data_[P2S3I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7208]
_cell_length_b [6.5478]
_cell_length_c [8.4009]
_cell_angle_alpha [82.5108]
_cell_angle_beta [88.3822]
_cell_angle_gamma [71.0221]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P2S3I2]
_chemical_formula_sum '[P2 S3 I2]'
_cell_volume [243.4402]
_cell_formula_units_Z [1]
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
[
  P  P0  2  0.1917  0.2775  0.0678  1
  S  S1  2  0.1849  0.4875  0.8476  1
  S  S2  1  0.0000  0.0000  0.0000  1
  I  I3  2  0.0022  0.9484  0.3272  1
]