data_[Hg2Pb4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [24.7523]
_cell_length_b [4.5196]
_cell_length_c [19.1973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hg(PbI3)2]
_chemical_formula_sum '[Hg2 Pb4 I12]'
_cell_volume [2147.6298]
_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  0.0000  0.5000  0.5000  1
  Pb  Pb1  4  0.1648  0.0000  0.4989  1
  I  I2  4  0.0657  0.5000  0.6093  1
  I  I3  4  0.1173  0.5000  0.3984  1
  I  I4  4  0.2332  0.5000  0.5942  1
]