data_[P3S1I4Cl3]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [7.5835]
_cell_length_b [7.5835]
_cell_length_c [6.8278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [P3SI4Cl3]
_chemical_formula_sum '[P3 S1 I4 Cl3]'
_cell_volume [340.0580]
_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  3  0.1803  0.3606  0.2171  1
  S  S1  1  0.3333  0.6667  0.4002  1
  I  I2  3  0.3396  0.1698  0.4489  1
  I  I3  1  0.0000  0.0000  0.9573  1
  Cl  Cl4  3  0.0304  0.5152  0.0098  1
]