data_[As8I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.6557]
_cell_length_b [8.3564]
_cell_length_c [14.2950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [AsI]
_chemical_formula_sum '[As8 I8]'
_cell_volume [675.6019]
_cell_formula_units_Z [8]
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
[
  As  As0  4  0.1135  0.8259  0.5958  1.0
  As  As1  4  0.1354  0.0890  0.9569  1.0
  I  I2  4  0.0740  0.8741  0.3137  1.0
  I  I3  4  0.1681  0.5768  0.9287  1.0
]