data_[N4Cl8F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.4014]
_cell_length_b [6.0956]
_cell_length_c [16.6976]
_cell_angle_alpha [88.9046]
_cell_angle_beta [84.1410]
_cell_angle_gamma [81.0886]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NCl2F]
_chemical_formula_sum '[N4 Cl8 F4]'
_cell_volume [440.2581]
_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
[
  N  N0  2  0.2438  0.1998  0.6610  1
  N  N1  2  0.2692  0.2024  0.1576  1
  Cl  Cl2  2  0.1466  0.0405  0.5808  1
  Cl  Cl3  2  0.2433  0.4753  0.6269  1
  Cl  Cl4  2  0.2798  0.4023  0.0781  1
  Cl  Cl5  2  0.4810  0.0412  0.8747  1
  F  F6  2  0.0237  0.7864  0.2804  1
  F  F7  2  0.4248  0.2911  0.2190  1
]