data_[Ba2Al4Fe2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.0690]
_cell_length_b [4.0477]
_cell_length_c [14.2568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [BaAl2Fe]
_chemical_formula_sum '[Ba2 Al4 Fe2]'
_cell_volume [177.1040]
_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  0.5627  1
  Al  Al1  2  0.0000  0.0000  0.8996  1
  Al  Al2  2  0.0000  0.5000  0.7674  1
  Fe  Fe3  2  0.0000  0.5000  0.2704  1
]