data_[Cs16P8I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  P  2.1900  1.0000  0.5500
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [9.4134]
_cell_length_b [20.0847]
_cell_length_c [9.2810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Cs2PI]
_chemical_formula_sum '[Cs16 P8 I8]'
_cell_volume [1754.7077]
_cell_formula_units_Z [8]
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  8  0.2500  0.0705  0.2500  1.0
  Cs  Cs1  8  0.2500  0.1674  0.7500  1.0
  P  P2  8  0.0000  0.0424  0.5640  1.0
  I  I3  8  0.0000  0.1963  0.0718  1.0
]