c [7.4628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3267]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hg2BiI8]
_chemical_formula_sum '[Hg4 Bi2 I16]'
_cell_volume [1152.4626]
_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  4  0.2142  0.0000  0.6706  1.0
  Bi  Bi1  2  0.0000  0.0000  0.0000  1.0
  I  I2  8  0.1001  0.1739  0.7902  1.0
  I  I3  4  0.0537  0.5000  0.2167  1.0
  I  I4  4  0.2225  0.0000  0.2884  1.0
]