data_[Ba12Fe9Ni3O36]
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
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.6543]
_cell_length_b [5.6543]
_cell_length_c [27.7677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba4Fe3NiO12]
_chemical_formula_sum '[Ba12 Fe9 Ni3 O36]'
_cell_volume [768.8265]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.1276  1
  Ba  Ba1  6  0.0000  0.0000  0.2878  1
  Fe  Fe2  6  0.0000  0.0000  0.4100  1
  Fe  Fe3  3  0.0000  0.0000  0.0000  1
  Ni  Ni4  3  -0.0000  -0.0000  0.5000  1
  O  O5  18  0.0012  0.5006  0.2928  1
  O  O6  18  0.0371  0.5185  0.1244  1
]