data_[Ba6Fe2O12]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4992]
_cell_length_b [6.0528]
_cell_length_c [6.3249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3089]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3FeO6]
_chemical_formula_sum '[Ba6 Fe2 O12]'
_cell_volume [335.9133]
_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  0.2390  0.0000  0.7244  1
  Ba  Ba1  2  0.0000  0.0000  0.0000  1
  Fe  Fe2  2  0.0000  0.5000  0.5000  1
  O  O3  8  0.0467  0.2792  0.3400  1
  O  O4  4  0.2065  0.5000  0.7805  1
]