data_[P12N9Cl33]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [10.9221]
_cell_length_b [10.9221]
_cell_length_c [15.4194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [P4N3Cl11]
_chemical_formula_sum '[P12 N9 Cl33]'
_cell_volume [1592.9700]
_cell_formula_units_Z [3]
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  9  0.1342  0.7734  0.2733  1.0
  P  P1  3  0.0000  0.0000  0.6195  1.0
  N  N2  9  0.1598  0.0673  0.5861  1.0
  Cl  Cl3  9  0.0664  0.5057  0.0453  1.0
  Cl  Cl4  9  0.0728  0.6910  0.6290  1.0
  Cl  Cl5  9  0.0977  0.8710  0.1758  1.0
  Cl  Cl6  3  0.0000  0.0000  0.0264  1.0
  Cl  Cl7  3  0.0000  0.0000  0.7523  1.0
]