data_[Cu6As2O4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  As  2.1800  1.1500  0.6600
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8223]
_cell_length_b [6.1621]
_cell_length_c [5.3998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6485]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cu3As(OF3)2]
_chemical_formula_sum '[Cu6 As2 O4 F12]'
_cell_volume [359.3740]
_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  0.2500  0.2500  0.0000  1.0
  Cu  Cu1  2  0.0000  0.5000  0.0000  1.0
  As  As2  2  0.0000  0.0000  0.5000  1.0
  O  O3  4  0.1635  0.5000  0.9671  1.0
  F  F4  8  0.0997  0.2036  0.3944  1.0
  F  F5  4  0.0846  0.0000  0.7971  1.0
]