data_Cu3OF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   4.61
_cell_length_c   7.63
_cell_angle_alpha   90.0
_cell_angle_beta   91.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3OF5
_chemical_formula_sum   'Cu6 O2 F10'
_cell_volume   206.98
_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  1  0.18  0.18  0.15  1.0
  Cu  Cu1  1  0.46  0.11  0.08  1.0
  Cu  Cu2  1  0.27  0.42  0.55  1.0
  Cu  Cu3  1  0.44  0.55  0.08  1.0
  Cu  Cu4  1  0.55  0.49  0.48  1.0
  Cu  Cu5  1  0.29  0.25  0.55  1.0
  O  O6  1  0.22  0.74  0.72  1.0
  O  O7  1  0.51  0.44  0.91  1.0
  F  F8  1  0.5  0.37  0.38  1.0
  F  F9  1  0.16  0.3  0.31  1.0
  F  F10  1  0.57  1.0  0.32  1.0
  F  F11  1  0.23  0.68  0.25  1.0
  F  F12  1  0.44  0.37  0.85  1.0
  F  F13  1  0.31  0.19  0.64  1.0
  F  F14  1  0.42  0.89  0.99  1.0
  F  F15  1  0.29  0.67  0.77  1.0
  F  F16  1  0.49  0.93  0.79  1.0
  F  F17  1  0.24  0.24  0.83  1.0

data_Cu3OF5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.61
_cell_length_b   5.88
_cell_length_c   7.63
_cell_angle_alpha   91.14
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3OF5
_chemical_formula_sum   'Cu6 O2 F10'
_cell_volume   206.98
_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  1  0.45  0.56  0.92  1.0
  Cu  Cu1  1  0.51  0.45  0.52  1.0
  Cu  Cu2  1  0.58  0.73  0.45  1.0
  Cu  Cu3  1  0.75  0.71  0.45  1.0
  Cu  Cu4  1  0.82  0.82  0.85  1.0
  Cu  Cu5  1  0.89  0.54  0.92  1.0
  O  O6  1  0.26  0.78  0.28  1.0
  O  O7  1  0.56  0.49  0.09  1.0
  F  F8  1  0.0  0.43  0.68  1.0
  F  F9  1  0.07  0.51  0.21  1.0
  F  F10  1  0.11  0.58  0.01  1.0
  F  F11  1  0.32  0.77  0.75  1.0
  F  F12  1  0.33  0.71  0.23  1.0
  F  F13  1  0.63  0.5  0.62  1.0
  F  F14  1  0.63  0.56  0.15  1.0
  F  F15  1  0.7  0.84  0.69  1.0
  F  F16  1  0.76  0.76  0.17  1.0
  F  F17  1  0.81  0.69  0.36  1.0

Cu Cu Cu Cu Cu Cu O O F F F F F F F F F F