data_[Sr4Al4I20]
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 [C2/c]
_cell_length_a [12.1058]
_cell_length_b [11.6446]
_cell_length_c [11.7898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5092]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SrAlI5]
_chemical_formula_sum '[Sr4 Al4 I20]'
_cell_volume [1460.4491]
_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  4  0.0000  0.0000  0.0000  1
  Al  Al1  4  0.0000  0.3993  0.7500  1
  I  I2  8  0.0120  0.2856  0.9420  1
  I  I3  8  0.1862  0.4589  0.3335  1
  I  I4  4  0.0000  0.1036  0.2500  1
]