data_[Cs4Sn4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3600]
_cell_length_b [9.1987]
_cell_length_c [18.1444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsSnI3]
_chemical_formula_sum '[Cs4 Sn4 I12]'
_cell_volume [996.2334]
_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  0.0791  0.0411  0.3329  1
  Sn  Sn1  4  0.3597  0.5685  0.6085  1
  I  I2  4  0.1465  0.0411  0.8984  1
  I  I3  4  0.2922  0.6443  0.0376  1
  I  I4  4  0.4843  0.2075  0.7319  1
]