data_[Zn12Pb4I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [19.3615]
_cell_length_b [10.6405]
_cell_length_c [14.7568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.4852]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Zn3PbI9]
_chemical_formula_sum '[Zn12 Pb4 I36]'
_cell_volume [2312.2614]
_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
[
  Zn  Zn0  4  0.1165  0.0741  0.6736  1
  Zn  Zn1  4  0.3964  0.4004  0.3345  1
  Zn  Zn2  4  0.4700  0.1041  0.2074  1
  Pb  Pb3  4  0.2487  0.3094  0.5048  1
  I  I4  4  0.0545  0.1404  0.0492  1
  I  I5  4  0.1005  0.4764  0.9231  1
  I  I6  4  0.1658  0.0083  0.3818  1
  I  I7  4  0.2560  0.1680  0.7098  1
  I  I8  4  0.2627  0.4592  0.3287  1
  I  I9  4  0.3412  0.1944  0.2039  1
  I  I10  4  0.3873  0.0832  0.5413  1
  I  I11  4  0.4307  0.4212  0.7406  1
  I  I12  4  0.4873  0.2555  0.0792  1
]