data_[Ni12O2F22]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [9.3115]
_cell_length_b [6.6809]
_cell_length_c [6.6243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ni6OF11]
_chemical_formula_sum '[Ni12 O2 F22]'
_cell_volume [412.0929]
_cell_formula_units_Z [2]
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
[
  Ni  Ni0  4  0.1632  0.0000  0.0037  1.0
  Ni  Ni1  4  0.3334  0.0000  0.5024  1.0
  Ni  Ni2  2  0.0000  0.0000  0.4877  1.0
  Ni  Ni3  2  0.5000  0.0000  0.0018  1.0
  O  O4  2  0.0000  0.0000  0.1927  1.0
  F  F5  8  0.1667  0.1967  0.4985  1.0
  F  F6  4  0.3314  0.0000  0.8071  1.0
  F  F7  4  0.3331  0.0000  0.1982  1.0
  F  F8  4  0.5000  0.1965  0.5030  1.0
  F  F9  2  0.0000  0.0000  0.7948  1.0
]