data_[Sr6Al6I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Al  1.6100  1.2500  0.6750
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.5682]
_cell_length_b [4.5682]
_cell_length_c [38.6700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [SrAlI]
_chemical_formula_sum '[Sr6 Al6 I6]'
_cell_volume [698.8576]
_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
[
  Sr  Sr0  3  0.0000  0.0000  0.8024  1.0
  Sr  Sr1  3  0.0000  0.0000  0.9280  1.0
  Al  Al2  3  0.0000  0.0000  0.1985  1.0
  Al  Al3  3  0.0000  0.0000  0.5319  1.0
  I  I4  3  0.0000  0.0000  0.0854  1.0
  I  I5  3  0.0000  0.0000  0.3117  1.0
]