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 [Cm]
_cell_length_a [9.0777]
_cell_length_b [6.6816]
_cell_length_c [7.3087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6159]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ni6OF11]
_chemical_formula_sum '[Ni12 O2 F22]'
_cell_volume [412.1213]
_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  2  0.0017  0.0000  0.9994  1.0
  Ni  Ni1  2  0.1601  0.5000  0.6681  1.0
  Ni  Ni2  2  0.1667  0.5000  0.1666  1.0
  Ni  Ni3  2  0.3348  0.0000  0.3395  1.0
  Ni  Ni4  2  0.3369  0.0000  0.8285  1.0
  Ni  Ni5  2  0.4990  0.5000  0.4999  1.0
  O  O6  2  0.4338  0.0000  0.6296  1.0
  F  F7  4  0.0007  0.3029  1.0000  1.0
  F  F8  4  0.1655  0.1958  0.6670  1.0
  F  F9  4  0.3340  0.3038  0.3330  1.0
  F  F10  2  0.0664  0.5000  0.3687  1.0
  F  F11  2  0.1012  0.0000  0.2974  1.0
  F  F12  2  0.2361  0.0000  0.0366  1.0
  F  F13  2  0.2686  0.5000  0.9650  1.0
  F  F14  2  0.3943  0.5000  0.7009  1.0
]