data_[Ba14Fe12O4F64]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Fe  1.8300  1.4000  0.8525
  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 [17.2074]
_cell_length_b [11.6543]
_cell_length_c [7.6515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9856]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba7Fe6(OF16)2]
_chemical_formula_sum '[Ba14 Fe12 O4 F64]'
_cell_volume [1506.3088]
_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  8  0.1409  0.2931  0.3030  1
  Ba  Ba1  4  0.2338  0.5000  0.8702  1
  Ba  Ba2  2  0.0000  0.0000  0.0000  1
  Fe  Fe3  8  0.1103  0.2448  0.8003  1
  Fe  Fe4  4  0.1755  0.0000  0.5444  1
  O  O5  4  0.0377  0.5000  0.2666  1
  F  F6  8  0.0010  0.2073  0.7965  1
  F  F7  8  0.0946  0.3552  0.6102  1
  F  F8  8  0.1095  0.1200  0.6182  1
  F  F9  8  0.1158  0.3689  0.9711  1
  F  F10  8  0.1333  0.1321  0.9988  1
  F  F11  8  0.2233  0.2588  0.8117  1
  F  F12  8  0.2386  0.1178  0.4541  1
  F  F13  4  0.1125  0.0000  0.3070  1
  F  F14  4  0.2426  0.5000  0.2386  1
]