data_[Cs4Pb4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0667]
_cell_length_b [12.8975]
_cell_length_c [8.7834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsPbI3]
_chemical_formula_sum '[Cs4 Pb4 I12]'
_cell_volume [1027.1163]
_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  0.0728  0.7500  0.0246  1.0
  Pb  Pb1  4  0.0000  0.0000  0.5000  1.0
  I  I2  8  0.1990  0.0397  0.8040  1.0
  I  I3  4  0.0129  0.2500  0.4043  1.0
]