data_[Ba4Nb2O8F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Nb  1.6000  1.4500  0.8200
  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 [11.4387]
_cell_length_b [3.3984]
_cell_length_c [7.4817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2NbO4F]
_chemical_formula_sum '[Ba4 Nb2 O8 F2]'
_cell_volume [261.6830]
_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  0.1831  0.0000  0.6945  1
  Nb  Nb1  2  0.0000  0.0000  0.0000  1
  O  O2  4  0.0976  0.5000  0.9481  1
  O  O3  4  0.1331  0.0000  0.2746  1
  F  F4  2  0.0000  0.5000  0.5000  1
]