data_[P4S4I4]
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 [P2_1/c]
_cell_length_a [9.3363]
_cell_length_b [4.7507]
_cell_length_c [13.0885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.7935]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PSI]
_chemical_formula_sum '[P4 S4 I4]'
_cell_volume [432.8133]
_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
[
  P  P0  4  0.1770  0.2447  0.3357  1.0
  S  S1  4  0.0552  0.5799  0.3647  1.0
  I  I2  4  0.3477  0.0273  0.7693  1.0
]