data_[Al3P2I3]
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 [Pmm2]
_cell_length_a [3.9814]
_cell_length_b [10.6419]
_cell_length_c [18.6739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Al3P2I3]
_chemical_formula_sum '[Al3 P2 I3]'
_cell_volume [791.2072]
_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
[
  Al  Al0  2  0.0000  0.2320  0.5050  1
  Al  Al1  1  0.5000  0.5000  0.5426  1
  P  P2  2  0.5000  0.2960  0.5682  1
  I  I3  2  0.0000  0.2305  0.3715  1
  I  I4  1  0.0000  0.0000  0.5680  1
]