data_[Cs1Ti1Pb2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ti  1.5400  1.4000  0.8517
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0157]
_cell_length_b [8.8531]
_cell_length_c [9.3602]
_cell_angle_alpha [67.2717]
_cell_angle_beta [84.2956]
_cell_angle_gamma [78.8169]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsTi(PbI4)2]
_chemical_formula_sum '[Cs1 Ti1 Pb2 I8]'
_cell_volume [600.7982]
_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
[
  Cs  Cs0  1  0.0000  0.5000  0.5000  1.0
  Ti  Ti1  1  0.0000  0.0000  0.0000  1.0
  Pb  Pb2  2  0.4307  0.9542  0.7580  1.0
  I  I3  2  0.0447  0.0189  0.6908  1.0
  I  I4  2  0.2404  0.7112  0.0852  1.0
  I  I5  2  0.2621  0.1956  0.9447  1.0
  I  I6  2  0.4928  0.2640  0.4593  1.0
]