data_[Al3As2I3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.1407]
_cell_length_b [7.7322]
_cell_length_c [19.0843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Al3As2I3]
_chemical_formula_sum '[Al3 As2 I3]'
_cell_volume [1053.7154]
_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  0.4523  0.3037  0.5167  1
  Al  Al1  1  0.8493  0.0000  0.4914  1
  As  As2  1  0.4503  0.5000  0.6101  1
  As  As3  1  0.5498  0.0000  0.5411  1
  I  I4  2  0.0475  0.2621  0.4640  1
  I  I5  1  0.5154  0.5000  0.3961  1
]