data_[Ba6Cu4O8F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [I4/mmm]
_cell_length_a [3.9763]
_cell_length_b [3.9763]
_cell_length_c [22.4180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba3Cu2(O2F)2]
_chemical_formula_sum '[Ba6 Cu4 O8 F4]'
_cell_volume [354.4508]
_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
[
  Ba  Ba0  4  0.0000  0.0000  0.1703  1.0
  Ba  Ba1  2  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  4  0.0000  0.0000  0.4145  1.0
  O  O3  8  0.0000  0.5000  0.0871  1.0
  F  F4  4  0.0000  0.0000  0.2933  1.0
]