data_[P2C2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P222]
_cell_length_a [5.3095]
_cell_length_b [5.3279]
_cell_length_c [10.6810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [16]
_chemical_formula_structural [PCS4]
_chemical_formula_sum '[P2 C2 S8]'
_cell_volume [302.1462]
_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
[
  P  P0  1  0.0000  0.0000  0.5000  1
  P  P1  1  0.5000  0.0000  0.0000  1
  C  C2  1  0.0000  0.0000  0.0000  1
  C  C3  1  0.0000  0.5000  0.5000  1
  S  S4  4  0.1945  0.2948  0.3994  1
  S  S5  4  0.2064  0.1935  0.8995  1
]