data_[As2S2I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.8137]
_cell_length_b [3.9027]
_cell_length_c [7.5520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5831]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [AsSI]
_chemical_formula_sum '[As2 S2 I2]'
_cell_volume [200.6202]
_cell_formula_units_Z [2]
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  2  0.2906  0.7500  0.5097  1.0
  S  S1  2  0.4138  0.2500  0.3249  1.0
  I  I2  2  0.1190  0.2500  0.7567  1.0
]