data_[Cd3Pb1I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.6172]
_cell_length_b [8.8303]
_cell_length_c [18.5614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Cd3PbI8]
_chemical_formula_sum '[Cd3 Pb1 I8]'
_cell_volume [1248.4866]
_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
[
  Cd  Cd0  2  0.5000  0.2468  0.5000  1
  Cd  Cd1  1  0.0000  0.0000  0.5000  1
  Pb  Pb2  1  0.0000  0.5000  0.5000  1
  I  I3  4  0.1771  0.2352  0.5960  1
  I  I4  2  0.3289  0.0000  0.4085  1
  I  I5  2  0.3562  0.5000  0.4045  1
]