data_[As28I12]
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 [Im-3m]
_cell_length_a [10.3867]
_cell_length_b [10.3867]
_cell_length_c [10.3867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [As7I3]
_chemical_formula_sum '[As28 I12]'
_cell_volume [1120.5529]
_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
[
  As  As0  16  0.1882  0.1882  0.1882  1
  As  As1  12  0.0000  0.2500  0.5000  1
  I  I2  12  0.0000  0.0000  0.3329  1
]