data_[Al8P16I72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  P  2.1900  1.0000  0.5500
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.4863]
_cell_length_b [18.8099]
_cell_length_c [21.5227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [AlP2I9]
_chemical_formula_sum '[Al8 P16 I72]'
_cell_volume [4650.0888]
_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
[
  Al  Al0  8  0.1278  0.7234  0.1187  1
  P  P1  8  0.1723  0.5732  0.9118  1
  P  P2  8  0.1918  0.0015  0.8667  1
  I  I3  8  0.0034  0.0059  0.3982  1
  I  I4  8  0.0075  0.2138  0.2884  1
  I  I5  8  0.0088  0.0704  0.8673  1
  I  I6  8  0.0258  0.7272  0.0135  1
  I  I7  8  0.1532  0.6586  0.8261  1
  I  I8  8  0.1688  0.5975  0.4389  1
  I  I9  8  0.2289  0.1157  0.1190  1
  I  I10  8  0.2330  0.5460  0.2623  1
  I  I11  8  0.2476  0.6608  0.6298  1
]