data_[Sn3Pb1I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [8.8557]
_cell_length_b [19.0561]
_cell_length_c [7.6564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Sn3PbI8]
_chemical_formula_sum '[Sn3 Pb1 I8]'
_cell_volume [1292.0618]
_cell_formula_units_Z [1]
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
[
  Sn  Sn0  2  0.2484  0.5000  0.4988  1
  Sn  Sn1  1  0.0000  0.5000  0.9998  1
  Pb  Pb2  1  0.5000  0.5000  0.9986  1
  I  I3  4  0.2471  0.3934  0.1679  1
  I  I4  2  0.0000  0.3944  0.6674  1
  I  I5  2  0.5000  0.3940  0.6593  1
]