data_[Cs1As1Pb2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  As  2.1800  1.1500  0.6600
  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 [7.6847]
_cell_length_b [8.0623]
_cell_length_c [10.3632]
_cell_angle_alpha [73.3424]
_cell_angle_beta [79.3889]
_cell_angle_gamma [75.1294]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsAs(PbI4)2]
_chemical_formula_sum '[Cs1 As1 Pb2 I8]'
_cell_volume [590.2715]
_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  0.0000  0.5000  1.0
  As  As1  1  0.0000  0.0000  0.0000  1.0
  Pb  Pb2  2  0.4468  0.4347  0.7456  1.0
  I  I3  2  0.1359  0.7176  0.2302  1.0
  I  I4  2  0.2511  0.2044  0.0145  1.0
  I  I5  2  0.2620  0.8247  0.8161  1.0
  I  I6  2  0.4030  0.2732  0.5190  1.0
]