data_[Sr4Al4I4]
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 [Cm]
_cell_length_a [7.9137]
_cell_length_b [4.5689]
_cell_length_c [13.1806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2440]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SrAlI]
_chemical_formula_sum '[Sr4 Al4 I4]'
_cell_volume [465.7287]
_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
[
  Sr  Sr0  2  0.1328  0.5000  0.2159  1.0
  Sr  Sr1  2  0.2662  0.5000  0.5930  1.0
  Al  Al2  2  0.0330  0.0000  0.4045  1.0
  Al  Al3  2  0.3663  0.0000  0.4045  1.0
  I  I4  2  0.1530  0.0000  0.7442  1.0
  I  I5  2  0.4125  0.5000  0.0645  1.0
]