data_[B4S16N16F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8109]
_cell_length_b [12.0394]
_cell_length_c [12.2190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0719]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BS4(NF)4]
_chemical_formula_sum '[B4 S16 N16 F16]'
_cell_volume [941.0915]
_cell_formula_units_Z [4]
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
[
  B  B0  4  0.2455  0.5552  0.7621  1
  S  S1  4  0.0685  0.2403  0.0856  1
  S  S2  4  0.2299  0.6085  0.0839  1
  S  S3  4  0.2893  0.5971  0.4115  1
  S  S4  4  0.4140  0.2447  0.9134  1
  N  N5  4  0.0250  0.6519  0.9869  1
  N  N6  4  0.0815  0.6367  0.4306  1
  N  N7  4  0.4210  0.6921  0.1290  1
  N  N8  4  0.4989  0.6557  0.4870  1
  F  F9  4  0.0791  0.6257  0.6963  1
  F  F10  4  0.1627  0.0400  0.2997  1
  F  F11  4  0.3662  0.5225  0.6934  1
  F  F12  4  0.3756  0.6143  0.8623  1
]