data_[Ba2Fe36O54]
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 [P6_3/mmc]
_cell_length_a [6.0225]
_cell_length_b [6.0225]
_cell_length_c [33.1237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba(Fe2O3)9]
_chemical_formula_sum '[Ba2 Fe36 O54]'
_cell_volume [1040.4493]
_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  2  0.0000  0.0000  0.2500  1
  Fe  Fe1  12  0.1668  0.3336  0.6499  1
  Fe  Fe2  6  0.0000  0.5000  0.0000  1
  Fe  Fe3  4  0.0000  0.0000  0.0556  1
  Fe  Fe4  4  0.3333  0.6667  0.0967  1
  Fe  Fe5  4  0.3333  0.6667  0.2079  1
  Fe  Fe6  4  0.3333  0.6667  0.9266  1
  Fe  Fe7  2  0.3333  0.6667  0.7500  1
  O  O8  12  0.0226  0.5113  0.6105  1
  O  O9  12  0.1630  0.3260  0.1786  1
  O  O10  12  0.1749  0.8251  0.5344  1
  O  O11  6  0.0322  0.5161  0.2500  1
  O  O12  4  0.0000  0.0000  0.1125  1
  O  O13  4  0.3333  0.6667  0.4660  1
  O  O14  4  0.3333  0.6667  0.8193  1
]