data_[Ba4Al2Cu2O8]
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
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [6.0089]
_cell_length_b [6.0089]
_cell_length_c [7.0568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Ba2AlCuO4]
_chemical_formula_sum '[Ba4 Al2 Cu2 O8]'
_cell_volume [254.7992]
_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  0.0000  1
  Ba  Ba1  2  0.0000  0.5000  0.2500  1
  Al  Al2  2  0.0000  0.0000  0.5000  1
  Cu  Cu3  2  0.0000  0.5000  0.7500  1
  O  O4  8  0.1456  0.2077  0.6353  1
]