data_[Cu6O4F4]
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 [P2_1/c]
_cell_length_a [5.6642]
_cell_length_b [6.0905]
_cell_length_c [5.3215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0632]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu3(OF)2]
_chemical_formula_sum '[Cu6 O4 F4]'
_cell_volume [164.9126]
_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  4  0.4647  0.6202  0.2503  1
  Cu  Cu1  2  0.0000  0.0000  0.0000  1
  O  O2  4  0.3203  0.6239  0.5292  1
  F  F3  4  0.2214  0.1163  0.3777  1
]