data_[Ba4Fe2Br2O6]
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
  Br  2.9600  1.1500  0.8825
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.1252]
_cell_length_b [4.1252]
_cell_length_c [16.5989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Ba2FeBrO3]
_chemical_formula_sum '[Ba4 Fe2 Br2 O6]'
_cell_volume [282.4628]
_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  0.5000  0.6800  1.0
  Ba  Ba1  2  0.0000  0.5000  0.9104  1.0
  Fe  Fe2  2  0.0000  0.5000  0.1903  1.0
  Br  Br3  2  0.0000  0.5000  0.4103  1.0
  O  O4  4  0.0000  0.0000  0.2106  1.0
  O  O5  2  0.0000  0.5000  0.0753  1.0
]