data_[Cu12O2F22]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.8107]
_cell_length_b [19.6446]
_cell_length_c [3.0973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9610]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Cu6OF11]
_chemical_formula_sum '[Cu12 O2 F22]'
_cell_volume [414.1515]
_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
[
  Cu  Cu0  2  0.0000  0.0009  0.5000  1.0
  Cu  Cu1  2  0.0000  0.1708  0.0000  1.0
  Cu  Cu2  2  0.0000  0.3436  0.5000  1.0
  Cu  Cu3  2  0.0000  0.4937  0.0000  1.0
  Cu  Cu4  2  0.0000  0.6622  0.5000  1.0
  Cu  Cu5  2  0.0000  0.8315  0.0000  1.0
  O  O6  2  0.0000  0.4002  0.0000  1.0
  F  F7  4  0.1867  0.8321  0.5032  1.0
  F  F8  4  0.1939  0.1684  0.4991  1.0
  F  F9  4  0.2070  0.4989  0.4472  1.0
  F  F10  2  0.0000  0.0675  0.0000  1.0
  F  F11  2  0.0000  0.2743  0.0000  1.0
  F  F12  2  0.0000  0.5948  0.0000  1.0
  F  F13  2  0.0000  0.7274  0.0000  1.0
  F  F14  2  0.0000  0.9349  0.0000  1.0
]