data_[Cs12P6I6F36]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.6348]
_cell_length_b [5.6348]
_cell_length_c [57.3905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2PIF6]
_chemical_formula_sum '[Cs12 P6 I6 F36]'
_cell_volume [1578.0592]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.1216  1.0
  Cs  Cs1  6  0.0000  0.0000  0.2889  1.0
  P  P2  3  -0.0000  -0.0000  0.5000  1.0
  P  P3  3  0.0000  0.0000  0.0000  1.0
  I  I4  6  0.0000  0.0000  0.4160  1.0
  F  F5  18  0.0586  0.5293  0.1502  1.0
  F  F6  18  0.0590  0.5295  0.6832  1.0
]