data_[P16S16]
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
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.8048]
_cell_length_b [9.7262]
_cell_length_c [9.6200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8582]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PS]
_chemical_formula_sum '[P16 S16]'
_cell_volume [985.6175]
_cell_formula_units_Z [16]
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  8  0.0062  0.2019  0.4193  1.0
  P  P1  8  0.1396  0.3758  0.3549  1.0
  S  S2  8  0.1748  0.2892  0.1653  1.0
  S  S3  4  0.0000  0.0608  0.2500  1.0
  S  S4  4  0.0000  0.4828  0.7500  1.0
]