data_[Si6P6Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  P  2.1900  1.0000  0.5500
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [4.2811]
_cell_length_b [14.5385]
_cell_length_c [19.5318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SiPCl]
_chemical_formula_sum '[Si6 P6 Cl6]'
_cell_volume [1215.6677]
_cell_formula_units_Z [6]
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
[
  Si  Si0  4  0.0283  0.2065  0.4838  1
  Si  Si1  2  0.4240  0.0000  0.5439  1
  P  P2  4  0.1280  0.1196  0.5796  1
  P  P3  2  0.3276  0.5000  0.6165  1
  Cl  Cl4  4  0.0439  0.1558  0.3845  1
  Cl  Cl5  2  0.0610  0.5000  0.4439  1
]