data_[Cs4Hg4Pb4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [9.6442]
_cell_length_b [8.7207]
_cell_length_c [13.5942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3359]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsHgPbI3]
_chemical_formula_sum '[Cs4 Hg4 Pb4 I12]'
_cell_volume [1124.7711]
_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
[
  Cs  Cs0  4  0.1773  0.5000  0.3056  1.0
  Hg  Hg1  4  0.0000  0.2009  0.5000  1.0
  Pb  Pb2  4  0.1908  0.0000  0.1149  1.0
  I  I3  8  0.0899  0.2315  0.8681  1.0
  I  I4  4  0.2469  0.5000  0.6539  1.0
]