data_[P12Br12N12F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  Br  2.9600  1.1500  0.8825
  N  3.0400  0.6500  0.6300
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [12.9317]
_cell_length_b [10.5747]
_cell_length_c [8.2897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [PBrNF]
_chemical_formula_sum '[P12 Br12 N12 F12]'
_cell_volume [1133.5971]
_cell_formula_units_Z [12]
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  0.1070  0.2039  0.0103  1
  P  P1  4  0.0000  0.3345  0.2448  1
  Br  Br2  8  0.2022  0.0406  0.0694  1
  Br  Br3  4  0.0000  0.2615  0.4909  1
  N  N4  8  0.1058  0.3027  0.1554  1
  N  N5  4  0.0000  0.1611  0.9324  1
  F  F6  8  0.1741  0.2638  0.8720  1
  F  F7  4  0.0000  0.4804  0.2804  1
]