data_[Pb4I4F24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7541]
_cell_length_b [9.3926]
_cell_length_c [9.0472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.8187]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PbIF6]
_chemical_formula_sum '[Pb4 I4 F24]'
_cell_volume [768.7827]
_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
[
  Pb  Pb0  4  0.2500  0.2500  0.0000  1
  I  I1  4  0.2500  0.2500  0.5000  1
  F  F2  8  0.0291  0.2690  0.2423  1
  F  F3  8  0.2145  0.2717  0.6859  1
  F  F4  4  0.2344  0.0000  0.9706  1
  F  F5  4  0.2378  0.0000  0.4976  1
]